diff --git a/.github/release.yml b/.github/release.yml new file mode 100644 index 0000000..5eac520 --- /dev/null +++ b/.github/release.yml @@ -0,0 +1,10 @@ +# .github/release.yml + +changelog: + categories: + - title: New Features + labels: + - New-Feature + - title: Other Changes + labels: + - "*" diff --git a/README.md b/README.md index 499e54d..c48a443 100644 --- a/README.md +++ b/README.md @@ -4,6 +4,7 @@ [![Python package](https://github.com/robinzyb/cp2kdata/actions/workflows/ci.yml/badge.svg)](https://github.com/robinzyb/cp2kdata/actions/workflows/ci.yml)[![Coverage Status](https://coveralls.io/repos/github/robinzyb/cp2kdata/badge.svg)](https://coveralls.io/github/robinzyb/cp2kdata) ![pythonv](https://img.shields.io/pypi/pyversions/cp2kdata) ![pypiv](https://img.shields.io/pypi/v/cp2kdata) +![PyPI - pip install](https://img.shields.io/pypi/dm/cp2kdata?logo=pypi&label=pip%20install) Python Package to postprocess cp2k data. diff --git a/cp2kdata/block_parser/cells.py b/cp2kdata/block_parser/cells.py index 15f1ff1..8c133e8 100644 --- a/cp2kdata/block_parser/cells.py +++ b/cp2kdata/block_parser/cells.py @@ -1,5 +1,6 @@ import regex as re import numpy as np +from ase.geometry.cell import cellpar_to_cell ALL_CELL_RE = re.compile( r""" @@ -40,3 +41,39 @@ def parse_all_cells(output_file): return np.array(all_cells, dtype=float) else: return None + + +ALL_MD_CELL_RE = re.compile( + r""" + #parse cell lengths + \sMD\|\sCell\slengths\s\[ang\]\s{9} + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + \n + #skip two lines + (.{80}\n){2} + #parse angles + \sMD\|\sCell\sangles\s\[deg\]\s{10} + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + \s{2}(?P\d\.\d{8}E(\+|\-)\d{2}) + """, + re.VERBOSE +) + +def parse_all_md_cells(output_file): + # notice that the cell of step 0 is not included + all_md_cells = [] + for match in ALL_MD_CELL_RE.finditer(output_file): + #print(match) + cell = [match["a"], match["b"], match["c"], + match["alpha"], match["beta"], match["gamma"]] + cell = np.array(cell, dtype=float) + cell = cellpar_to_cell(cell) + all_md_cells.append(cell) + + if all_md_cells: + return np.array(all_md_cells, dtype=float) + else: + return None \ No newline at end of file diff --git a/cp2kdata/block_parser/geo_opt.py b/cp2kdata/block_parser/geo_opt.py index 5442afa..4858e5a 100644 --- a/cp2kdata/block_parser/geo_opt.py +++ b/cp2kdata/block_parser/geo_opt.py @@ -50,7 +50,7 @@ ) -def parse_geo_opt(output_file) -> float: +def parse_geo_opt_info(output_file) -> float: geo_opt_info = [] for match in GEO_OPT_INFO_FIRST_RE.finditer(output_file): diff --git a/cp2kdata/block_parser/header_info.py b/cp2kdata/block_parser/header_info.py index ebb0996..f70b347 100644 --- a/cp2kdata/block_parser/header_info.py +++ b/cp2kdata/block_parser/header_info.py @@ -1,5 +1,6 @@ import regex as re from dataclasses import dataclass +# use monty.re because it can terminate on match from monty.re import regrep @@ -9,7 +10,7 @@ class Cp2kInfo: CP2K_INFO_VERSION_PATTERN = \ r"""(?xm) - ^\sCP2K\|\sversion\sstring:\s{20,42} + ^\sCP2K\|\sversion\sstring:\s{10,42} CP2K\sversion\s(?P\d{1,4}\.\d)(?:\s\(Development\sVersion\))?$ """ @@ -83,8 +84,34 @@ def parse_dft_info(filename) -> DFTInfo: patterns={ "ks_type": DFT_INFO_KS_TYPE_PATTERN, "multiplicity": DFT_INFO_MULTIPLICITY_PATTERN + }, + terminate_on_match=True + ) + + return DFTInfo(ks_type=dft_info["ks_type"][0][0][0], multiplicity=dft_info["multiplicity"][0][0][0]) + + + + +@dataclass +class MDInfo: + ensemble_type: str = None + +# PATTERNS +MD_INFO_ENSEMBLE_TYPE_PATTERN = \ + r"""(?xm) + ^\s(?:MD_PAR|MD)\|\sEnsemble\s(?:t|T)ype\s{39,60}(?P\w{3,16}) + """ + +def parse_md_info(filename): + md_info = {} + + md_info = regrep( + filename=filename, + patterns={ + "ensemble_type": MD_INFO_ENSEMBLE_TYPE_PATTERN }, terminate_on_match=True ) - return DFTInfo(ks_type=dft_info["ks_type"][0][0][0], multiplicity=dft_info["multiplicity"][0][0][0]) \ No newline at end of file + return MDInfo(ensemble_type=md_info["ensemble_type"][0][0][0]) \ No newline at end of file diff --git a/cp2kdata/block_parser/md_xyz.py b/cp2kdata/block_parser/md_xyz.py index 3db64d0..aad92a0 100644 --- a/cp2kdata/block_parser/md_xyz.py +++ b/cp2kdata/block_parser/md_xyz.py @@ -8,12 +8,12 @@ ) def parse_md_ener(ener_file): - print(f"Obtian Energies From {ener_file}") + print(f"Parsing Energies From {ener_file}") energies_list = np.loadtxt(ener_file, usecols=4, ndmin=1, dtype=np.float64) return energies_list def parse_pos_xyz(posxyz_file): - print(f"Obtian Structures From {posxyz_file}") + print(f"Parsing Structures From {posxyz_file}") fp = zopen(posxyz_file, "r") lines = fp.readlines() energies_list = [] @@ -36,7 +36,7 @@ def parse_pos_xyz(posxyz_file): return pos_list, energies_list, chemical_symbols def parse_frc_xyz(frcxyz_file): - print(f"Obtian Froces From {frcxyz_file}") + print(f"Parsing Froces From {frcxyz_file}") fp = zopen(frcxyz_file, "r") lines = fp.readlines() force_list = [] @@ -57,7 +57,7 @@ def parse_frc_xyz(frcxyz_file): #NOTE: incomplete function, do not release! def parse_pos_xyz_from_wannier(wannier_xyz_fiel): - print(f"Obtian Structures From {wannier_xyz_fiel}") + print(f"Parsing Structures From {wannier_xyz_fiel}") fp = zopen(wannier_xyz_fiel, "r") lines = fp.readlines() force_list = [] @@ -79,7 +79,7 @@ def parse_pos_xyz_from_wannier(wannier_xyz_fiel): return force_list def parse_md_stress(stress_file): - print(f"Obtian Stresses From {stress_file}") + print(f"Parsing Stresses From {stress_file}") stresses_list = np.loadtxt( stress_file, usecols=(2, 3, 4, 5, 6, 7, 8, 9, 10), diff --git a/cp2kdata/dpdata_plugin.py b/cp2kdata/dpdata_plugin.py index fbcbadd..a02111e 100644 --- a/cp2kdata/dpdata_plugin.py +++ b/cp2kdata/dpdata_plugin.py @@ -81,9 +81,10 @@ def from_labeled_system(self, file_name, **kwargs): if cells is None: if cp2kmd.filename: - cells = cp2kmd.get_init_cell() - cells = cells[np.newaxis, :, :] - cells = np.repeat(cells, repeats=num_frames, axis=0) + # cells = cp2kmd.get_init_cell() + # cells = cells[np.newaxis, :, :] + # cells = np.repeat(cells, repeats=num_frames, axis=0) + cells = cp2kmd.get_all_cells() else: print("No cell information, please check if your inputs are correct.") elif isinstance(cells, np.ndarray): @@ -168,9 +169,10 @@ def from_labeled_system(self, file_name, **kwargs): if cells is None: if cp2kmd.filename: - cells = cp2kmd.get_init_cell() - cells = cells[np.newaxis, :, :] - cells = np.repeat(cells, repeats=num_frames, axis=0) + # cells = cp2kmd.get_init_cell() + # cells = cells[np.newaxis, :, :] + # cells = np.repeat(cells, repeats=num_frames, axis=0) + cells = cp2kmd.get_all_cells() else: print("No cell information, please check if your inputs are correct.") elif isinstance(cells, np.ndarray): diff --git a/cp2kdata/output.py b/cp2kdata/output.py index 35e1d48..6fae370 100644 --- a/cp2kdata/output.py +++ b/cp2kdata/output.py @@ -1,4 +1,3 @@ -from ast import parse import sys import time import numpy as np @@ -66,7 +65,7 @@ def __init__(self, output_file=None, run_type: str=None, path_prefix=".", **kwar with open(self.filename, 'r') as fp: self.output_file = fp.read() self.cp2k_info = parse_cp2k_info(self.filename) - self.DFTInfo = parse_dft_info(self.filename) + self.dft_info = parse_dft_info(self.filename) else: self.cp2k_info = Cp2kInfo(version="Unknown") @@ -105,7 +104,7 @@ def __init__(self, output_file=None, run_type: str=None, path_prefix=".", **kwar # self.output_file) # self.mulliken_pop_list = parse_mulliken_pop_list( - # self.output_file, self.DFTInfo) + # self.output_file, self.dft_info) # self.hirshfeld_pop_list = parse_hirshfeld_pop_list(self.output_file) # self.dft_plus_u_occ = parse_dft_plus_u_occ(self.output_file) @@ -268,7 +267,7 @@ def parse_energy_force(self): "atomic_kinds": parse_atomic_kinds, "cells": parse_all_cells } - # convert kwargs to flexible attribute! + #TODO: convert kwargs to flexible attribute! self.geo_opt_info = None self.num_frames = 1 self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates( @@ -283,8 +282,10 @@ def parse_energy_force(self): def parse_geo_opt(self): self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates( self.output_file) - self.geo_opt_info = parse_geo_opt(self.output_file) + self.geo_opt_info = parse_geo_opt_info(self.output_file) self.num_frames = len(self.geo_opt_info) + self.atomic_forces_list = parse_atomic_forces_list(self.output_file) + self.stress_tensor_list = parse_stress_tensor_list(self.output_file) def parse_cell_opt(self): # initial information @@ -305,15 +306,9 @@ def parse_cell_opt(self): self.num_frames = len(self.energies_list) def parse_md(self): - - if self.filename: - self.all_cells = parse_all_cells(self.output_file) - print(f"You are reading cell information from {self.filename}") - self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates( - self.output_file) - self.atomic_kind = parse_atomic_kinds(self.output_file) + self.md_info = parse_md_info(self.filename) + self.check_md_type(md_type=self.md_info.ensemble_type) - ener_file_list = glob.glob(os.path.join(self.path_prefix, "*.ener")) if ener_file_list: self.energies_list = parse_md_ener(ener_file_list[0]) @@ -324,9 +319,13 @@ def parse_md(self): if not hasattr(self, "energies_list"): self.energies_list = energies_list_from_pos + frc_xyz_file_list = glob.glob(os.path.join(self.path_prefix,"*frc*.xyz")) if frc_xyz_file_list: self.atomic_forces_list = parse_frc_xyz(frc_xyz_file_list[0]) + else: + print(f"Parsing Forces from the CP2K output/log file: {self.filename}") + self.atomic_forces_list = parse_atomic_forces_list(self.output_file) stress_file_list = glob.glob(os.path.join(self.path_prefix,"*.stress")) if stress_file_list: @@ -336,6 +335,35 @@ def parse_md(self): self.num_frames = len(self.energies_list) + # here parse cell information + if self.filename: + + if (self.md_info.ensemble_type == "NVT") or \ + (self.md_info.ensemble_type == "NVE") or \ + (self.md_info.ensemble_type == "REFTRAJ"): + # parse the first cell + first_cell = parse_all_cells(self.output_file) + assert first_cell.shape == (1, 3, 3), \ + "cp2kdata obtains more than one cell from the output file, please check if your output file has duplicated header information." + + self.all_cells = first_cell + self.all_cells = np.repeat(self.all_cells, repeats=self.num_frames, axis=0) + + elif self.md_info.ensemble_type == "NPT_F": + # only parse the first cell + first_cell = parse_all_cells(self.output_file) + assert first_cell.shape == (1, 3, 3), \ + "cp2kdata obtains more than one cell from the output file, please check if your output file has duplicated header information." + # parse the rest of the cells + self.all_cells = parse_all_md_cells(self.output_file) + # prepend the first cell + self.all_cells = np.insert(self.all_cells, 0, first_cell[0], axis=0) + + print(f"Parsing Cells Information from {self.filename}") + self.init_atomic_coordinates, self.atom_kind_list, self.chemical_symbols = parse_init_atomic_coordinates( + self.output_file) + self.atomic_kind = parse_atomic_kinds(self.output_file) + @staticmethod def get_global_info(run_type=None, filename=None): if filename: @@ -350,11 +378,19 @@ def get_global_info(run_type=None, filename=None): def check_run_type(run_type): implemented_run_type_parsers = \ ["ENERGY_FORCE", "ENERGY", "MD", "GEO_OPT", "CELL_OPT"] - if run_type in implemented_run_type_parsers: - pass - else: + if run_type not in implemented_run_type_parsers: raise ValueError( - f"Parser for Run Type {run_type} Haven't Been Implemented Yet!" + f"Parser for Run Type {run_type} haven't been implemented yet!" + "Please contact the developer for more information." ) + @staticmethod + def check_md_type(md_type): + implemented_ensemble_type_parsers = \ + ["NVE", "NVT", "NPT_F", "REFTRAJ"] + if md_type not in implemented_ensemble_type_parsers: + raise ValueError( + f"Parser for MD Type {md_type} haven't been implemented yet!\n" + "Please contact the developer for more information." + ) diff --git a/cp2kdata/paser_func.py b/cp2kdata/paser_func.py index 38aba57..8a82e6d 100644 --- a/cp2kdata/paser_func.py +++ b/cp2kdata/paser_func.py @@ -1,13 +1,13 @@ -from .block_parser.dft_plus_u import parse_dft_plus_u_occ -from .block_parser.forces import parse_atomic_forces_list -from .block_parser.geo_opt import parse_geo_opt -from .block_parser.header_info import parse_dft_info, parse_global_info, parse_cp2k_info -from .block_parser.hirshfeld import parse_hirshfeld_pop_list -from .block_parser.mulliken import parse_mulliken_pop_list -from .block_parser.energies import parse_energies_list -from .block_parser.coordinates import parse_init_atomic_coordinates -from .block_parser.atomic_kind import parse_atomic_kinds -from .block_parser.errors_handle import parse_errors -from .block_parser.stress import parse_stress_tensor_list -from .block_parser.cells import parse_all_cells -from .block_parser.md_xyz import parse_md_ener, parse_pos_xyz, parse_frc_xyz, parse_md_stress \ No newline at end of file +from cp2kdata.block_parser.dft_plus_u import parse_dft_plus_u_occ +from cp2kdata.block_parser.forces import parse_atomic_forces_list +from cp2kdata.block_parser.geo_opt import parse_geo_opt_info +from cp2kdata.block_parser.header_info import parse_dft_info, parse_global_info, parse_cp2k_info, parse_md_info +from cp2kdata.block_parser.hirshfeld import parse_hirshfeld_pop_list +from cp2kdata.block_parser.mulliken import parse_mulliken_pop_list +from cp2kdata.block_parser.energies import parse_energies_list +from cp2kdata.block_parser.coordinates import parse_init_atomic_coordinates +from cp2kdata.block_parser.atomic_kind import parse_atomic_kinds +from cp2kdata.block_parser.errors_handle import parse_errors +from cp2kdata.block_parser.stress import parse_stress_tensor_list +from cp2kdata.block_parser.cells import parse_all_cells, parse_all_md_cells +from cp2kdata.block_parser.md_xyz import parse_md_ener, parse_pos_xyz, parse_frc_xyz, parse_md_stress \ No newline at end of file diff --git a/cp2kdata/pdos/__init__.py b/cp2kdata/pdos/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/pyproject.toml b/pyproject.toml index f8d8975..4613bf2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,4 +3,51 @@ requires = [ "setuptools", "wheel" ] -build-backend = "setuptools.build_meta" \ No newline at end of file +build-backend = "setuptools.build_meta" + +[project] +name = "Cp2kData" +version = "0.6.1" +description = "A Small Package to Postprocess Cp2k Output" +authors = [ + {name = "Yongbin Zhuang", email = "robinzhuang@outlook.com"} + ] +license = {file = "LICENSE"} +readme = "README.md" +classifiers = [ + "Programming Language :: Python :: 3.8", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL)" +] +dependencies = [ + "numpy>=1.24.3", + "scipy>=1.5.4", + "matplotlib>=3.3.2", + "ase>=3.20.1", + "dpdata", + "click", + "regex", + "monty" +] +requires-python = ">=3.8" +keywords = ["cp2k", "cp2kdata"] + +[project.urls] +homepage = "https://github.com/robinzyb/cp2kdata" +repository = "https://github.com/robinzyb/cp2kdata" + +[project.entry-points.console_scripts] +cp2kdata = "cp2kdata.cli.cmd:cli" + +[project.entry-points.'dpdata.plugins'] +'cp2kdata/e_f' = "cp2kdata.dpdata_plugin:CP2KEnergyForceFormat" +'cp2kdata/md' = "cp2kdata.dpdata_plugin:CP2KMDFormat" + + + +[tool.setuptools.packages.find] +include = ["cp2kdata*"] + + + diff --git a/setup.py b/setup.py deleted file mode 100644 index 95ab950..0000000 --- a/setup.py +++ /dev/null @@ -1,42 +0,0 @@ -import setuptools - -with open("README.md", "r", encoding="utf-8") as fh: - long_description = fh.read() - -setuptools.setup( - name="Cp2kData", - version="0.5.0", - author="Yongbin Zhuang", - author_email="robinzhuang@outlook.com", - description="A Small Package to Postprocess Cp2k Output", - long_description=long_description, - long_description_content_type="text/markdown", - url="https://github.com/robinzyb/cp2kdata", - packages=setuptools.find_packages(), - classifiers=[ - "Programming Language :: Python :: 3", - "License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL)" - ], - python_requires='>=3.6', - install_requires=[ - "numpy >= 1.24.3", - "scipy >= 1.5.4", - "matplotlib >= 3.3.2", - "ase >= 3.20.1", - "dpdata", - "click", - "regex", - "monty" - ], - extras_require={ - "debug": ["pytest", "pytest-cov"] - }, - entry_points={ - 'console_scripts': [ - 'cp2kdata=cp2kdata.cli.cmd:cli'], - 'dpdata.plugins':[ - 'cp2kdata/e_f = cp2kdata.dpdata_plugin:CP2KEnergyForceFormat', - 'cp2kdata/md = cp2kdata.dpdata_plugin:CP2KMDFormat' - ] - } -) diff --git a/tests/test_dpdata/test_labeledsys.py b/tests/test_dpdata/test_labeledsys.py index 9e64273..ac3729b 100644 --- a/tests/test_dpdata/test_labeledsys.py +++ b/tests/test_dpdata/test_labeledsys.py @@ -14,7 +14,9 @@ aimd_output_path_list = [ "tests/test_dpdata/v7.1/aimd", "tests/test_dpdata/v7.1/aimd_virial", - "tests/test_dpdata/v2022.1/aimd" + "tests/test_dpdata/v2022.1/aimd", + "tests/test_dpdata/v2023.1/aimd_nvt", + "tests/test_dpdata/v2023.1/aimd_npt_f" ] e_f_dpdata_list = [ diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-1.ener b/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-1.ener new file mode 100644 index 0000000..8eec5e2 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-1.ener @@ -0,0 +1,5 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 0 0.000000 0.437020517 800.000000000 -511.523420184 -511.074962981 0.000000000 + 1 1.000000 0.649374860 1188.731118108 -511.811215146 -511.146797625 167.915234310 + 2 2.000000 0.740796205 1356.084990036 -511.889610550 -511.129672319 37.971181663 + 3 3.000000 0.699883441 1281.190997846 -511.843046738 -511.121139873 34.917674490 diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-pos-1.xyz b/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-pos-1.xyz new file mode 100644 index 0000000..b166d96 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_npt_f/cp2k-pos-1.xyz @@ -0,0 +1,472 @@ + 116 + i = 0, time = 0.000, E = -511.5234201843 + I 1.0574263000 7.8135035100 3.2025012800 + Rb 8.5941140100 8.6100434100 6.3920960200 + N 5.3928101800 5.4028065200 4.0109673300 + H 6.0428745100 6.0541492400 4.4945756100 + N 3.8051715500 3.8121505600 2.8301474300 + C 5.1202246700 3.0130072000 3.0090321600 + H 4.9167054400 2.0707822500 3.6100900100 + H 5.4619603500 2.6201208800 2.1510049700 + C 6.1450852600 4.1065913600 3.5110968000 + H 6.8269847800 4.5570856100 2.8304055600 + H 6.7149238400 3.6060931400 4.2307658100 + C 3.0677328300 2.6511701200 2.1792703100 + H 2.1415984400 3.2611446300 2.0375564300 + I 4.2012388400 0.5578812800 6.2647084100 + C 4.0873014200 5.2780616800 2.1874014300 + H 4.6879714700 5.0273288400 1.4041031500 + H 3.1275639500 5.7520354800 1.9321099500 + C 4.8222735700 6.3275602600 3.0192283300 + H 4.1482366600 7.1326736900 3.4190731200 + H 5.6603452700 6.9061120300 2.5774372500 + H 2.8539908600 1.6187230900 2.6702353200 + I 7.1896551600 4.0606829100 0.0894423600 + C 3.1971201900 4.1364223300 4.0296818200 + H 2.3562733900 4.8850849500 3.8819018700 + H 2.8435834100 3.0823654600 4.4206211000 + C 4.2733426200 4.8348730100 4.8053652400 + H 4.7084776200 4.0229363000 5.4155867400 + H 3.8925037000 5.7855744400 5.2910385700 + H 3.5376667900 2.4028284600 1.3319555600 + I 8.4348763000 7.8135035100 3.2025012800 + Rb 15.9715640100 8.6100434100 6.3920960200 + N 11.4328921700 6.1424266700 2.9925117800 + H 11.2402249400 7.2599192100 2.8342775200 + N 11.9033555300 3.4136716400 3.3790628300 + C 13.1742938500 4.3330845700 3.5050307200 + H 13.4285057800 4.3131316900 4.4410134400 + H 13.9618624600 3.8091425300 2.9850259800 + C 12.9248645600 5.9160430700 3.0391044100 + H 13.3166452400 6.0897919900 2.1422285200 + H 13.3349077100 6.7584694200 3.6226093600 + C 12.2030258300 2.1050401200 3.6024751400 + H 11.2453452900 1.6539695000 3.4412723800 + I 12.3264423900 0.5998967900 6.1124111600 + C 11.3770498200 3.6431485200 2.1399053400 + H 12.2073613900 3.4330337400 1.5296838400 + H 10.5664171700 2.8383164300 2.0117433400 + C 10.8512192900 5.2337657800 2.0132921200 + H 9.7615563100 5.2776521900 2.1080261700 + H 11.1689975100 5.7612214600 1.1791420500 + H 12.5151190800 2.1386940500 4.3689949200 + I 13.9808147300 4.1180748000 1.0183264900 + C 10.8655067300 3.9650263700 4.2512872200 + H 9.9123199400 3.4322437900 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9.1097410783 + C 13.9311554542 4.3005881262 10.2654497302 + H 14.7682218277 4.3345210761 9.6342118128 + H 14.2784857828 3.9018660064 11.1652882053 + C 10.6582733872 3.4637456152 8.6900490545 + H 9.9904881972 4.1152336733 8.2936801802 + I 12.1577918024 1.1183847828 12.4188165683 + C 12.3917726862 5.4531963151 8.4721682208 + H 13.0703843314 4.8315988539 7.8620720191 + H 11.5662532112 6.0627771648 8.0289568427 + C 13.2468007337 6.5322254635 9.1887394756 + H 12.6980709559 7.6260945066 9.3004372791 + H 14.2236152508 6.7355820402 8.7914081382 + H 10.1969976492 2.7091631752 9.3595392842 + I 15.1474524232 4.5801613100 6.5404496435 + C 11.0666581188 5.2389588573 10.3182944151 + H 10.3733181003 6.0675971758 9.8982496399 + H 10.4382606329 4.4579771059 10.8608290426 + C 12.1411108509 5.8954043171 11.0672423057 + H 12.3358334379 5.2172399772 11.8583968404 + H 11.9599837748 7.0036735372 11.2985926078 + H 11.1778940051 2.8517644216 8.0042945023 + 116 + i = 2, time = 2.000, E = -511.8896105496 + I 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2.0039903221 + C 10.8334127012 5.2246980772 2.0041903220 + H 9.7926101063 5.2506020780 2.1211981795 + H 11.2060512467 5.7499612150 1.1258643160 + H 12.6654229281 2.0687297148 4.6417148753 + I 13.9908592331 4.1243875277 1.0204767244 + C 10.8688837587 3.9678628083 4.2520157719 + H 9.8523227498 3.4358030294 3.9471219524 + H 11.1492673313 3.5661082680 5.2004019589 + C 10.8583747454 5.6436112660 4.1522374690 + H 11.4639932579 6.1752511822 4.9540642411 + H 9.7182272277 6.0864855122 4.1042023579 + H 12.9982835589 1.8752178569 2.8827945707 + I 1.6283699416 8.3411529086 9.6592498614 + Rb 9.1735555274 9.1259864688 12.8437923518 + N 4.9337417795 5.7567025064 10.9598142493 + H 4.9905895957 6.2666210990 11.8583756148 + N 4.9241456333 4.4393514077 8.9938749830 + C 6.1103221939 3.9253937236 9.7749942337 + H 5.9049840855 2.8667054572 10.0827682571 + H 7.0589128155 4.0383395445 9.2057534604 + C 6.2593798581 4.9762934881 10.8067521846 + H 7.0534079487 5.8072544491 10.5427182085 + H 6.4812443634 4.4101035671 11.7642797303 + C 4.9377501883 3.6225343047 7.8469415500 + H 4.1043401143 3.9361681970 7.3402363732 + I 4.7760493059 1.1273809085 12.4158751449 + C 5.0190152408 6.0856327950 8.7965174653 + H 5.9984961301 6.2360958281 8.4259957120 + H 4.2005749385 6.3244762033 8.2062618745 + C 4.7491601715 6.8799156708 9.9565740294 + H 3.7484964687 7.2591807522 9.9844163769 + H 5.4570315224 7.8575962568 10.0940133349 + H 4.8171934728 2.5370944435 8.1235955233 + I 7.7584854536 4.5851711651 6.5365799399 + C 3.6553265652 4.0422856783 9.6950581317 + H 2.8100006310 4.6583384528 9.2558086178 + H 3.4692355356 2.8953904024 9.6836433473 + C 3.7962644189 4.6486713430 10.9821088936 + H 4.0630342971 3.8466890082 11.6009948630 + H 2.9406656734 5.1590497057 11.3057036230 + H 5.9502279797 3.9272264513 7.3283568724 + I 9.0105970204 8.3385026269 9.6524355450 + Rb 16.5480789262 9.1299078015 12.8365559294 + N 13.4639874489 5.8712693112 10.3916320485 + H 14.1626637294 6.4807466932 10.7517162438 + N 11.7004820870 4.3698972076 9.3084283251 + C 12.7411369470 3.3522929579 9.8646628525 + H 12.2851038556 2.7276983558 10.5825923851 + H 13.1301779626 2.6312145853 9.0602030818 + C 13.9349602490 4.3047142222 10.2573167337 + H 14.7822933128 4.3478590479 9.6102497820 + H 14.2925379139 3.8771942265 11.2098213775 + C 10.6541565226 3.4551150954 8.6871913652 + H 9.9892020106 4.1116520165 8.2617860369 + I 12.1614038573 1.1135490456 12.4174314052 + C 12.3965846889 5.4488122426 8.4674145811 + H 13.1428698267 4.8657853492 7.8489634590 + H 11.5285651747 6.0602641539 8.0571531512 + C 13.2544705029 6.5159798371 9.1954008569 + H 12.6736042516 7.6140016719 9.2962410324 + H 14.2251361554 6.7334016580 8.7944320675 + H 10.2350982342 2.7075698757 9.3979407869 + I 15.1534951608 4.5749126153 6.5384789815 + C 11.0767945587 5.2463505171 10.3238173445 + H 10.3117593739 6.0262507780 9.8941788304 + H 10.4571798551 4.4746477189 10.8936897795 + C 12.1272963215 5.9036962723 11.0530569773 + H 12.3602223631 5.2132344187 11.8497099205 + H 11.9628033554 6.9475158673 11.2923264181 + H 11.2060573957 2.8669329577 7.9895725962 + 116 + i = 3, time = 3.000, E = -511.8430467383 + I 1.0537434027 7.8095382826 3.1942060741 + Rb 8.6150533181 8.5950630624 6.3959894393 + N 5.4369285415 5.3832130044 4.0208090713 + H 6.0937682010 5.9522117892 4.6386412566 + N 3.8163678502 3.7917258583 2.8410069943 + C 5.0928794133 3.0004859293 3.0014908989 + H 4.8442190003 2.1731236166 3.5771707327 + H 5.4829062918 2.7523319046 1.9758181394 + C 6.1351527947 4.1421087857 3.4928503231 + H 6.9143326165 4.5216264379 2.8546767132 + H 6.7529145492 3.6400323881 4.2285061548 + C 3.0393633563 2.6568392930 2.2014873150 + H 2.1275514900 3.3140318062 2.0158284213 + I 4.2188486294 0.5595520097 6.2660795348 + C 4.0813653494 5.2460113201 2.2075545325 + H 4.7199060280 5.0428434985 1.3332054441 + H 3.1596454187 5.7229046533 1.9044005954 + C 4.8089269636 6.3421845354 3.0296554432 + H 4.2050153522 7.0809075482 3.5945268406 + H 5.5756128694 6.8856049854 2.5153821269 + H 2.9847036873 1.6916948780 2.6614522932 + I 7.1761106629 4.0568592457 0.0896473457 + C 3.1705087553 4.1497173315 4.0255797194 + H 2.4571962999 4.9240878096 3.9715828266 + H 2.9015390727 3.0846768935 4.4730949490 + C 4.2829959036 4.8402687794 4.8164931504 + H 4.5942367359 4.0491739760 5.4850946104 + H 3.8072340184 5.7262842401 5.2818114313 + H 3.5906683489 2.4829584841 1.2634833696 + I 8.4344064717 7.8153450958 3.2073828571 + Rb 15.9995056574 8.6137437472 6.3993461662 + N 11.4530341927 6.1210105414 2.9715603382 + H 11.3788552679 7.1876241798 2.7874539524 + N 11.8878701544 3.4083140024 3.3830625731 + C 13.1405554155 4.3538196849 3.4944074551 + H 13.4170668068 4.4493049307 4.6333314814 + H 13.9643030852 3.8035695817 3.0318180201 + C 12.8974188526 5.9040115542 3.0455467074 + H 13.3498841375 6.1018759052 1.9587989490 + H 13.3192672738 6.6576237084 3.6383387883 + C 12.1911077419 2.0862370396 3.5703225006 + H 11.2669636838 1.5393748278 3.4434422544 + I 12.3241949112 0.5820455096 6.1109916106 + C 11.3685825937 3.6338475041 2.1040640778 + H 12.2025516752 3.4402305434 1.3379849622 + H 10.5953848310 2.9815213249 1.9918892871 + C 10.8268722612 5.2183611044 1.9969531321 + H 9.7891461135 5.2388038478 2.1254515965 + H 11.2185788654 5.7326553034 1.0762551463 + H 12.7400514685 2.0268324076 4.7804532518 + I 13.9965985692 4.1273703119 1.0208291387 + C 10.8681307729 3.9707586594 4.2526855719 + H 9.8457875565 3.4577228685 3.9120337114 + H 11.1358417595 3.5408946043 5.2631829907 + C 10.8883651507 5.6305623652 4.1571107790 + H 11.4999107363 6.1439595504 5.0139512381 + H 9.4928143658 6.1578500077 4.1326938054 + H 13.0350294602 1.8308950223 2.8408722595 + I 1.6266045691 8.3424587769 9.6614927718 + Rb 9.1761839604 9.1214706468 12.8436600097 + N 4.9333775807 5.7551033451 10.9598162721 + H 5.0172197385 6.2435311401 11.9184373138 + N 4.9183665931 4.4445137975 8.9857304432 + C 6.1031494509 3.9175052015 9.7910889691 + H 5.8938099506 2.9265510092 10.1155525839 + H 7.1910754541 4.0524333215 9.1598882271 + C 6.2656450497 4.9806568377 10.8098467785 + H 7.0523781512 5.7689127387 10.4933605591 + H 6.4971093379 4.4587744528 11.8307243972 + C 4.9411922116 3.6116208309 7.8390314339 + H 4.0801647413 3.8899496115 7.3146823177 + I 4.7757507822 1.1294443889 12.4140824661 + C 5.0148701479 6.0764166768 8.7886377706 + H 5.9907888642 6.1793787546 8.3950801383 + H 4.1476933496 6.2820841900 8.1908182603 + C 4.7480229990 6.8807210250 9.9491948828 + H 3.7504409267 7.2474937759 9.9613232227 + H 5.4376260284 7.8532577351 10.0826587404 + H 4.8130214629 2.6037697281 8.1680492293 + I 7.7559787173 4.5850516647 6.5338080255 + C 3.6525342458 4.0278276252 9.6894615450 + H 2.8048917097 4.6631972988 9.2554095808 + H 3.4511733708 2.9421820454 9.6690753694 + C 3.7952279532 4.6559093588 10.9959305898 + H 4.0770824984 3.8920872219 11.6367188982 + H 2.9439460667 5.1399393279 11.3382086696 + H 5.9572701299 3.9302009488 7.3006659296 + I 9.0113549531 8.3384618497 9.6512723184 + Rb 16.5493188694 9.1273452599 12.8328689968 + N 13.4700761489 5.8664826650 10.3956204639 + H 14.1763786238 6.4748810681 10.7487233876 + N 11.7016553355 4.3717297132 9.3011378235 + C 12.7394067394 3.3581660081 9.8710711143 + H 12.2896321199 2.7324986102 10.6112923131 + H 13.1446675389 2.6629354821 9.0160352660 + C 13.9383553819 4.3085698415 10.2507549406 + H 14.7995508753 4.3598241788 9.5760253844 + H 14.3067626027 3.8632113817 11.2573278209 + C 10.6516526999 3.4461402045 8.6852582266 + H 9.9675594885 4.1176286477 8.2184371256 + I 12.1651377085 1.1086740234 12.4164852047 + C 12.4009613069 5.4445227244 8.4604377746 + H 13.2039820518 4.9080276488 7.8309871364 + H 11.5017057389 6.0454293816 8.0794517471 + C 13.2599914452 6.5010864741 9.1998525118 + H 12.6631490314 7.5745131712 9.2932743840 + H 14.2299783589 6.7306097561 8.7855575484 + H 10.2748282633 2.7147518515 9.4377780946 + I 15.1597321398 4.5695636666 6.5367344089 + C 11.0838995052 5.2522614036 10.3291567881 + H 10.2623308789 5.9704378325 9.8911166612 + H 10.4823847871 4.5063231722 10.9296944256 + C 12.1154858501 5.9115350750 11.0418464192 + H 12.3813284109 5.2151444511 11.8562914281 + H 11.9627521881 6.8919365920 11.2919788617 + H 11.2358330140 2.8782648065 7.9644128762 diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/box.npy b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/box.npy new file mode 100644 index 0000000..7ec5d33 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/box.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/coord.npy b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/coord.npy new file mode 100644 index 0000000..5f494c0 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/coord.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/energy.npy b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/energy.npy new file mode 100644 index 0000000..9ad5bb3 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/energy.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/force.npy b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/force.npy new file mode 100644 index 0000000..e04d616 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/set.000/force.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type.raw b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type.raw new file mode 100644 index 0000000..2ed1109 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type.raw @@ -0,0 +1,116 @@ +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type_map.raw b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type_map.raw new file mode 100644 index 0000000..a463e78 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_npt_f/deepmd/type_map.raw @@ -0,0 +1,5 @@ +I +Rb +N +H +C diff --git a/tests/test_dpdata/v2023.1/aimd_npt_f/output b/tests/test_dpdata/v2023.1/aimd_npt_f/output new file mode 100644 index 0000000..7bfe119 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_npt_f/output @@ -0,0 +1,4116 @@ + DBCSR| CPU Multiplication driver XSMM (U) + DBCSR| Multrec recursion limit 512 (U) + DBCSR| Multiplication stack size 1000 (D) + DBCSR| Maximum elements for images UNLIMITED (U) + DBCSR| Multiplicative factor virtual images 1 (U) + DBCSR| Use multiplication densification T (D) + DBCSR| Multiplication size stacks 3 (U) + DBCSR| Use memory pool for CPU allocation F (U) + DBCSR| Number of 3D layers SINGLE (U) + DBCSR| Use MPI memory allocation F (U) + DBCSR| Use RMA algorithm F (U) + DBCSR| Use Communication thread T (U) + DBCSR| Communication thread load 87 (D) + DBCSR| MPI: My process id 0 + DBCSR| MPI: Number of processes 18 + DBCSR| OMP: Current number of threads 1 + DBCSR| OMP: Max number of threads 1 + DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) + + + **** **** ****** ** PROGRAM STARTED AT 2023-09-26 17:10:29.226 + ***** ** *** *** ** PROGRAM STARTED ON n1 + ** **** ****** PROGRAM STARTED BY haorui + ***** ** ** ** ** PROGRAM PROCESS ID 143406 + **** ** ******* ** PROGRAM STARTED IN /home/haorui/GMY/MeHdabco_RbI3/npt + + CP2K| version string: CP2K version 2023.1 + CP2K| source code revision number: git:b888bd8 + CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum + CP2K| ed2 spglib mkl libvori libbqb + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Wed Aug 2 16:48:06 CST 2023 + CP2K| Program compiled on n1 + CP2K| Program compiled for local + CP2K| Data directory path /data/cp2k2023/cp2k-2023.1/data + CP2K| Input file name cp2k.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name POTENTIAL + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Run type MD + GLOBAL| FFT library FFTW3 + GLOBAL| Diagonalization library ELPA + GLOBAL| DGEMM library BLAS + GLOBAL| Minimum number of eigenvectors for ELPA usage 16 + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library COSMA + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 18 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8124M CPU @ 3.00GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 0 + + *** HINT in environment.F:884 :: The compiler target flags (generic) used *** + *** to build this binary cannot exploit all extensions of this CPU model *** + *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** + *** CFLAGS (ARCH file). *** + + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196482812 196482812 196482812 196482812 + MEMORY| MemFree 76368516 76368516 76368516 76368516 + MEMORY| Buffers 92464 92464 92464 92464 + MEMORY| Cached 39968520 39968520 39968520 39968520 + MEMORY| Slab 1264804 1264788 1264804 1264789 + MEMORY| SReclaimable 1059076 1059076 1059076 1059076 + MEMORY| MemLikelyFree 117488576 117488576 117488576 117488576 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1555.455670 + CELL_TOP| Vector a [angstrom 14.755 0.000 0.000 |a| = 14.754900 + CELL_TOP| Vector b [angstrom 0.725 8.168 0.000 |b| = 8.200000 + CELL_TOP| Vector c [angstrom 1.149 1.049 12.907 |c| = 13.000000 + CELL_TOP| Angle (b,c), alpha [degree]: 84.939000 + CELL_TOP| Angle (a,c), beta [degree]: 84.930000 + CELL_TOP| Angle (a,b), gamma [degree]: 84.930000 + CELL_TOP| Numerically orthorhombic: NO + CELL_TOP| Periodicity XYZ + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1555.455670 + CELL| Vector a [angstrom]: 14.755 0.000 0.000 |a| = 14.754900 + CELL| Vector b [angstrom]: 0.725 8.168 0.000 |b| = 8.200000 + CELL| Vector c [angstrom]: 1.149 1.049 12.907 |c| = 13.000000 + CELL| Angle (b,c), alpha [degree]: 84.939000 + CELL| Angle (a,c), beta [degree]: 84.930000 + CELL| Angle (a,b), gamma [degree]: 84.930000 + CELL| Numerically orthorhombic: NO + CELL| Periodicity XYZ + + CELL_REF| Volume [angstrom^3]: 1555.455670 + CELL_REF| Vector a [angstrom 14.755 0.000 0.000 |a| = 14.754900 + CELL_REF| Vector b [angstrom 0.725 8.168 0.000 |b| = 8.200000 + CELL_REF| Vector c [angstrom 1.149 1.049 12.907 |c| = 13.000000 + CELL_REF| Angle (b,c), alpha [degree]: 84.939000 + CELL_REF| Angle (a,c), beta [degree]: 84.930000 + CELL_REF| Angle (a,b), gamma [degree]: 84.930000 + CELL_REF| Numerically orthorhombic: NO + CELL_REF| Periodicity XYZ + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2022) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + FUNCTIONAL| PBE: + FUNCTIONAL| revPBE, Yingkay Zhang and Weitao Yang, Phys. Rev. Letter, vol 80,n + FUNCTIONAL| 4, p. 890, (1998){spin unpolarized} + + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011) + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| a1 Damping Factor: 0.5238 + vdW POTENTIAL| s8 Scaling Factor: 2.3550 + vdW POTENTIAL| a2 Damping Factor: 3.5016 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: I Number of atoms: 12 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q7 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 0.966173 -0.369082 + 0.828886 -0.032154 + 0.367159 0.255166 + 0.201369 0.106471 + 0.083015 0.018311 + + 1 2 3s 0.966173 0.683204 + 0.828886 -0.158631 + 0.367159 0.177969 + 0.201369 -0.294034 + 0.083015 0.146292 + + 1 3 3px 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + 1 3 3py 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + 1 3 3pz 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + + 1 4 4px 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + 1 4 4py 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + 1 4 4pz 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + + 1 5 4dx2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + 1 5 4dxy 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dxz 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dy2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + 1 5 4dyz 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dz2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + + Atomic covalent radius [Angstrom]: 1.330 + + Atomic van der Waals radius [Angstrom]: 1.980 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.594388 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.560000 8.207102 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.531928 2.308146 1.003909 -0.959156 + 1.003909 -2.856109 2.476530 + -0.959156 2.476530 -1.965685 + 1 0.589182 0.906482 0.425071 + 0.425071 -0.502950 + 2 0.739721 0.479195 + + 2. Atomic kind: Rb Number of atoms: 4 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q9 + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 15 + Number of spherical basis functions: 14 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 7.107231 -0.203041 + 2.414406 0.709693 + 1.134628 -0.083982 + 0.483816 -0.360024 + 0.198690 -0.067875 + 0.078497 0.000274 + 0.029773 0.001349 + + 1 2 3s 7.107231 -0.045315 + 2.414406 0.186778 + 1.134628 -0.035782 + 0.483816 -0.132509 + 0.198690 -0.063806 + 0.078497 0.036216 + 0.029773 0.045840 + + 1 3 4s 7.107231 0.104856 + 2.414406 -0.386115 + 1.134628 0.227638 + 0.483816 -0.000685 + 0.198690 0.330296 + 0.078497 -0.370921 + 0.029773 0.108703 + + 1 4 3px 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + 1 4 3py 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + 1 4 3pz 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + + 1 5 4px 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + 1 5 4py 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + 1 5 4pz 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + + 1 6 4dx2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + 1 6 4dxy 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dxz 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dy2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + 1 6 4dyz 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dz2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + + Atomic covalent radius [Angstrom]: 2.160 + + Atomic van der Waals radius [Angstrom]: 3.030 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.082466 + Electronic configuration (s p d ...): 3 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.490000 5.669086 -0.811627 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.281803 21.390732 -8.078667 + -8.078667 10.429514 + 1 0.285708 12.256349 -12.198541 + -12.198541 14.433508 + 2 0.541797 0.345666 + + 3. Atomic kind: N Number of atoms: 8 + + Orbital Basis Set TZVP-MOLOPT-GTH-q5 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 9.042730 -0.237404 + 3.882225 -0.265910 + 1.512880 0.102064 + 0.586631 0.295369 + 0.222851 0.088647 + 0.084583 0.003860 + 0.039194 0.000722 + + 1 2 3s 9.042730 0.259152 + 3.882225 0.251432 + 1.512880 -0.043896 + 0.586631 -0.328079 + 0.222851 0.175857 + 0.084583 0.069169 + 0.039194 0.004207 + + 1 3 4s 9.042730 0.330627 + 3.882225 0.738242 + 1.512880 -0.570149 + 0.586631 0.474918 + 0.222851 0.192885 + 0.084583 -0.214824 + 0.039194 0.031577 + + 1 4 3px 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3py 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3pz 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + + 1 5 4px 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4py 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4pz 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + + 1 6 5px 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5py 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5pz 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + + 1 7 4dx2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dxy 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dxz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dy2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dyz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dz2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + + Atomic covalent radius [Angstrom]: 0.750 + + Atomic van der Waals radius [Angstrom]: 1.550 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 4. Atomic kind: H Number of atoms: 64 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1 + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + Atomic covalent radius [Angstrom]: 0.320 + + Atomic van der Waals radius [Angstrom]: 1.090 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 5. Atomic kind: C Number of atoms: 28 + + Orbital Basis Set TZVP-MOLOPT-GTH-q4 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.132625 -0.263661 + 2.625196 -0.231112 + 1.045457 0.042712 + 0.478316 0.306085 + 0.178617 0.065483 + 0.075145 0.000568 + 0.030287 0.000417 + + 1 2 3s 6.132625 0.131937 + 2.625196 0.414269 + 1.045457 -0.593590 + 0.478316 0.644922 + 0.178617 0.069203 + 0.075145 -0.145101 + 0.030287 0.008247 + + 1 3 4s 6.132625 -1.009391 + 2.625196 -0.608763 + 1.045457 -0.320627 + 0.478316 1.417678 + 0.178617 -0.917862 + 0.075145 0.286664 + 0.030287 -0.031483 + + 1 4 3px 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3py 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3pz 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + + 1 5 4px 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4py 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4pz 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + + 1 6 5px 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5py 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5pz 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + + 1 7 4dx2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dxy 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dxz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dy2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dyz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dz2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + + Atomic covalent radius [Angstrom]: 0.770 + + Atomic van der Waals radius [Angstrom]: 1.700 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 116 + - Shell sets: 116 + - Shells: 528 + - Primitive Cartesian functions: 660 + - Cartesian basis functions: 1196 + - Spherical basis functions: 1144 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 I 53 1.057426 7.813504 3.202501 7.0000 126.9045 + 2 2 Rb 37 8.594114 8.610043 6.392096 9.0000 85.4678 + 3 3 N 7 5.392810 5.402807 4.010967 5.0000 14.0067 + 4 4 H 1 6.042875 6.054149 4.494576 1.0000 1.0079 + 5 3 N 7 3.805172 3.812151 2.830147 5.0000 14.0067 + 6 5 C 6 5.120225 3.013007 3.009032 4.0000 12.0107 + 7 4 H 1 4.916705 2.070782 3.610090 1.0000 1.0079 + 8 4 H 1 5.461960 2.620121 2.151005 1.0000 1.0079 + 9 5 C 6 6.145085 4.106591 3.511097 4.0000 12.0107 + 10 4 H 1 6.826985 4.557086 2.830406 1.0000 1.0079 + 11 4 H 1 6.714924 3.606093 4.230766 1.0000 1.0079 + 12 5 C 6 3.067733 2.651170 2.179270 4.0000 12.0107 + 13 4 H 1 2.141598 3.261145 2.037556 1.0000 1.0079 + 14 1 I 53 4.201239 0.557881 6.264708 7.0000 126.9045 + 15 5 C 6 4.087301 5.278062 2.187401 4.0000 12.0107 + 16 4 H 1 4.687971 5.027329 1.404103 1.0000 1.0079 + 17 4 H 1 3.127564 5.752035 1.932110 1.0000 1.0079 + 18 5 C 6 4.822274 6.327560 3.019228 4.0000 12.0107 + 19 4 H 1 4.148237 7.132674 3.419073 1.0000 1.0079 + 20 4 H 1 5.660345 6.906112 2.577437 1.0000 1.0079 + 21 4 H 1 2.853991 1.618723 2.670235 1.0000 1.0079 + 22 1 I 53 7.189655 4.060683 0.089442 7.0000 126.9045 + 23 5 C 6 3.197120 4.136422 4.029682 4.0000 12.0107 + 24 4 H 1 2.356273 4.885085 3.881902 1.0000 1.0079 + 25 4 H 1 2.843583 3.082365 4.420621 1.0000 1.0079 + 26 5 C 6 4.273343 4.834873 4.805365 4.0000 12.0107 + 27 4 H 1 4.708478 4.022936 5.415587 1.0000 1.0079 + 28 4 H 1 3.892504 5.785574 5.291039 1.0000 1.0079 + 29 4 H 1 3.537667 2.402828 1.331956 1.0000 1.0079 + 30 1 I 53 8.434876 7.813504 3.202501 7.0000 126.9045 + 31 2 Rb 37 15.971564 8.610043 6.392096 9.0000 85.4678 + 32 3 N 7 11.432892 6.142427 2.992512 5.0000 14.0067 + 33 4 H 1 11.240225 7.259919 2.834278 1.0000 1.0079 + 34 3 N 7 11.903356 3.413672 3.379063 5.0000 14.0067 + 35 5 C 6 13.174294 4.333085 3.505031 4.0000 12.0107 + 36 4 H 1 13.428506 4.313132 4.441013 1.0000 1.0079 + 37 4 H 1 13.961862 3.809143 2.985026 1.0000 1.0079 + 38 5 C 6 12.924865 5.916043 3.039104 4.0000 12.0107 + 39 4 H 1 13.316645 6.089792 2.142229 1.0000 1.0079 + 40 4 H 1 13.334908 6.758469 3.622609 1.0000 1.0079 + 41 5 C 6 12.203026 2.105040 3.602475 4.0000 12.0107 + 42 4 H 1 11.245345 1.653970 3.441272 1.0000 1.0079 + 43 1 I 53 12.326442 0.599897 6.112411 7.0000 126.9045 + 44 5 C 6 11.377050 3.643149 2.139905 4.0000 12.0107 + 45 4 H 1 12.207361 3.433034 1.529684 1.0000 1.0079 + 46 4 H 1 10.566417 2.838316 2.011743 1.0000 1.0079 + 47 5 C 6 10.851219 5.233766 2.013292 4.0000 12.0107 + 48 4 H 1 9.761556 5.277652 2.108026 1.0000 1.0079 + 49 4 H 1 11.168998 5.761221 1.179142 1.0000 1.0079 + 50 4 H 1 12.515119 2.138694 4.368995 1.0000 1.0079 + 51 1 I 53 13.980815 4.118075 1.018326 7.0000 126.9045 + 52 5 C 6 10.865507 3.965026 4.251287 4.0000 12.0107 + 53 4 H 1 9.912320 3.432244 4.033425 1.0000 1.0079 + 54 4 H 1 11.176145 3.624053 5.135773 1.0000 1.0079 + 55 5 C 6 10.800212 5.665882 4.153456 4.0000 12.0107 + 56 4 H 1 11.367041 6.209300 4.847699 1.0000 1.0079 + 57 4 H 1 10.138492 5.939186 4.063110 1.0000 1.0079 + 58 4 H 1 12.935853 1.934119 2.944887 1.0000 1.0079 + 59 1 I 53 1.631849 8.338199 9.655774 7.0000 126.9045 + 60 2 Rb 37 9.168537 9.134739 12.845369 9.0000 85.4678 + 61 3 N 7 4.935009 5.758345 10.965531 5.0000 14.0067 + 62 4 H 1 4.934680 6.303128 11.764962 1.0000 1.0079 + 63 3 N 7 4.935863 4.428008 9.013286 5.0000 14.0067 + 64 5 C 6 6.120420 3.942078 9.746378 4.0000 12.0107 + 65 4 H 1 5.934370 2.783883 10.017803 1.0000 1.0079 + 66 4 H 1 6.829444 3.996309 9.248057 1.0000 1.0079 + 67 5 C 6 6.248556 4.971033 10.804715 4.0000 12.0107 + 68 4 H 1 7.018321 5.830746 10.660549 1.0000 1.0079 + 69 4 H 1 6.440898 4.350129 11.621699 1.0000 1.0079 + 70 5 C 6 4.936187 3.641522 7.859054 4.0000 12.0107 + 71 4 H 1 4.094892 4.033154 7.335435 1.0000 1.0079 + 72 1 I 53 4.776795 1.123263 12.420744 7.0000 126.9045 + 73 5 C 6 5.028679 6.098764 8.808460 4.0000 12.0107 + 74 4 H 1 6.034019 6.344546 8.459983 1.0000 1.0079 + 75 4 H 1 4.273947 6.406535 8.160551 1.0000 1.0079 + 76 5 C 6 4.755909 6.879330 9.977276 4.0000 12.0107 + 77 4 H 1 3.728146 7.280987 10.042067 1.0000 1.0079 + 78 4 H 1 5.463782 7.792329 10.120797 1.0000 1.0079 + 79 4 H 1 4.836950 2.445137 8.026452 1.0000 1.0079 + 80 1 I 53 7.764078 4.585378 6.542715 7.0000 126.9045 + 81 5 C 6 3.657724 4.072135 9.701463 4.0000 12.0107 + 82 4 H 1 2.838719 4.612881 9.232698 1.0000 1.0079 + 83 4 H 1 3.515847 2.864494 9.713338 1.0000 1.0079 + 84 5 C 6 3.800928 4.639107 10.961659 4.0000 12.0107 + 85 4 H 1 4.058766 3.748798 11.585432 1.0000 1.0079 + 86 4 H 1 2.900317 5.207483 11.263672 1.0000 1.0079 + 87 4 H 1 5.876883 3.885163 7.391837 1.0000 1.0079 + 88 1 I 53 9.009299 8.338199 9.655774 7.0000 126.9045 + 89 2 Rb 37 16.545987 9.134739 12.845369 9.0000 85.4678 + 90 3 N 7 13.451226 5.875491 10.389124 5.0000 14.0067 + 91 4 H 1 14.168431 6.494068 10.825366 1.0000 1.0079 + 92 3 N 7 11.699549 4.364890 9.323947 5.0000 14.0067 + 93 5 C 6 12.749432 3.347655 9.847307 4.0000 12.0107 + 94 4 H 1 12.264805 2.714973 10.568654 1.0000 1.0079 + 95 4 H 1 13.084362 2.599699 9.155904 1.0000 1.0079 + 96 5 C 6 13.926030 4.296828 10.273998 4.0000 12.0107 + 97 4 H 1 14.762418 4.320597 9.643126 1.0000 1.0079 + 98 4 H 1 14.270093 3.930039 11.142350 1.0000 1.0079 + 99 5 C 6 10.663884 3.471894 8.694108 4.0000 12.0107 + 100 4 H 1 9.968155 4.132703 8.310654 1.0000 1.0079 + 101 1 I 53 12.154245 1.123263 12.420744 7.0000 126.9045 + 102 5 C 6 12.386450 5.457666 8.474954 4.0000 12.0107 + 103 4 H 1 12.993452 4.805233 7.867443 1.0000 1.0079 + 104 4 H 1 11.609397 6.054337 7.994831 1.0000 1.0079 + 105 5 C 6 13.237296 6.549481 9.180297 4.0000 12.0107 + 106 4 H 1 12.734161 7.611607 9.305491 1.0000 1.0079 + 107 4 H 1 14.224986 6.736956 8.776709 1.0000 1.0079 + 108 4 H 1 10.161451 2.719080 9.326270 1.0000 1.0079 + 109 1 I 53 15.141528 4.585378 6.542715 7.0000 126.9045 + 110 5 C 6 11.054308 5.230508 10.313234 4.0000 12.0107 + 111 4 H 1 10.442375 6.093543 9.901515 1.0000 1.0079 + 112 4 H 1 10.424612 4.457669 10.832722 1.0000 1.0079 + 113 5 C 6 12.155861 5.888047 11.084013 4.0000 12.0107 + 114 4 H 1 12.311146 5.223434 11.886800 1.0000 1.0079 + 115 4 H 1 11.957014 7.044208 11.307941 1.0000 1.0079 + 116 4 H 1 11.154103 2.832198 8.005156 1.0000 1.0079 + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 15 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-05 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.000000 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-05 + max_scf 20 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.3645E-02 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 160000.0 160020 159840 + PW_GRID| G-Rays 888.9 889 888 + PW_GRID| Real Space Points 160000.0 160000 160000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1687E-01 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 34560.0 35100 34128 + PW_GRID| G-Rays 320.0 325 316 + PW_GRID| Real Space Points 34560.0 34560 34560 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.8999E-01 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 6540 6420 + PW_GRID| G-Rays 108.0 109 107 + PW_GRID| Real Space Points 6480.0 7776 5832 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4556 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1280.0 1404 1152 + PW_GRID| G-Rays 35.6 39 32 + PW_GRID| Real Space Points 1280.0 1280 1280 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 32 + RS_GRID| Real space distribution over 3 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 32 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 94.0 94 94 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 117.3 118 117 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD_PAR| Molecular dynamics protocol (MD input parameters) + MD_PAR| Ensemble type NPT_F + MD_PAR| Number of time steps 3 + MD_PAR| Time step [fs] 1.000000 + MD_PAR| Temperature [K] 800.000000 + MD_PAR| Temperature tolerance [K] 0.000000 + MD_PAR| Pressure [bar] 1.013250 + MD_PAR| Barostat time constant [fs] 800.000000 + MD_PAR| Print MD information every 1 step(s) + MD_PAR| File type Print frequency [steps] File names + MD_PAR| Coordinates 1 cp2k-pos-1.xyz + MD_PAR| Cell 1 cp2k-1.cell + MD_PAR| Velocities 0 cp2k-vel-1.xyz + MD_PAR| Energies 1 cp2k-1.ener + MD_PAR| Dump 1 cp2k-1.restart + + ROT| Rotational analysis information + ROT| Principal axes and moments of inertia [a.u.] + ROT| 1 2 3 + ROT| Eigenvalues 3.56991208650E+08 4.44323949052E+08 5.44444155960E+08 + ROT| x 0.980349846496 -0.196501135347 0.017363245170 + ROT| y -0.003778162214 0.069299635496 0.997588735908 + ROT| z 0.197230585776 0.978051565270 -0.067195473856 + ROT| Number of rotovibrational vectors 6 + + DOF| Calculation of degrees of freedom + DOF| Number of atoms 116 + DOF| Number of intramolecular constraints 0 + DOF| Number of intermolecular constraints 0 + DOF| Invariants (translations + rotations) 3 + DOF| Degrees of freedom 345 + + DOF| Restraints information + DOF| Number of intramolecular restraints 0 + DOF| Number of intermolecular restraints 0 + + THERMOSTAT| Thermostat information for PARTICLES + THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling + THERMOSTAT| CSVR time constant [fs] 200.000000 + THERMOSTAT| Initial kinetic energy 0.000000000000E+00 + THERMOSTAT| End of thermostat information for PARTICLES + + THERMOSTAT| Thermostat information for BAROSTAT + THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling + THERMOSTAT| CSVR time constant [fs] 200.000000 + THERMOSTAT| Initial kinetic energy 0.000000000000E+00 + THERMOSTAT| End of thermostat information for BAROSTAT + + MD_VEL| Velocities initialization + MD_VEL| Initial temperature [K] 800.000000 + MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: I + + Electronic structure + Total number of core electrons 46.00 + Total number of valence electrons 7.00 + Total number of electrons 53.00 + Multiplicity not specified + S [ 2.00 2.00 2.00 2.00] 2.00 + P [ 6.00 6.00 6.00] 5.00 + D [ 10.00 10.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.599523 -11.164057164711 + 2 0.298319 -11.261731112738 + 3 0.574035E-02 -11.285207750878 + 4 0.213047E-01 -11.285088649594 + 5 0.503516E-02 -11.285209895964 + 6 0.378699E-02 -11.285213000175 + 7 0.211745E-05 -11.285217040406 + 8 0.233773E-06 -11.285217040407 + + Energy components [Hartree] Total Energy :: -11.285217040407 + Band Energy :: -2.419961106938 + Kinetic Energy :: 3.273267224604 + Potential Energy :: -14.558484265011 + Virial (-V/T) :: 4.447691943872 + Core Energy :: -18.661808374058 + XC Energy :: -2.141850400045 + Coulomb Energy :: 9.518441733696 + Total Pseudopotential Energy :: -22.013519462583 + Local Pseudopotential Energy :: -22.642239928683 + Nonlocal Pseudopotential Energy :: 0.628720466100 + Confinement :: 0.784438639214 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.614669 -16.726007 + + 1 1 5.000 -0.238124 -6.479695 + + + Total Electron Density at R=0: 0.000663 + + Guess for atomic kind: Rb + + Electronic structure + Total number of core electrons 28.00 + Total number of valence electrons 9.00 + Total number of electrons 37.00 + Multiplicity not specified + S [ 2.00 2.00 2.00] 2.00 1.00 + P [ 6.00 6.00] 6.00 + D [ 10.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.218635 -23.916035949591 + 2 0.641362E-01 -23.936850553851 + 3 0.754310E-03 -23.938151775332 + 4 0.785383E-04 -23.938152140300 + 5 0.406436E-05 -23.938152144592 + 6 0.234326E-05 -23.938152144605 + 7 0.300852E-07 -23.938152144611 + + Energy components [Hartree] Total Energy :: -23.938152144611 + Band Energy :: -5.745556155780 + Kinetic Energy :: 7.492866156545 + Potential Energy :: -31.431018301156 + Virial (-V/T) :: 4.194792439166 + Core Energy :: -39.650686065752 + XC Energy :: -3.585794498554 + Coulomb Energy :: 19.298328419696 + Total Pseudopotential Energy :: -47.183030609233 + Local Pseudopotential Energy :: -49.094620539982 + Nonlocal Pseudopotential Energy :: 1.911589930750 + Confinement :: 0.394783869353 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -1.148865 -31.262218 + 2 0 1.000 -0.058852 -1.601456 + + 1 1 6.000 -0.564829 -15.369774 + + + Total Electron Density at R=0: 0.000098 + + Guess for atomic kind: N + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 5.00 + Total number of electrons 7.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 3.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.286634 -9.511206244233 + 2 0.226136 -9.521008071593 + 3 0.334941E-02 -9.546227953912 + 4 0.319255E-03 -9.546232857587 + 5 0.231075E-05 -9.546232901719 + 6 0.107038E-05 -9.546232901721 + 7 0.383398E-08 -9.546232901721 + + Energy components [Hartree] Total Energy :: -9.546232901721 + Band Energy :: -2.058537546162 + Kinetic Energy :: 6.757650655055 + Potential Energy :: -16.303883556777 + Virial (-V/T) :: 2.412655579433 + Core Energy :: -15.539824007853 + XC Energy :: -2.162245692268 + Coulomb Energy :: 8.155836798400 + Total Pseudopotential Energy :: -22.334860094811 + Local Pseudopotential Energy :: -23.272667011764 + Nonlocal Pseudopotential Energy :: 0.937806916952 + Confinement :: 0.373854319030 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.664192 -18.073575 + + 1 1 3.000 -0.243385 -6.622835 + + + Total Electron Density at R=0: 0.000041 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.106529 -5.270272483724 + 2 0.700070E-01 -5.275253796046 + 3 0.257977E-03 -5.278907327451 + 4 0.489006E-04 -5.278907347137 + 5 0.128506E-06 -5.278907348859 + + Energy components [Hartree] Total Energy :: -5.278907348859 + Band Energy :: -1.297504853112 + Kinetic Energy :: 3.437573111169 + Potential Energy :: -8.716480460029 + Virial (-V/T) :: 2.535649476576 + Core Energy :: -8.301868323195 + XC Energy :: -1.382083082551 + Coulomb Energy :: 4.405044056886 + Total Pseudopotential Energy :: -11.773288188248 + Local Pseudopotential Energy :: -12.379139771298 + Nonlocal Pseudopotential Energy :: 0.605851583050 + Confinement :: 0.338467538844 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.478379 -13.017346 + + 1 1 2.000 -0.170374 -4.636105 + + + Total Electron Density at R=0: 0.000341 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 336 336.181 0.999 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.02023691 -483.7184526879 -4.84E+02 + 2 OT DIIS 0.15E+00 3.3 0.01352372 -492.9037203514 -9.19E+00 + 3 OT DIIS 0.15E+00 3.3 0.01057170 -498.7210211150 -5.82E+00 + 4 OT DIIS 0.15E+00 3.3 0.00803631 -502.4733279256 -3.75E+00 + 5 OT DIIS 0.15E+00 3.3 0.00574009 -505.8074781528 -3.33E+00 + 6 OT DIIS 0.15E+00 3.3 0.00424830 -507.8414032369 -2.03E+00 + 7 OT DIIS 0.15E+00 3.3 0.00305491 -509.2005234022 -1.36E+00 + 8 OT DIIS 0.15E+00 3.3 0.00227800 -509.9400807110 -7.40E-01 + 9 OT DIIS 0.15E+00 3.3 0.00174821 -510.3981369019 -4.58E-01 + 10 OT DIIS 0.15E+00 3.3 0.00134647 -510.6858417772 -2.88E-01 + 11 OT DIIS 0.15E+00 3.3 0.00116051 -510.8448582417 -1.59E-01 + 12 OT DIIS 0.15E+00 3.3 0.00094705 -510.9655767871 -1.21E-01 + 13 OT DIIS 0.15E+00 3.3 0.00085444 -511.0508338520 -8.53E-02 + 14 OT DIIS 0.15E+00 3.3 0.00073610 -511.1197096155 -6.89E-02 + 15 OT DIIS 0.15E+00 3.3 0.00068385 -511.1809504535 -6.12E-02 + + Leaving inner SCF loop after reaching 15 steps. + + + Electronic density on regular grids: -335.9999999901 0.0000000099 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000277 + Total charge density g-space grids: -0.0000000277 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.76341051726342 + Hartree energy: 456.49794676155670 + Exchange-correlation energy: -136.51280653574815 + Dispersion energy: -0.74830998844392 + + Total energy: -511.18095045352038 + + outer SCF iter = 1 RMS gradient = 0.68E-03 energy = -511.1809504535 + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 6.6 0.00118303 -511.2185961135 -3.76E-02 + 2 OT DIIS 0.15E+00 3.4 0.00108376 -511.2569509180 -3.84E-02 + 3 OT DIIS 0.15E+00 3.3 0.00093792 -511.3330751355 -7.61E-02 + 4 OT DIIS 0.15E+00 3.3 0.00076008 -511.4079753958 -7.49E-02 + 5 OT DIIS 0.15E+00 3.3 0.00048619 -511.4742538369 -6.63E-02 + 6 OT DIIS 0.15E+00 3.3 0.00035356 -511.4940891573 -1.98E-02 + 7 OT DIIS 0.15E+00 3.3 0.00024915 -511.5074930542 -1.34E-02 + 8 OT DIIS 0.15E+00 3.3 0.00018938 -511.5137629341 -6.27E-03 + 9 OT DIIS 0.15E+00 3.2 0.00014429 -511.5176804593 -3.92E-03 + 10 OT DIIS 0.15E+00 3.3 0.00011001 -511.5199928467 -2.31E-03 + 11 OT DIIS 0.15E+00 3.3 0.00007966 -511.5216132775 -1.62E-03 + 12 OT DIIS 0.15E+00 3.3 0.00006079 -511.5223198832 -7.07E-04 + 13 OT DIIS 0.15E+00 3.3 0.00004837 -511.5227070990 -3.87E-04 + 14 OT DIIS 0.15E+00 3.3 0.00003727 -511.5229833794 -2.76E-04 + 15 OT DIIS 0.15E+00 3.2 0.00002925 -511.5231445429 -1.61E-04 + + Leaving inner SCF loop after reaching 15 steps. + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.58872224836557 + Hartree energy: 456.40237829854419 + Exchange-correlation energy: -136.58474389326548 + Dispersion energy: -0.74830998844392 + + Total energy: -511.52314454294810 + + outer SCF iter = 2 RMS gradient = 0.29E-04 energy = -511.5231445429 + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 6.5 0.00002589 -511.5232511908 -1.07E-04 + 2 OT DIIS 0.15E+00 3.3 0.00002347 -511.5232694527 -1.83E-05 + 3 OT DIIS 0.15E+00 3.3 0.00001953 -511.5233074133 -3.80E-05 + 4 OT DIIS 0.15E+00 3.3 0.00001543 -511.5233494806 -4.21E-05 + 5 OT DIIS 0.15E+00 3.3 0.00001128 -511.5233880074 -3.85E-05 + 6 OT DIIS 0.15E+00 3.3 0.00000841 -511.5234079752 -2.00E-05 + + *** SCF run converged in 6 steps *** + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.58873698281815 + Hartree energy: 456.40225057199558 + Exchange-correlation energy: -136.58489433346267 + Dispersion energy: -0.74830998844392 + + Total energy: -511.52340797524135 + + outer SCF iter = 3 RMS gradient = 0.84E-05 energy = -511.5234079752 + outer SCF loop converged in 3 iterations or 36 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.496754 -0.496754 + 2 Rb 2 8.651827 0.348173 + 3 N 3 4.831614 0.168386 + 4 H 4 0.835284 0.164716 + 5 N 3 4.845939 0.154061 + 6 C 5 3.982936 0.017064 + 7 H 4 0.898300 0.101700 + 8 H 4 0.942380 0.057620 + 9 C 5 3.996024 0.003976 + 10 H 4 0.930616 0.069384 + 11 H 4 0.937852 0.062148 + 12 C 5 4.129866 -0.129866 + 13 H 4 0.914962 0.085038 + 14 I 1 7.579319 -0.579319 + 15 C 5 4.001285 -0.001285 + 16 H 4 0.951757 0.048243 + 17 H 4 0.911626 0.088374 + 18 C 5 4.025623 -0.025623 + 19 H 4 0.900679 0.099321 + 20 H 4 0.906733 0.093267 + 21 H 4 0.887053 0.112947 + 22 I 1 7.635675 -0.635675 + 23 C 5 4.057396 -0.057396 + 24 H 4 0.890399 0.109601 + 25 H 4 0.879593 0.120407 + 26 C 5 4.081184 -0.081184 + 27 H 4 0.912536 0.087464 + 28 H 4 0.897888 0.102112 + 29 H 4 0.963126 0.036874 + 30 I 1 7.512563 -0.512563 + 31 Rb 2 8.815068 0.184932 + 32 N 3 4.788400 0.211600 + 33 H 4 0.794249 0.205751 + 34 N 3 4.681120 0.318880 + 35 C 5 4.016212 -0.016212 + 36 H 4 0.970401 0.029599 + 37 H 4 0.976310 0.023690 + 38 C 5 4.003242 -0.003242 + 39 H 4 0.967062 0.032938 + 40 H 4 0.917083 0.082917 + 41 C 5 4.015004 -0.015004 + 42 H 4 0.956032 0.043968 + 43 I 1 7.506869 -0.506869 + 44 C 5 4.074701 -0.074701 + 45 H 4 1.004528 -0.004528 + 46 H 4 0.896257 0.103743 + 47 C 5 4.056832 -0.056832 + 48 H 4 0.912930 0.087070 + 49 H 4 0.943312 0.056688 + 50 H 4 1.043616 -0.043616 + 51 I 1 7.479417 -0.479417 + 52 C 5 4.025046 -0.025046 + 53 H 4 0.907261 0.092739 + 54 H 4 0.948976 0.051024 + 55 C 5 3.924746 0.075254 + 56 H 4 0.952461 0.047539 + 57 H 4 1.037573 -0.037573 + 58 H 4 0.963164 0.036836 + 59 I 1 7.485076 -0.485076 + 60 Rb 2 8.672345 0.327655 + 61 N 3 4.846675 0.153325 + 62 H 4 0.876399 0.123601 + 63 N 3 4.894621 0.105379 + 64 C 5 3.937853 0.062147 + 65 H 4 0.880166 0.119834 + 66 H 4 0.995630 0.004370 + 67 C 5 4.076450 -0.076450 + 68 H 4 0.884177 0.115823 + 69 H 4 0.946535 0.053465 + 70 C 5 4.198871 -0.198871 + 71 H 4 0.939536 0.060464 + 72 I 1 7.587839 -0.587839 + 73 C 5 3.958728 0.041272 + 74 H 4 0.908744 0.091256 + 75 H 4 0.934290 0.065710 + 76 C 5 4.041265 -0.041265 + 77 H 4 0.940230 0.059770 + 78 H 4 0.883648 0.116352 + 79 H 4 0.891137 0.108863 + 80 I 1 7.609701 -0.609701 + 81 C 5 4.040688 -0.040688 + 82 H 4 0.908810 0.091190 + 83 H 4 0.859287 0.140713 + 84 C 5 4.041666 -0.041666 + 85 H 4 0.912625 0.087375 + 86 H 4 0.905142 0.094858 + 87 H 4 0.981736 0.018264 + 88 I 1 7.511418 -0.511418 + 89 Rb 2 8.695129 0.304871 + 90 N 3 4.810002 0.189998 + 91 H 4 0.836013 0.163987 + 92 N 3 4.862530 0.137470 + 93 C 5 3.956664 0.043336 + 94 H 4 0.947890 0.052110 + 95 H 4 0.911143 0.088857 + 96 C 5 3.959624 0.040376 + 97 H 4 0.936188 0.063812 + 98 H 4 0.950260 0.049740 + 99 C 5 4.089360 -0.089360 + 100 H 4 0.950814 0.049186 + 101 I 1 7.571688 -0.571688 + 102 C 5 4.040038 -0.040038 + 103 H 4 0.937624 0.062376 + 104 H 4 0.912935 0.087065 + 105 C 5 4.068844 -0.068844 + 106 H 4 0.871607 0.128393 + 107 H 4 0.917480 0.082520 + 108 H 4 0.915958 0.084042 + 109 I 1 7.645210 -0.645210 + 110 C 5 4.034942 -0.034942 + 111 H 4 0.908246 0.091754 + 112 H 4 0.901364 0.098636 + 113 C 5 4.093340 -0.093340 + 114 H 4 0.927047 0.072953 + 115 H 4 0.890505 0.109495 + 116 H 4 0.939607 0.060393 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.027 -0.027 + 2 Rb 2 9.000 11.479 -2.479 + 3 N 3 5.000 5.307 -0.307 + 4 H 4 1.000 0.450 0.550 + 5 N 3 5.000 5.139 -0.139 + 6 C 5 4.000 4.414 -0.414 + 7 H 4 1.000 0.523 0.477 + 8 H 4 1.000 0.541 0.459 + 9 C 5 4.000 4.389 -0.389 + 10 H 4 1.000 0.533 0.467 + 11 H 4 1.000 0.525 0.475 + 12 C 5 4.000 4.728 -0.728 + 13 H 4 1.000 0.541 0.459 + 14 I 1 7.000 7.441 -0.441 + 15 C 5 4.000 4.430 -0.430 + 16 H 4 1.000 0.548 0.452 + 17 H 4 1.000 0.522 0.478 + 18 C 5 4.000 4.387 -0.387 + 19 H 4 1.000 0.522 0.478 + 20 H 4 1.000 0.513 0.487 + 21 H 4 1.000 0.507 0.493 + 22 I 1 7.000 7.913 -0.913 + 23 C 5 4.000 4.416 -0.416 + 24 H 4 1.000 0.530 0.470 + 25 H 4 1.000 0.521 0.479 + 26 C 5 4.000 4.445 -0.445 + 27 H 4 1.000 0.545 0.455 + 28 H 4 1.000 0.527 0.473 + 29 H 4 1.000 0.551 0.449 + 30 I 1 7.000 6.998 0.002 + 31 Rb 2 9.000 11.828 -2.828 + 32 N 3 5.000 5.310 -0.310 + 33 H 4 1.000 0.436 0.564 + 34 N 3 5.000 5.118 -0.118 + 35 C 5 4.000 4.336 -0.336 + 36 H 4 1.000 0.550 0.450 + 37 H 4 1.000 0.499 0.501 + 38 C 5 4.000 4.307 -0.307 + 39 H 4 1.000 0.530 0.470 + 40 H 4 1.000 0.515 0.485 + 41 C 5 4.000 4.573 -0.573 + 42 H 4 1.000 0.550 0.450 + 43 I 1 7.000 7.329 -0.329 + 44 C 5 4.000 4.408 -0.408 + 45 H 4 1.000 0.511 0.489 + 46 H 4 1.000 0.547 0.453 + 47 C 5 4.000 4.385 -0.385 + 48 H 4 1.000 0.532 0.468 + 49 H 4 1.000 0.543 0.457 + 50 H 4 1.000 0.580 0.420 + 51 I 1 7.000 8.241 -1.241 + 52 C 5 4.000 4.471 -0.471 + 53 H 4 1.000 0.539 0.461 + 54 H 4 1.000 0.560 0.440 + 55 C 5 4.000 4.346 -0.346 + 56 H 4 1.000 0.544 0.456 + 57 H 4 1.000 0.626 0.374 + 58 H 4 1.000 0.542 0.458 + 59 I 1 7.000 7.010 -0.010 + 60 Rb 2 9.000 11.583 -2.583 + 61 N 3 5.000 5.343 -0.343 + 62 H 4 1.000 0.483 0.517 + 63 N 3 5.000 5.120 -0.120 + 64 C 5 4.000 4.406 -0.406 + 65 H 4 1.000 0.517 0.483 + 66 H 4 1.000 0.577 0.423 + 67 C 5 4.000 4.350 -0.350 + 68 H 4 1.000 0.519 0.481 + 69 H 4 1.000 0.526 0.474 + 70 C 5 4.000 4.702 -0.702 + 71 H 4 1.000 0.561 0.439 + 72 I 1 7.000 7.507 -0.507 + 73 C 5 4.000 4.402 -0.402 + 74 H 4 1.000 0.523 0.477 + 75 H 4 1.000 0.537 0.463 + 76 C 5 4.000 4.370 -0.370 + 77 H 4 1.000 0.505 0.495 + 78 H 4 1.000 0.507 0.493 + 79 H 4 1.000 0.501 0.499 + 80 I 1 7.000 7.957 -0.957 + 81 C 5 4.000 4.470 -0.470 + 82 H 4 1.000 0.549 0.451 + 83 H 4 1.000 0.521 0.479 + 84 C 5 4.000 4.429 -0.429 + 85 H 4 1.000 0.521 0.479 + 86 H 4 1.000 0.538 0.462 + 87 H 4 1.000 0.510 0.490 + 88 I 1 7.000 6.964 0.036 + 89 Rb 2 9.000 11.525 -2.525 + 90 N 3 5.000 5.314 -0.314 + 91 H 4 1.000 0.455 0.545 + 92 N 3 5.000 5.128 -0.128 + 93 C 5 4.000 4.403 -0.403 + 94 H 4 1.000 0.514 0.486 + 95 H 4 1.000 0.526 0.474 + 96 C 5 4.000 4.413 -0.413 + 97 H 4 1.000 0.542 0.458 + 98 H 4 1.000 0.537 0.463 + 99 C 5 4.000 4.732 -0.732 + 100 H 4 1.000 0.540 0.460 + 101 I 1 7.000 7.473 -0.473 + 102 C 5 4.000 4.426 -0.426 + 103 H 4 1.000 0.523 0.477 + 104 H 4 1.000 0.538 0.462 + 105 C 5 4.000 4.354 -0.354 + 106 H 4 1.000 0.526 0.474 + 107 H 4 1.000 0.513 0.487 + 108 H 4 1.000 0.522 0.478 + 109 I 1 7.000 7.831 -0.831 + 110 C 5 4.000 4.422 -0.422 + 111 H 4 1.000 0.512 0.488 + 112 H 4 1.000 0.535 0.465 + 113 C 5 4.000 4.422 -0.422 + 114 H 4 1.000 0.560 0.440 + 115 H 4 1.000 0.498 0.502 + 116 H 4 1.000 0.540 0.460 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.523420184336146 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01422664 -0.00222926 -0.00424989 + 2 2 Rb 0.00207257 0.00391069 0.00225036 + 3 3 N 0.01405038 -0.02366109 0.02478163 + 4 4 H 0.00314042 -0.02046444 0.02369629 + 5 3 N 0.05689635 -0.04023858 -0.04177384 + 6 5 C -0.00030590 0.06476622 0.07495807 + 7 4 H 0.00437405 0.03003235 0.00856992 + 8 4 H 0.01946068 -0.01446851 -0.07292787 + 9 5 C -0.02557392 0.00796035 -0.02146116 + 10 4 H 0.00972312 -0.00842289 -0.02782696 + 11 4 H 0.01557359 0.00412469 0.03835209 + 12 5 C -0.08747513 0.04726948 0.02446309 + 13 4 H -0.00748993 -0.03308278 -0.01557462 + 14 1 I 0.00077196 -0.00409310 -0.00756014 + 15 5 C -0.04403642 0.00595850 -0.01994045 + 16 4 H 0.02775369 -0.00933010 -0.05461030 + 17 4 H -0.00236959 -0.01586817 -0.00661099 + 18 5 C -0.00450378 -0.01721809 -0.01019785 + 19 4 H 0.00565056 -0.02122392 0.00926589 + 20 4 H -0.00670900 -0.01527626 -0.01182592 + 21 4 H 0.01084037 0.04095733 0.01008048 + 22 1 I 0.02218360 0.00121026 0.01949594 + 23 5 C -0.04556694 -0.00864516 0.04625160 + 24 4 H 0.00649037 -0.02489991 -0.00095294 + 25 4 H 0.00829529 0.04755704 0.00904025 + 26 5 C 0.00188512 0.02703007 0.06355514 + 27 4 H 0.00043311 0.02166452 0.00863155 + 28 4 H 0.00062916 -0.03044486 0.00952907 + 29 4 H 0.03004808 -0.01054671 -0.07025493 + 30 1 I -0.00534811 0.00465982 -0.00198062 + 31 2 Rb 0.04006972 0.00175633 0.00223062 + 32 3 N 0.03937021 0.00665810 -0.02967939 + 33 4 H -0.00282870 -0.05706651 0.00082412 + 34 3 N 0.00148943 0.14281735 0.01767133 + 35 5 C -0.04223791 0.04150346 -0.03646101 + 36 4 H 0.01823392 0.00224486 0.11456022 + 37 4 H -0.00059128 0.00651537 0.01878724 + 38 5 C -0.03300787 -0.02891812 0.08518686 + 39 4 H 0.02228760 0.00930289 -0.07269594 + 40 4 H 0.00095668 -0.01907645 0.01892749 + 41 5 C -0.15229736 -0.01760335 -0.28730864 + 42 4 H -0.00094322 -0.02915241 0.00399260 + 43 1 I -0.05148605 -0.01907867 0.02992231 + 44 5 C -0.08920045 0.02169320 -0.06148788 + 45 4 H -0.01197789 -0.00712111 -0.03444879 + 46 4 H 0.00878825 0.03172777 -0.00654524 + 47 5 C -0.00903746 -0.03912116 -0.02211764 + 48 4 H 0.00152792 -0.00123701 -0.00398225 + 49 4 H 0.00500233 -0.00392907 -0.05786451 + 50 4 H 0.13429685 -0.01330762 0.34092838 + 51 1 I 0.09218970 -0.00720511 -0.13983178 + 52 5 C -0.02854764 0.05437719 -0.02054741 + 53 4 H 0.00652380 0.01583446 -0.00174660 + 54 4 H 0.01401111 -0.00901152 0.08557216 + 55 5 C 0.69518635 -0.32091745 0.12448288 + 56 4 H 0.00488189 -0.00185535 0.05019013 + 57 4 H -0.72601577 0.26934074 -0.06915549 + 58 4 H 0.05058708 -0.03728875 -0.05342543 + 59 1 I -0.00925900 -0.00049093 0.00222674 + 60 2 Rb 0.00086396 0.00365886 -0.00209858 + 61 3 N -0.00091148 -0.04567122 0.00232085 + 62 4 H 0.00288222 0.01146058 0.06578808 + 63 3 N -0.00836548 0.00280512 0.00779119 + 64 5 C -0.23200264 -0.03323744 0.16184059 + 65 4 H 0.00620539 0.05075781 0.00044390 + 66 4 H 0.22524804 0.01171034 -0.17167262 + 67 5 C 0.00863080 0.05097701 -0.00087900 + 68 4 H -0.01648426 -0.03723338 0.00134896 + 69 4 H 0.00216323 0.00514486 0.04236074 + 70 5 C -0.01263278 -0.04596956 -0.04318500 + 71 4 H -0.01465635 -0.00943600 -0.02333925 + 72 1 I -0.00122336 0.00046992 0.00332765 + 73 5 C 0.02421749 -0.02584101 -0.04941321 + 74 4 H -0.00136048 -0.01551379 -0.01153727 + 75 4 H -0.01957993 -0.00733780 -0.04474138 + 76 5 C 0.00843523 0.00354452 0.03043742 + 77 4 H 0.00533709 -0.00724995 0.00331711 + 78 4 H -0.01445457 -0.03543130 0.00339698 + 79 4 H 0.00255814 0.05481904 -0.00188176 + 80 1 I 0.02808291 0.01157728 -0.00888164 + 81 5 C -0.00881043 -0.03741519 -0.06003721 + 82 4 H -0.00231395 -0.01066892 -0.02341413 + 83 4 H 0.00440592 0.05561550 -0.00268393 + 84 5 C -0.00258774 0.04549302 0.10019801 + 85 4 H 0.00650718 0.02638410 0.01901967 + 86 4 H 0.00425805 -0.01237103 0.00972750 + 87 4 H -0.00368266 -0.01009694 -0.01587081 + 88 1 I -0.00045880 -0.00236676 -0.00212027 + 89 2 Rb -0.00143553 0.00473173 0.00219071 + 90 3 N 0.01826491 -0.02914425 0.05376792 + 91 4 H 0.00012538 -0.01762058 0.02287418 + 92 3 N 0.00752429 -0.00913466 -0.01155077 + 93 5 C 0.01139882 0.06836859 0.00387449 + 94 4 H -0.00230781 0.00818744 0.02370774 + 95 4 H 0.00315232 0.00344939 -0.02861870 + 96 5 C -0.04346368 0.02436556 -0.03675745 + 97 4 H 0.01752066 0.00027558 -0.03260094 + 98 4 H 0.02205307 -0.00672798 0.07639144 + 99 5 C 0.01621361 -0.00365566 0.00555726 + 100 4 H -0.03365350 0.01806648 -0.02634509 + 101 1 I -0.00038453 -0.00487379 0.01361396 + 102 5 C -0.01207850 0.00057214 -0.04838270 + 103 4 H 0.00808265 0.01293343 -0.02303355 + 104 4 H -0.00502683 -0.01527002 -0.01391577 + 105 5 C -0.02620800 0.00432891 -0.04143658 + 106 4 H 0.01316662 -0.04263115 0.00050521 + 107 4 H 0.00041968 -0.00316929 -0.02067586 + 108 4 H 0.00723605 0.01421895 0.01745439 + 109 1 I 0.01308286 -0.00353684 0.00091757 + 110 5 C -0.02607618 -0.01316810 0.01537716 + 111 4 H 0.00196530 -0.02885002 -0.00775528 + 112 4 H 0.00519847 0.03078398 0.01407938 + 113 5 C -0.00522303 0.04009087 0.03858900 + 114 4 H 0.00419181 0.00128941 0.03953247 + 115 4 H 0.00319326 -0.04983690 0.00233028 + 116 4 H 0.00966599 -0.00413082 -0.02796852 + SUM OF ATOMIC FORCES -0.00003846 -0.00313132 0.00466257 0.00561660 + + MD_INI| MD initialization + MD_INI| Potential energy [hartree] -0.511523420184E+03 + MD_INI| Kinetic energy [hartree] 0.437020517374E+00 + MD_INI| Temperature [K] 800.000000 + MD_INI| Barostat temperature [K] 800.000000 + MD_INI| Pressure [bar] 6.775054687524E+04 + MD_INI| Cell volume [bohr^3] 1.049673529197E+04 + MD_INI| Cell volume [ang^3] 1.555455670244E+03 + MD_INI| Cell lengths [bohr] 2.78827201E+01 1.54957543E+01 2.45664397E+01 + MD_INI| Cell lengths [ang] 1.47549000E+01 8.20000000E+00 1.30000000E+01 + MD_INI| Cell angles [deg] 8.49390000E+01 8.49300000E+01 8.49300000E+01 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 833741 cutoff [a.u.] 200.00 + count for grid 2: 706167 cutoff [a.u.] 66.67 + count for grid 3: 590812 cutoff [a.u.] 22.22 + count for grid 4: 535367 cutoff [a.u.] 7.41 + total gridlevel count : 2666087 + + PW_GRID| Information for grid number 5 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.3646E-02 Volume (a.u.^3) 10499.6902 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 160000.0 160020 159840 + PW_GRID| G-Rays 888.9 889 888 + PW_GRID| Real Space Points 160000.0 160000 160000 + + PW_GRID| Information for grid number 6 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1688E-01 Volume (a.u.^3) 10499.6902 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 34560.0 35100 34128 + PW_GRID| G-Rays 320.0 325 316 + PW_GRID| Real Space Points 34560.0 34560 34560 + + PW_GRID| Information for grid number 7 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.9002E-01 Volume (a.u.^3) 10499.6902 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 6540 6420 + PW_GRID| G-Rays 108.0 109 107 + PW_GRID| Real Space Points 6480.0 7776 5832 + + PW_GRID| Information for grid number 8 + PW_GRID| Number of the reference grid 5 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4557 Volume (a.u.^3) 10499.6902 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1280.0 1404 1152 + PW_GRID| G-Rays 35.6 39 32 + PW_GRID| Real Space Points 1280.0 1280 1280 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 32 + RS_GRID| Real space distribution over 3 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 32 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 94.0 94 94 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 117.3 118 117 + + RS_GRID| Information for grid number 6 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 7 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 8 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00095227 -511.7747191527 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00056686 -511.7953226335 -2.06E-02 + 3 OT DIIS 0.15E+00 3.3 0.00021697 -511.8075295792 -1.22E-02 + 4 OT DIIS 0.15E+00 3.3 0.00012124 -511.8097890920 -2.26E-03 + 5 OT DIIS 0.15E+00 3.3 0.00007440 -511.8106220547 -8.33E-04 + 6 OT DIIS 0.15E+00 3.3 0.00003960 -511.8110215769 -4.00E-04 + 7 OT DIIS 0.15E+00 3.3 0.00002641 -511.8111240549 -1.02E-04 + 8 OT DIIS 0.15E+00 3.3 0.00001803 -511.8111717748 -4.77E-05 + 9 OT DIIS 0.15E+00 3.3 0.00001233 -511.8111967630 -2.50E-05 + 10 OT DIIS 0.15E+00 3.3 0.00000862 -511.8112090844 -1.23E-05 + + *** SCF run converged in 10 steps *** + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00007163135985 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 313.56792252925300 + Hartree energy: 456.87716617735634 + Exchange-correlation energy: -136.32548584208106 + Dispersion energy: -0.74786141793655 + + Total energy: -511.81120908441920 + + outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -511.8112090844 + outer SCF loop converged in 1 iterations or 10 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.500011 -0.500011 + 2 Rb 2 8.643740 0.356260 + 3 N 3 4.836779 0.163221 + 4 H 4 0.830950 0.169050 + 5 N 3 4.841637 0.158363 + 6 C 5 3.968399 0.031601 + 7 H 4 0.914176 0.085824 + 8 H 4 0.940853 0.059147 + 9 C 5 3.997895 0.002105 + 10 H 4 0.934590 0.065410 + 11 H 4 0.939722 0.060278 + 12 C 5 4.122416 -0.122416 + 13 H 4 0.907843 0.092157 + 14 I 1 7.585140 -0.585140 + 15 C 5 4.006454 -0.006454 + 16 H 4 0.950758 0.049242 + 17 H 4 0.913502 0.086498 + 18 C 5 4.008797 -0.008797 + 19 H 4 0.902457 0.097543 + 20 H 4 0.911744 0.088256 + 21 H 4 0.896227 0.103773 + 22 I 1 7.629081 -0.629081 + 23 C 5 4.053941 -0.053941 + 24 H 4 0.900733 0.099267 + 25 H 4 0.871768 0.128232 + 26 C 5 4.081402 -0.081402 + 27 H 4 0.914950 0.085050 + 28 H 4 0.896686 0.103314 + 29 H 4 0.963519 0.036481 + 30 I 1 7.512543 -0.512543 + 31 Rb 2 8.813422 0.186578 + 32 N 3 4.792031 0.207969 + 33 H 4 0.790086 0.209914 + 34 N 3 4.706806 0.293194 + 35 C 5 4.046112 -0.046112 + 36 H 4 0.951774 0.048226 + 37 H 4 0.967845 0.032155 + 38 C 5 4.022538 -0.022538 + 39 H 4 0.945522 0.054478 + 40 H 4 0.925990 0.074010 + 41 C 5 4.068538 -0.068538 + 42 H 4 0.950714 0.049286 + 43 I 1 7.498635 -0.498635 + 44 C 5 4.075129 -0.075129 + 45 H 4 0.993269 0.006731 + 46 H 4 0.913224 0.086776 + 47 C 5 4.047586 -0.047586 + 48 H 4 0.925056 0.074944 + 49 H 4 0.937923 0.062077 + 50 H 4 1.001984 -0.001984 + 51 I 1 7.465387 -0.465387 + 52 C 5 4.039851 -0.039851 + 53 H 4 0.891491 0.108509 + 54 H 4 0.940779 0.059221 + 55 C 5 4.012277 -0.012277 + 56 H 4 0.923418 0.076582 + 57 H 4 0.996544 0.003456 + 58 H 4 0.945315 0.054685 + 59 I 1 7.486941 -0.486941 + 60 Rb 2 8.667049 0.332951 + 61 N 3 4.867292 0.132708 + 62 H 4 0.865690 0.134310 + 63 N 3 4.907081 0.092919 + 64 C 5 3.957107 0.042893 + 65 H 4 0.888981 0.111019 + 66 H 4 0.964048 0.035952 + 67 C 5 4.097353 -0.097353 + 68 H 4 0.875575 0.124425 + 69 H 4 0.935093 0.064907 + 70 C 5 4.193431 -0.193431 + 71 H 4 0.952016 0.047984 + 72 I 1 7.590466 -0.590466 + 73 C 5 3.939196 0.060804 + 74 H 4 0.919730 0.080270 + 75 H 4 0.941507 0.058493 + 76 C 5 4.045420 -0.045420 + 77 H 4 0.945276 0.054724 + 78 H 4 0.870488 0.129512 + 79 H 4 0.901040 0.098960 + 80 I 1 7.591381 -0.591381 + 81 C 5 4.048055 -0.048055 + 82 H 4 0.900527 0.099473 + 83 H 4 0.862693 0.137307 + 84 C 5 4.006918 -0.006918 + 85 H 4 0.927747 0.072253 + 86 H 4 0.918628 0.081372 + 87 H 4 0.970434 0.029566 + 88 I 1 7.509757 -0.509757 + 89 Rb 2 8.698791 0.301209 + 90 N 3 4.782564 0.217436 + 91 H 4 0.849672 0.150328 + 92 N 3 4.872093 0.127907 + 93 C 5 3.964650 0.035350 + 94 H 4 0.953466 0.046534 + 95 H 4 0.895954 0.104046 + 96 C 5 3.983509 0.016491 + 97 H 4 0.934664 0.065336 + 98 H 4 0.934103 0.065897 + 99 C 5 4.071633 -0.071633 + 100 H 4 0.959392 0.040608 + 101 I 1 7.573929 -0.573929 + 102 C 5 4.061880 -0.061880 + 103 H 4 0.932157 0.067843 + 104 H 4 0.902684 0.097316 + 105 C 5 4.094259 -0.094259 + 106 H 4 0.855603 0.144397 + 107 H 4 0.921133 0.078867 + 108 H 4 0.914614 0.085386 + 109 I 1 7.635289 -0.635289 + 110 C 5 4.054216 -0.054216 + 111 H 4 0.900267 0.099733 + 112 H 4 0.894834 0.105166 + 113 C 5 4.070762 -0.070762 + 114 H 4 0.926498 0.073502 + 115 H 4 0.905392 0.094608 + 116 H 4 0.941111 0.058889 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.023 -0.023 + 2 Rb 2 9.000 11.496 -2.496 + 3 N 3 5.000 5.302 -0.302 + 4 H 4 1.000 0.448 0.552 + 5 N 3 5.000 5.140 -0.140 + 6 C 5 4.000 4.412 -0.412 + 7 H 4 1.000 0.529 0.471 + 8 H 4 1.000 0.539 0.461 + 9 C 5 4.000 4.395 -0.395 + 10 H 4 1.000 0.536 0.464 + 11 H 4 1.000 0.528 0.472 + 12 C 5 4.000 4.725 -0.725 + 13 H 4 1.000 0.537 0.463 + 14 I 1 7.000 7.432 -0.432 + 15 C 5 4.000 4.434 -0.434 + 16 H 4 1.000 0.547 0.453 + 17 H 4 1.000 0.523 0.477 + 18 C 5 4.000 4.384 -0.384 + 19 H 4 1.000 0.523 0.477 + 20 H 4 1.000 0.516 0.484 + 21 H 4 1.000 0.511 0.489 + 22 I 1 7.000 7.928 -0.928 + 23 C 5 4.000 4.416 -0.416 + 24 H 4 1.000 0.531 0.469 + 25 H 4 1.000 0.518 0.482 + 26 C 5 4.000 4.454 -0.454 + 27 H 4 1.000 0.545 0.455 + 28 H 4 1.000 0.527 0.473 + 29 H 4 1.000 0.554 0.446 + 30 I 1 7.000 7.018 -0.018 + 31 Rb 2 9.000 11.848 -2.848 + 32 N 3 5.000 5.307 -0.307 + 33 H 4 1.000 0.436 0.564 + 34 N 3 5.000 5.114 -0.114 + 35 C 5 4.000 4.338 -0.338 + 36 H 4 1.000 0.539 0.461 + 37 H 4 1.000 0.496 0.504 + 38 C 5 4.000 4.312 -0.312 + 39 H 4 1.000 0.514 0.486 + 40 H 4 1.000 0.521 0.479 + 41 C 5 4.000 4.578 -0.578 + 42 H 4 1.000 0.550 0.450 + 43 I 1 7.000 7.362 -0.362 + 44 C 5 4.000 4.419 -0.419 + 45 H 4 1.000 0.500 0.500 + 46 H 4 1.000 0.551 0.449 + 47 C 5 4.000 4.387 -0.387 + 48 H 4 1.000 0.536 0.464 + 49 H 4 1.000 0.540 0.460 + 50 H 4 1.000 0.533 0.467 + 51 I 1 7.000 8.263 -1.263 + 52 C 5 4.000 4.467 -0.467 + 53 H 4 1.000 0.537 0.463 + 54 H 4 1.000 0.556 0.444 + 55 C 5 4.000 4.358 -0.358 + 56 H 4 1.000 0.539 0.461 + 57 H 4 1.000 0.552 0.448 + 58 H 4 1.000 0.535 0.465 + 59 I 1 7.000 7.006 -0.006 + 60 Rb 2 9.000 11.567 -2.567 + 61 N 3 5.000 5.344 -0.344 + 62 H 4 1.000 0.478 0.522 + 63 N 3 5.000 5.124 -0.124 + 64 C 5 4.000 4.410 -0.410 + 65 H 4 1.000 0.520 0.480 + 66 H 4 1.000 0.555 0.445 + 67 C 5 4.000 4.352 -0.352 + 68 H 4 1.000 0.520 0.480 + 69 H 4 1.000 0.515 0.485 + 70 C 5 4.000 4.705 -0.705 + 71 H 4 1.000 0.565 0.435 + 72 I 1 7.000 7.506 -0.506 + 73 C 5 4.000 4.401 -0.401 + 74 H 4 1.000 0.527 0.473 + 75 H 4 1.000 0.542 0.458 + 76 C 5 4.000 4.364 -0.364 + 77 H 4 1.000 0.510 0.490 + 78 H 4 1.000 0.500 0.500 + 79 H 4 1.000 0.511 0.489 + 80 I 1 7.000 7.979 -0.979 + 81 C 5 4.000 4.469 -0.469 + 82 H 4 1.000 0.547 0.453 + 83 H 4 1.000 0.519 0.481 + 84 C 5 4.000 4.437 -0.437 + 85 H 4 1.000 0.530 0.470 + 86 H 4 1.000 0.542 0.458 + 87 H 4 1.000 0.495 0.505 + 88 I 1 7.000 6.968 0.032 + 89 Rb 2 9.000 11.532 -2.532 + 90 N 3 5.000 5.315 -0.315 + 91 H 4 1.000 0.461 0.539 + 92 N 3 5.000 5.132 -0.132 + 93 C 5 4.000 4.402 -0.402 + 94 H 4 1.000 0.516 0.484 + 95 H 4 1.000 0.521 0.479 + 96 C 5 4.000 4.414 -0.414 + 97 H 4 1.000 0.541 0.459 + 98 H 4 1.000 0.528 0.472 + 99 C 5 4.000 4.725 -0.725 + 100 H 4 1.000 0.543 0.457 + 101 I 1 7.000 7.468 -0.468 + 102 C 5 4.000 4.422 -0.422 + 103 H 4 1.000 0.514 0.486 + 104 H 4 1.000 0.534 0.466 + 105 C 5 4.000 4.358 -0.358 + 106 H 4 1.000 0.524 0.476 + 107 H 4 1.000 0.516 0.484 + 108 H 4 1.000 0.522 0.478 + 109 I 1 7.000 7.847 -0.847 + 110 C 5 4.000 4.423 -0.423 + 111 H 4 1.000 0.509 0.491 + 112 H 4 1.000 0.534 0.466 + 113 C 5 4.000 4.416 -0.416 + 114 H 4 1.000 0.561 0.439 + 115 H 4 1.000 0.505 0.495 + 116 H 4 1.000 0.541 0.459 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.811215146463155 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01386391 -0.00255224 -0.00375017 + 2 2 Rb 0.00185825 0.00410695 0.00211786 + 3 3 N 0.01110754 -0.01661242 0.03070140 + 4 4 H -0.00230804 -0.02214200 0.01491638 + 5 3 N 0.05068887 -0.03326183 -0.04383272 + 6 5 C 0.01074233 0.08398707 0.05723430 + 7 4 H 0.00548308 0.01128942 0.01729035 + 8 4 H 0.01563341 -0.01318861 -0.06316076 + 9 5 C -0.03123666 -0.00140935 -0.01389848 + 10 4 H 0.01296876 -0.00290606 -0.03734538 + 11 4 H 0.01568424 0.00033152 0.04354440 + 12 5 C -0.08878359 0.06425598 0.01464921 + 13 4 H -0.00155123 -0.04261567 -0.01248180 + 14 1 I 0.00052900 -0.00396304 -0.00766539 + 15 5 C -0.03857859 0.00861667 -0.02178814 + 16 4 H 0.02683476 -0.00927004 -0.05034007 + 17 4 H -0.00767795 -0.01509480 -0.00634201 + 18 5 C -0.00592615 -0.02856453 0.00198083 + 19 4 H 0.00343013 -0.02045641 0.00471569 + 20 4 H 0.00077376 -0.00996218 -0.01430042 + 21 4 H 0.00441719 0.03201887 0.01500290 + 22 1 I 0.02401250 0.00146458 0.02082085 + 23 5 C -0.02462632 -0.02627049 0.05934975 + 24 4 H -0.00932906 -0.01895326 -0.00748218 + 25 4 H 0.00635079 0.05725579 0.00459533 + 26 5 C -0.00615267 0.02778531 0.05985601 + 27 4 H 0.00614954 0.02001750 0.00897702 + 28 4 H 0.00629448 -0.02997249 0.00807766 + 29 4 H 0.02958073 -0.01094288 -0.07305652 + 30 1 I -0.00723829 0.00637797 -0.00322299 + 31 2 Rb 0.03868461 0.00176929 0.00179990 + 32 3 N 0.03341270 0.01413948 -0.02642889 + 33 4 H -0.00833107 -0.05945680 0.00260880 + 34 3 N 0.00991044 0.13983444 0.01067002 + 35 5 C -0.02150394 0.03412402 0.00925237 + 36 4 H 0.00540274 0.00064138 0.06446866 + 37 4 H -0.00633285 0.01071549 0.02364140 + 38 5 C -0.01151354 -0.03597972 0.01559184 + 39 4 H -0.00004340 0.00047730 -0.01757473 + 40 4 H 0.00766206 -0.00430530 0.02855302 + 41 5 C -0.02741425 -0.01524789 -0.06570144 + 42 4 H -0.00599449 -0.02918727 0.00353012 + 43 1 I -0.05027534 -0.02317413 0.03516585 + 44 5 C -0.05665700 0.03385530 -0.06986798 + 45 4 H -0.03284535 -0.00373554 -0.01073132 + 46 4 H -0.00831162 0.01332687 -0.00949451 + 47 5 C 0.01863013 -0.03343962 -0.03389621 + 48 4 H -0.01666921 0.00107638 -0.00385492 + 49 4 H -0.00198064 -0.01014801 -0.04553233 + 50 4 H 0.03636310 -0.01571976 0.09235871 + 51 1 I 0.09566362 -0.00775488 -0.13967709 + 52 5 C -0.04220144 0.03751451 -0.01731689 + 53 4 H 0.02524115 0.02513944 0.00634432 + 54 4 H 0.00742594 -0.00421091 0.06859945 + 55 5 C 0.14695913 -0.08452733 0.07627136 + 56 4 H -0.00931301 -0.01409842 0.02475999 + 57 4 H -0.16344553 0.04690052 0.00610543 + 58 4 H 0.02776455 -0.02867589 -0.03360558 + 59 1 I -0.00915532 -0.00064174 0.00186395 + 60 2 Rb 0.00084143 0.00364316 -0.00187426 + 61 3 N 0.00181728 -0.02758332 0.02292457 + 62 4 H 0.00070814 0.00194732 0.04132944 + 63 3 N -0.00252310 -0.00392457 0.01661051 + 64 5 C -0.11548777 -0.01475271 0.07372877 + 65 4 H 0.00633180 0.04039070 -0.00125488 + 66 4 H 0.10410481 0.00069329 -0.08479281 + 67 5 C 0.01274296 0.03844050 0.01646813 + 68 4 H -0.02374718 -0.03911333 0.00804776 + 69 4 H -0.00304443 0.02015071 0.01123114 + 70 5 C 0.03060931 -0.03750833 -0.03738940 + 71 4 H -0.03545840 0.00051073 -0.03679895 + 72 1 I -0.00096810 0.00023248 0.00360703 + 73 5 C 0.02230195 -0.03817543 -0.03704748 + 74 4 H 0.00863438 -0.00793989 -0.01691317 + 75 4 H -0.02885995 -0.00171844 -0.05646439 + 76 5 C 0.02683321 0.01076029 0.03727848 + 77 4 H -0.00480165 -0.00343503 0.00574391 + 78 4 H -0.02115353 -0.04716304 0.00220147 + 79 4 H 0.00612726 0.04387594 -0.00567496 + 80 1 I 0.03048163 0.01288109 -0.00968160 + 81 5 C -0.02161598 -0.01320462 -0.05435740 + 82 4 H 0.00777817 -0.01982761 -0.01929674 + 83 4 H 0.00652069 0.05204355 -0.00112462 + 84 5 C 0.01134735 0.04316576 0.07125119 + 85 4 H 0.01224790 0.00791473 0.03048557 + 86 4 H -0.01214823 -0.00082490 0.01286133 + 87 4 H -0.03104310 -0.02015756 -0.00103745 + 88 1 I -0.00031186 -0.00272609 -0.00197503 + 89 2 Rb -0.00128707 0.00474238 0.00256248 + 90 3 N 0.00035078 -0.04208114 0.04571129 + 91 4 H 0.01526435 -0.00514268 0.03846366 + 92 3 N 0.00958869 -0.01039519 -0.00498818 + 93 5 C 0.02884625 0.06288582 -0.02960466 + 94 4 H -0.00743783 0.00003899 0.02979209 + 95 4 H -0.00628605 0.01666841 -0.00811526 + 96 5 C -0.03372691 0.01007789 -0.00104902 + 97 4 H 0.01670080 -0.00097989 -0.03154474 + 98 4 H 0.01141714 0.00686454 0.04332960 + 99 5 C 0.03372854 -0.01220669 0.02019384 + 100 4 H -0.04801472 0.02817301 -0.03125553 + 101 1 I -0.00044369 -0.00484166 0.01358804 + 102 5 C -0.01380269 0.00289527 -0.05657532 + 103 4 H -0.00840474 0.01631378 -0.01648058 + 104 4 H 0.01048124 -0.02207368 -0.01238748 + 105 5 C -0.04557569 0.02410300 -0.05135968 + 106 4 H 0.02309999 -0.05379395 0.00090305 + 107 4 H 0.00567638 -0.00149837 -0.02437001 + 108 4 H 0.00543918 0.01686134 0.01006354 + 109 1 I 0.01354086 -0.00356703 0.00114288 + 110 5 C -0.05411576 -0.02343697 0.00182818 + 111 4 H 0.01436836 -0.03151631 -0.00249128 + 112 4 H 0.01072596 0.03340158 0.00911135 + 113 5 C 0.01866333 0.02502082 0.04977553 + 114 4 H -0.00052429 0.00447576 0.03889089 + 115 4 H -0.00045491 -0.03210557 0.00524622 + 116 4 H 0.00900903 -0.00871955 -0.02889511 + SUM OF ATOMIC FORCES -0.00078156 -0.00266016 0.00263815 0.00382716 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] -0.0000000039 -0.0000000276 0.0000000348 + + MD| *************************************************************************** + MD| Step number 1 + MD| Time [fs] 1.000000 + MD| Conserved quantity [hartree] -0.511146797625E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 167.915234 167.915234 + MD| Energy drift per atom [K] -0.195547924762E+03 0.000000000000E+00 + MD| Potential energy [hartree] -0.511811215146E+03 -0.511811215146E+03 + MD| Kinetic energy [hartree] 0.649374860317E+00 0.649374860317E+00 + MD| Temperature [K] 1188.731118 1188.731118 + MD| Pressure [bar] 5.599356488343E+04 5.599356488343E+04 + MD| Barostat temperature [K] 7.864761914923E+02 7.864761914923E+02 + MD| Cell volume [bohr^3] 1.049969015094E+04 1.049969015094E+04 + MD| Cell volume [ang^3] 1.555893535161E+03 1.555893535161E+03 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 2.78896423E+01 1.54966106E+01 2.45649745E+01 + MD| Cell lengths [ang] 1.47585631E+01 8.20045315E+00 1.29992246E+01 + MD| Average cell lengths [bohr] 2.78896423E+01 1.54966106E+01 2.45649745E+01 + MD| Average cell lengths [ang] 1.47585631E+01 8.20045315E+00 1.29992246E+01 + MD| Cell angles [deg] 8.49463766E+01 8.49336263E+01 8.49453048E+01 + MD| Average cell angles [deg] 8.49463766E+01 8.49336263E+01 8.49453048E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 248 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 833720 cutoff [a.u.] 200.00 + count for grid 2: 706137 cutoff [a.u.] 66.67 + count for grid 3: 590779 cutoff [a.u.] 22.22 + count for grid 4: 535361 cutoff [a.u.] 7.41 + total gridlevel count : 2665997 + + PW_GRID| Information for grid number 9 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.3647E-02 Volume (a.u.^3) 10502.8796 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 160000.0 160020 159840 + PW_GRID| G-Rays 888.9 889 888 + PW_GRID| Real Space Points 160000.0 160000 160000 + + PW_GRID| Information for grid number 10 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1688E-01 Volume (a.u.^3) 10502.8796 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 34560.0 35100 34128 + PW_GRID| G-Rays 320.0 325 316 + PW_GRID| Real Space Points 34560.0 34560 34560 + + PW_GRID| Information for grid number 11 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.9005E-01 Volume (a.u.^3) 10502.8796 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 6540 6420 + PW_GRID| G-Rays 108.0 109 107 + PW_GRID| Real Space Points 6480.0 7776 5832 + + PW_GRID| Information for grid number 12 + PW_GRID| Number of the reference grid 9 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4559 Volume (a.u.^3) 10502.8796 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1280.0 1404 1152 + PW_GRID| G-Rays 35.6 39 32 + PW_GRID| Real Space Points 1280.0 1280 1280 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 9 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 32 + RS_GRID| Real space distribution over 3 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 32 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 94.0 94 94 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 117.3 118 117 + + RS_GRID| Information for grid number 10 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 11 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 12 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00044945 -511.8813842617 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00025975 -511.8858826402 -4.50E-03 + 3 OT DIIS 0.15E+00 3.3 0.00012166 -511.8883533095 -2.47E-03 + 4 OT DIIS 0.15E+00 3.2 0.00007237 -511.8890734427 -7.20E-04 + 5 OT DIIS 0.15E+00 3.2 0.00004329 -511.8893980981 -3.25E-04 + 6 OT DIIS 0.15E+00 3.2 0.00002538 -511.8895319169 -1.34E-04 + 7 OT DIIS 0.15E+00 3.3 0.00001605 -511.8895782674 -4.64E-05 + 8 OT DIIS 0.15E+00 3.3 0.00001165 -511.8895944940 -1.62E-05 + 9 OT DIIS 0.15E+00 3.3 0.00000808 -511.8896047894 -1.03E-05 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -335.9999999903 0.0000000097 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000279 + Total charge density g-space grids: -0.0000000279 + + Overlap energy of the core charge distribution: 0.00002572666573 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 312.38732211972467 + Hartree energy: 457.63340497255984 + Exchange-correlation energy: -135.98017873959122 + Dispersion energy: -0.74715670641277 + + Total energy: -511.88960478942454 + + outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -511.8896047894 + outer SCF loop converged in 1 iterations or 9 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.502599 -0.502599 + 2 Rb 2 8.629866 0.370134 + 3 N 3 4.841632 0.158368 + 4 H 4 0.828221 0.171779 + 5 N 3 4.840320 0.159680 + 6 C 5 3.970536 0.029464 + 7 H 4 0.929414 0.070586 + 8 H 4 0.925863 0.074137 + 9 C 5 4.016948 -0.016948 + 10 H 4 0.931661 0.068339 + 11 H 4 0.933957 0.066043 + 12 C 5 4.121014 -0.121014 + 13 H 4 0.904518 0.095482 + 14 I 1 7.590667 -0.590667 + 15 C 5 4.023783 -0.023783 + 16 H 4 0.939170 0.060830 + 17 H 4 0.914358 0.085642 + 18 C 5 3.989916 0.010084 + 19 H 4 0.905145 0.094855 + 20 H 4 0.916362 0.083638 + 21 H 4 0.908045 0.091955 + 22 I 1 7.615874 -0.615874 + 23 C 5 4.039862 -0.039862 + 24 H 4 0.912439 0.087561 + 25 H 4 0.872712 0.127288 + 26 C 5 4.076244 -0.076244 + 27 H 4 0.919493 0.080507 + 28 H 4 0.900214 0.099786 + 29 H 4 0.949720 0.050280 + 30 I 1 7.490646 -0.490646 + 31 Rb 2 8.807817 0.192183 + 32 N 3 4.791208 0.208792 + 33 H 4 0.796994 0.203006 + 34 N 3 4.752010 0.247990 + 35 C 5 4.083934 -0.083934 + 36 H 4 0.923180 0.076820 + 37 H 4 0.959961 0.040039 + 38 C 5 4.048518 -0.048518 + 39 H 4 0.922893 0.077107 + 40 H 4 0.931650 0.068350 + 41 C 5 4.153818 -0.153818 + 42 H 4 0.942483 0.057517 + 43 I 1 7.470048 -0.470048 + 44 C 5 4.070398 -0.070398 + 45 H 4 0.982113 0.017887 + 46 H 4 0.931085 0.068915 + 47 C 5 4.053239 -0.053239 + 48 H 4 0.933185 0.066815 + 49 H 4 0.927149 0.072851 + 50 H 4 0.946442 0.053558 + 51 I 1 7.455977 -0.455977 + 52 C 5 4.062399 -0.062399 + 53 H 4 0.881947 0.118053 + 54 H 4 0.920417 0.079583 + 55 C 5 4.159727 -0.159727 + 56 H 4 0.897717 0.102283 + 57 H 4 0.901872 0.098128 + 58 H 4 0.921867 0.078133 + 59 I 1 7.487510 -0.487510 + 60 Rb 2 8.661697 0.338303 + 61 N 3 4.900265 0.099735 + 62 H 4 0.847524 0.152476 + 63 N 3 4.919257 0.080743 + 64 C 5 3.999711 0.000289 + 65 H 4 0.903747 0.096253 + 66 H 4 0.905553 0.094447 + 67 C 5 4.110765 -0.110765 + 68 H 4 0.875012 0.124988 + 69 H 4 0.925981 0.074019 + 70 C 5 4.181352 -0.181352 + 71 H 4 0.956657 0.043343 + 72 I 1 7.592064 -0.592064 + 73 C 5 3.937134 0.062866 + 74 H 4 0.926903 0.073097 + 75 H 4 0.936806 0.063194 + 76 C 5 4.037758 -0.037758 + 77 H 4 0.949957 0.050043 + 78 H 4 0.866043 0.133957 + 79 H 4 0.917513 0.082487 + 80 I 1 7.567242 -0.567242 + 81 C 5 4.041540 -0.041540 + 82 H 4 0.895261 0.104739 + 83 H 4 0.876016 0.123984 + 84 C 5 3.977885 0.022115 + 85 H 4 0.940846 0.059154 + 86 H 4 0.929961 0.070039 + 87 H 4 0.963643 0.036357 + 88 I 1 7.509109 -0.509109 + 89 Rb 2 8.703442 0.296558 + 90 N 3 4.764976 0.235024 + 91 H 4 0.857885 0.142115 + 92 N 3 4.887049 0.112951 + 93 C 5 3.976247 0.023753 + 94 H 4 0.954630 0.045370 + 95 H 4 0.881725 0.118275 + 96 C 5 4.023631 -0.023631 + 97 H 4 0.925991 0.074009 + 98 H 4 0.910504 0.089496 + 99 C 5 4.072171 -0.072171 + 100 H 4 0.955460 0.044540 + 101 I 1 7.574406 -0.574406 + 102 C 5 4.080435 -0.080435 + 103 H 4 0.927197 0.072803 + 104 H 4 0.895562 0.104438 + 105 C 5 4.109287 -0.109287 + 106 H 4 0.849914 0.150086 + 107 H 4 0.922337 0.077663 + 108 H 4 0.911950 0.088050 + 109 I 1 7.620420 -0.620420 + 110 C 5 4.064351 -0.064351 + 111 H 4 0.895330 0.104670 + 112 H 4 0.893375 0.106625 + 113 C 5 4.044702 -0.044702 + 114 H 4 0.922080 0.077920 + 115 H 4 0.926954 0.073046 + 116 H 4 0.936029 0.063971 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.021 -0.021 + 2 Rb 2 9.000 11.524 -2.524 + 3 N 3 5.000 5.298 -0.298 + 4 H 4 1.000 0.445 0.555 + 5 N 3 5.000 5.141 -0.141 + 6 C 5 4.000 4.409 -0.409 + 7 H 4 1.000 0.534 0.466 + 8 H 4 1.000 0.529 0.471 + 9 C 5 4.000 4.400 -0.400 + 10 H 4 1.000 0.534 0.466 + 11 H 4 1.000 0.526 0.474 + 12 C 5 4.000 4.721 -0.721 + 13 H 4 1.000 0.535 0.465 + 14 I 1 7.000 7.421 -0.421 + 15 C 5 4.000 4.437 -0.437 + 16 H 4 1.000 0.542 0.458 + 17 H 4 1.000 0.525 0.475 + 18 C 5 4.000 4.379 -0.379 + 19 H 4 1.000 0.523 0.477 + 20 H 4 1.000 0.518 0.482 + 21 H 4 1.000 0.516 0.484 + 22 I 1 7.000 7.954 -0.954 + 23 C 5 4.000 4.418 -0.418 + 24 H 4 1.000 0.533 0.467 + 25 H 4 1.000 0.519 0.481 + 26 C 5 4.000 4.465 -0.465 + 27 H 4 1.000 0.546 0.454 + 28 H 4 1.000 0.529 0.471 + 29 H 4 1.000 0.550 0.450 + 30 I 1 7.000 7.046 -0.046 + 31 Rb 2 9.000 11.875 -2.875 + 32 N 3 5.000 5.300 -0.300 + 33 H 4 1.000 0.441 0.559 + 34 N 3 5.000 5.107 -0.107 + 35 C 5 4.000 4.336 -0.336 + 36 H 4 1.000 0.524 0.476 + 37 H 4 1.000 0.496 0.504 + 38 C 5 4.000 4.313 -0.313 + 39 H 4 1.000 0.498 0.502 + 40 H 4 1.000 0.526 0.474 + 41 C 5 4.000 4.577 -0.577 + 42 H 4 1.000 0.550 0.450 + 43 I 1 7.000 7.399 -0.399 + 44 C 5 4.000 4.430 -0.430 + 45 H 4 1.000 0.491 0.509 + 46 H 4 1.000 0.557 0.443 + 47 C 5 4.000 4.388 -0.388 + 48 H 4 1.000 0.539 0.461 + 49 H 4 1.000 0.536 0.464 + 50 H 4 1.000 0.483 0.517 + 51 I 1 7.000 8.287 -1.287 + 52 C 5 4.000 4.460 -0.460 + 53 H 4 1.000 0.538 0.462 + 54 H 4 1.000 0.548 0.452 + 55 C 5 4.000 4.353 -0.353 + 56 H 4 1.000 0.535 0.465 + 57 H 4 1.000 0.483 0.517 + 58 H 4 1.000 0.525 0.475 + 59 I 1 7.000 7.001 -0.001 + 60 Rb 2 9.000 11.555 -2.555 + 61 N 3 5.000 5.346 -0.346 + 62 H 4 1.000 0.470 0.530 + 63 N 3 5.000 5.129 -0.129 + 64 C 5 4.000 4.408 -0.408 + 65 H 4 1.000 0.525 0.475 + 66 H 4 1.000 0.525 0.475 + 67 C 5 4.000 4.357 -0.357 + 68 H 4 1.000 0.523 0.477 + 69 H 4 1.000 0.504 0.496 + 70 C 5 4.000 4.708 -0.708 + 71 H 4 1.000 0.566 0.434 + 72 I 1 7.000 7.506 -0.506 + 73 C 5 4.000 4.398 -0.398 + 74 H 4 1.000 0.530 0.470 + 75 H 4 1.000 0.541 0.459 + 76 C 5 4.000 4.359 -0.359 + 77 H 4 1.000 0.514 0.486 + 78 H 4 1.000 0.497 0.503 + 79 H 4 1.000 0.523 0.477 + 80 I 1 7.000 8.023 -1.023 + 81 C 5 4.000 4.470 -0.470 + 82 H 4 1.000 0.547 0.453 + 83 H 4 1.000 0.522 0.478 + 84 C 5 4.000 4.445 -0.445 + 85 H 4 1.000 0.538 0.462 + 86 H 4 1.000 0.546 0.454 + 87 H 4 1.000 0.485 0.515 + 88 I 1 7.000 6.967 0.033 + 89 Rb 2 9.000 11.552 -2.552 + 90 N 3 5.000 5.316 -0.316 + 91 H 4 1.000 0.465 0.535 + 92 N 3 5.000 5.136 -0.136 + 93 C 5 4.000 4.400 -0.400 + 94 H 4 1.000 0.515 0.485 + 95 H 4 1.000 0.516 0.484 + 96 C 5 4.000 4.411 -0.411 + 97 H 4 1.000 0.538 0.462 + 98 H 4 1.000 0.516 0.484 + 99 C 5 4.000 4.716 -0.716 + 100 H 4 1.000 0.540 0.460 + 101 I 1 7.000 7.464 -0.464 + 102 C 5 4.000 4.421 -0.421 + 103 H 4 1.000 0.505 0.495 + 104 H 4 1.000 0.532 0.468 + 105 C 5 4.000 4.362 -0.362 + 106 H 4 1.000 0.524 0.476 + 107 H 4 1.000 0.517 0.483 + 108 H 4 1.000 0.521 0.479 + 109 I 1 7.000 7.872 -0.872 + 110 C 5 4.000 4.426 -0.426 + 111 H 4 1.000 0.508 0.492 + 112 H 4 1.000 0.535 0.465 + 113 C 5 4.000 4.411 -0.411 + 114 H 4 1.000 0.560 0.440 + 115 H 4 1.000 0.516 0.484 + 116 H 4 1.000 0.541 0.459 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.889610549648353 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01362821 -0.00292296 -0.00313652 + 2 2 Rb 0.00172691 0.00426117 0.00223691 + 3 3 N 0.00732423 -0.01047857 0.03483754 + 4 4 H -0.00651132 -0.02159275 0.00602979 + 5 3 N 0.04046926 -0.02396561 -0.04334811 + 6 5 C 0.03363050 0.09745729 0.00828305 + 7 4 H 0.00503794 -0.01159832 0.02750820 + 8 4 H 0.00158364 -0.00494926 -0.02348103 + 9 5 C -0.01975628 -0.01320399 -0.00365386 + 10 4 H 0.00809095 -0.00212308 -0.03695614 + 11 4 H 0.00740351 0.00358652 0.03614167 + 12 5 C -0.06409211 0.07497184 -0.03035321 + 13 4 H -0.00006796 -0.04627016 -0.00892669 + 14 1 I 0.00043904 -0.00363512 -0.00772411 + 15 5 C -0.01902353 0.00482341 -0.04101689 + 16 4 H 0.01225552 -0.00448372 -0.02673031 + 17 4 H -0.01303443 -0.01334036 -0.00593203 + 18 5 C -0.00643742 -0.04061797 0.01294722 + 19 4 H 0.00060039 -0.01728633 0.00039373 + 20 4 H 0.00727448 -0.00423742 -0.01610040 + 21 4 H -0.00132461 0.01629176 0.02105809 + 22 1 I 0.02612557 0.00175541 0.02219352 + 23 5 C 0.00143248 -0.04027848 0.06663771 + 24 4 H -0.02612281 -0.00873014 -0.01324449 + 25 4 H 0.00235337 0.05827185 0.00225184 + 26 5 C -0.01235110 0.02432528 0.05240780 + 27 4 H 0.01166506 0.01638515 0.00958937 + 28 4 H 0.00985719 -0.02357676 0.00838563 + 29 4 H 0.00919724 -0.00495870 -0.04026655 + 30 1 I -0.00947314 0.00787963 -0.00453171 + 31 2 Rb 0.03752049 0.00176208 0.00132080 + 32 3 N 0.02283639 0.01275500 -0.01924046 + 33 4 H -0.01388639 -0.05247077 0.00327082 + 34 3 N 0.01843528 0.12644999 0.00268576 + 35 5 C -0.00314509 0.03181168 0.06435792 + 36 4 H -0.00866731 -0.00421834 0.00525732 + 37 4 H -0.00858075 0.01252457 0.02531192 + 38 5 C 0.00640812 -0.04342242 -0.03708732 + 39 4 H -0.01546548 -0.00511070 0.02436889 + 40 4 H 0.01320703 0.00836166 0.03485602 + 41 5 C 0.05698937 -0.02545507 0.03099401 + 42 4 H -0.00620189 -0.02468117 0.00406264 + 43 1 I -0.04880127 -0.02770956 0.04133495 + 44 5 C -0.02359761 0.05451294 -0.07032868 + 45 4 H -0.04417682 -0.00194305 0.00771620 + 46 4 H -0.03252692 -0.01106319 -0.01223626 + 47 5 C 0.04429679 -0.02399423 -0.05162330 + 48 4 H -0.03039264 0.00316651 -0.00305873 + 49 4 H -0.01136012 -0.01837104 -0.02422534 + 50 4 H -0.01917831 -0.00625880 -0.04116047 + 51 1 I 0.09699075 -0.00889739 -0.13704760 + 52 5 C -0.04108810 0.01940360 0.01028349 + 53 4 H 0.03464367 0.02851846 0.01253468 + 54 4 H -0.00403523 0.00976122 0.02717778 + 55 5 C -0.05281113 -0.00147218 0.08871192 + 56 4 H -0.02088265 -0.02172480 0.00094067 + 57 4 H 0.04937203 -0.02742575 0.01271046 + 58 4 H -0.00280995 -0.01591204 -0.00579546 + 59 1 I -0.00900543 -0.00087646 0.00142766 + 60 2 Rb 0.00082864 0.00359546 -0.00194955 + 61 3 N 0.00469484 -0.00531246 0.05326406 + 62 4 H -0.00304513 -0.01066480 0.00547568 + 63 3 N 0.00116504 -0.00976640 0.02207879 + 64 5 C 0.00398135 0.01946589 -0.00479104 + 65 4 H 0.00373490 0.01754551 0.00037495 + 66 4 H -0.01625338 -0.01415095 -0.00887439 + 67 5 C 0.01251956 0.02501208 0.02871618 + 68 4 H -0.02595640 -0.03430708 0.01398140 + 69 4 H -0.00731184 0.02817708 -0.01630172 + 70 5 C 0.04751472 -0.01463005 -0.03627670 + 71 4 H -0.04106499 0.00426320 -0.03913927 + 72 1 I -0.00064658 -0.00026743 0.00373885 + 73 5 C 0.00358144 -0.04259455 -0.03909720 + 74 4 H 0.01585822 -0.00111584 -0.02080802 + 75 4 H -0.01876921 -0.00186508 -0.05031677 + 76 5 C 0.03899159 0.01025931 0.04019396 + 77 4 H -0.01436972 0.00035358 0.00757475 + 78 4 H -0.02214768 -0.05103732 0.00189900 + 79 4 H 0.00833854 0.02041676 -0.00611068 + 80 1 I 0.03206855 0.01408429 -0.01016015 + 81 5 C -0.02915991 0.01857681 -0.04283572 + 82 4 H 0.01474145 -0.02610634 -0.01552976 + 83 4 H 0.00716080 0.03780503 0.00006637 + 84 5 C 0.02414225 0.03998321 0.03862740 + 85 4 H 0.01796075 -0.01080044 0.04037577 + 86 4 H -0.02823543 0.01083330 0.01585684 + 87 4 H -0.04463811 -0.02634098 0.00780900 + 88 1 I -0.00016040 -0.00307519 -0.00188233 + 89 2 Rb -0.00116379 0.00474786 0.00300232 + 90 3 N -0.01279281 -0.05119926 0.03895604 + 91 4 H 0.02570650 0.00442877 0.04814632 + 92 3 N 0.01094638 -0.01108443 0.00142025 + 93 5 C 0.03983537 0.05628399 -0.05199497 + 94 4 H -0.00797746 -0.00306652 0.02817835 + 95 4 H -0.01418500 0.02427611 0.01033290 + 96 5 C -0.01310059 -0.00481061 0.03007364 + 97 4 H 0.00618776 -0.00263804 -0.02147318 + 98 4 H 0.00006991 0.02185271 0.00530078 + 99 5 C 0.03662105 -0.00695286 0.01566358 + 100 4 H -0.04153962 0.01954889 -0.02380021 + 101 1 I -0.00062721 -0.00492453 0.01337293 + 102 5 C -0.01327353 0.00444131 -0.06049870 + 103 4 H -0.02336654 0.01652393 -0.01040877 + 104 4 H 0.02179904 -0.02483514 -0.01252576 + 105 5 C -0.05491370 0.03530055 -0.06080717 + 106 4 H 0.02824387 -0.05540885 0.00187751 + 107 4 H 0.00648871 -0.00101847 -0.02476203 + 108 4 H 0.00309843 0.01791437 0.00230250 + 109 1 I 0.01419534 -0.00355382 0.00157662 + 110 5 C -0.07589231 -0.03395172 -0.01246281 + 111 4 H 0.02446853 -0.02919508 0.00140318 + 112 4 H 0.01256280 0.03061022 0.00567560 + 113 5 C 0.04585541 -0.00883214 0.06346419 + 114 4 H -0.00691101 0.01217782 0.03025131 + 115 4 H -0.00605163 0.00139968 0.01128581 + 116 4 H 0.00305140 -0.00769586 -0.02172024 + SUM OF ATOMIC FORCES -0.00115323 -0.00154414 0.00081001 0.00209056 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] -0.0000000131 -0.0000000476 0.0000000511 + + MD| *************************************************************************** + MD| Step number 2 + MD| Time [fs] 2.000000 + MD| Conserved quantity [hartree] -0.511129672319E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 37.971182 102.943208 + MD| Energy drift per atom [K] -0.148929498842E+03 -0.744647494209E+02 + MD| Potential energy [hartree] -0.511889610550E+03 -0.511850412848E+03 + MD| Kinetic energy [hartree] 0.740796204935E+00 0.695085532626E+00 + MD| Temperature [K] 1356.084990 1272.408054 + MD| Pressure [bar] 4.281405194606E+04 4.940380841474E+04 + MD| Barostat temperature [K] 7.751863952215E+02 7.808312933569E+02 + MD| Cell volume [bohr^3] 1.050287960567E+04 1.050128487830E+04 + MD| Cell volume [ang^3] 1.556366163584E+03 1.556129849373E+03 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 2.78966801E+01 1.54971837E+01 2.45644265E+01 + MD| Cell lengths [ang] 1.47622873E+01 8.20075643E+00 1.29989346E+01 + MD| Average cell lengths [bohr] 2.78931612E+01 1.54968972E+01 2.45647005E+01 + MD| Average cell lengths [ang] 1.47604252E+01 8.20060479E+00 1.29990796E+01 + MD| Cell angles [deg] 8.49535611E+01 8.49372135E+01 8.49602800E+01 + MD| Average cell angles [deg] 8.49499689E+01 8.49354199E+01 8.49527924E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 262 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 833662 cutoff [a.u.] 200.00 + count for grid 2: 706104 cutoff [a.u.] 66.67 + count for grid 3: 590747 cutoff [a.u.] 22.22 + count for grid 4: 535277 cutoff [a.u.] 7.41 + total gridlevel count : 2665790 + + PW_GRID| Information for grid number 13 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.3648E-02 Volume (a.u.^3) 10506.3339 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 160000.0 160020 159840 + PW_GRID| G-Rays 888.9 889 888 + PW_GRID| Real Space Points 160000.0 160000 160000 + + PW_GRID| Information for grid number 14 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1689E-01 Volume (a.u.^3) 10506.3339 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 34560.0 35100 34128 + PW_GRID| G-Rays 320.0 325 316 + PW_GRID| Real Space Points 34560.0 34560 34560 + + PW_GRID| Information for grid number 15 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.9007E-01 Volume (a.u.^3) 10506.3339 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 6540 6420 + PW_GRID| G-Rays 108.0 109 107 + PW_GRID| Real Space Points 6480.0 7776 5832 + + PW_GRID| Information for grid number 16 + PW_GRID| Number of the reference grid 13 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4560 Volume (a.u.^3) 10506.3339 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1280.0 1404 1152 + PW_GRID| G-Rays 35.6 39 32 + PW_GRID| Real Space Points 1280.0 1280 1280 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 13 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 32 + RS_GRID| Real space distribution over 3 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 32 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 94.0 94 94 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 117.3 118 117 + + RS_GRID| Information for grid number 14 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 15 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 16 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00041517 -511.8361463631 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00024741 -511.8400488499 -3.90E-03 + 3 OT DIIS 0.15E+00 3.3 0.00009820 -511.8423587415 -2.31E-03 + 4 OT DIIS 0.15E+00 3.3 0.00005151 -511.8428020072 -4.43E-04 + 5 OT DIIS 0.15E+00 3.3 0.00003209 -511.8429390255 -1.37E-04 + 6 OT DIIS 0.15E+00 3.3 0.00002092 -511.8429987992 -5.98E-05 + 7 OT DIIS 0.15E+00 3.3 0.00001304 -511.8430292078 -3.04E-05 + 8 OT DIIS 0.15E+00 3.3 0.00000915 -511.8430405781 -1.14E-05 + + *** SCF run converged in 8 steps *** + + + Electronic density on regular grids: -335.9999999904 0.0000000096 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000279 + Total charge density g-space grids: -0.0000000279 + + Overlap energy of the core charge distribution: 0.00002330286280 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 311.52329029920634 + Hartree energy: 458.26619837874881 + Exchange-correlation energy: -135.70249713870933 + Dispersion energy: -0.74703325786825 + + Total energy: -511.84304057813040 + + outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -511.8430405781 + outer SCF loop converged in 1 iterations or 8 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.504132 -0.504132 + 2 Rb 2 8.615849 0.384151 + 3 N 3 4.845254 0.154746 + 4 H 4 0.828188 0.171812 + 5 N 3 4.840553 0.159447 + 6 C 5 3.985090 0.014910 + 7 H 4 0.938670 0.061330 + 8 H 4 0.906347 0.093653 + 9 C 5 4.048956 -0.048956 + 10 H 4 0.923060 0.076940 + 11 H 4 0.923566 0.076434 + 12 C 5 4.120355 -0.120355 + 13 H 4 0.906180 0.093820 + 14 I 1 7.594964 -0.594964 + 15 C 5 4.046733 -0.046733 + 16 H 4 0.923453 0.076547 + 17 H 4 0.913633 0.086367 + 18 C 5 3.973156 0.026844 + 19 H 4 0.908045 0.091955 + 20 H 4 0.918688 0.081312 + 21 H 4 0.919440 0.080560 + 22 I 1 7.597452 -0.597452 + 23 C 5 4.019984 -0.019984 + 24 H 4 0.921586 0.078414 + 25 H 4 0.882270 0.117730 + 26 C 5 4.066603 -0.066603 + 27 H 4 0.925606 0.074394 + 28 H 4 0.907749 0.092251 + 29 H 4 0.930113 0.069887 + 30 I 1 7.443423 -0.443423 + 31 Rb 2 8.801825 0.198175 + 32 N 3 4.766293 0.233707 + 33 H 4 0.815921 0.184079 + 34 N 3 4.785002 0.214998 + 35 C 5 4.114983 -0.114983 + 36 H 4 0.898089 0.101911 + 37 H 4 0.954397 0.045603 + 38 C 5 4.076633 -0.076633 + 39 H 4 0.907006 0.092994 + 40 H 4 0.930910 0.069090 + 41 C 5 4.237605 -0.237605 + 42 H 4 0.934001 0.065999 + 43 I 1 7.425114 -0.425114 + 44 C 5 4.063775 -0.063775 + 45 H 4 0.972673 0.027327 + 46 H 4 0.942716 0.057284 + 47 C 5 4.069842 -0.069842 + 48 H 4 0.934152 0.065848 + 49 H 4 0.915499 0.084501 + 50 H 4 0.914114 0.085886 + 51 I 1 7.456158 -0.456158 + 52 C 5 4.084691 -0.084691 + 53 H 4 0.881185 0.118815 + 54 H 4 0.898150 0.101850 + 55 C 5 4.272433 -0.272433 + 56 H 4 0.884025 0.115975 + 57 H 4 0.856761 0.143239 + 58 H 4 0.901636 0.098364 + 59 I 1 7.485994 -0.485994 + 60 Rb 2 8.657511 0.342489 + 61 N 3 4.932440 0.067560 + 62 H 4 0.830400 0.169600 + 63 N 3 4.930514 0.069486 + 64 C 5 4.029204 -0.029204 + 65 H 4 0.923670 0.076330 + 66 H 4 0.857995 0.142005 + 67 C 5 4.112146 -0.112146 + 68 H 4 0.882222 0.117778 + 69 H 4 0.923417 0.076583 + 70 C 5 4.164634 -0.164634 + 71 H 4 0.951405 0.048595 + 72 I 1 7.592958 -0.592958 + 73 C 5 3.951897 0.048103 + 74 H 4 0.927866 0.072134 + 75 H 4 0.922808 0.077192 + 76 C 5 4.020944 -0.020944 + 77 H 4 0.952577 0.047423 + 78 H 4 0.870912 0.129088 + 79 H 4 0.936846 0.063154 + 80 I 1 7.544701 -0.544701 + 81 C 5 4.019844 -0.019844 + 82 H 4 0.894589 0.105411 + 83 H 4 0.898238 0.101762 + 84 C 5 3.966970 0.033030 + 85 H 4 0.946176 0.053824 + 86 H 4 0.933761 0.066239 + 87 H 4 0.961552 0.038448 + 88 I 1 7.509416 -0.509416 + 89 Rb 2 8.708124 0.291876 + 90 N 3 4.762302 0.237698 + 91 H 4 0.856715 0.143285 + 92 N 3 4.905466 0.094534 + 93 C 5 3.989181 0.010819 + 94 H 4 0.950842 0.049158 + 95 H 4 0.872330 0.127670 + 96 C 5 4.064456 -0.064456 + 97 H 4 0.914080 0.085920 + 98 H 4 0.889179 0.110821 + 99 C 5 4.086331 -0.086331 + 100 H 4 0.941770 0.058230 + 101 I 1 7.572800 -0.572800 + 102 C 5 4.091269 -0.091269 + 103 H 4 0.924445 0.075555 + 104 H 4 0.893402 0.106598 + 105 C 5 4.113855 -0.113855 + 106 H 4 0.854581 0.145419 + 107 H 4 0.920806 0.079194 + 108 H 4 0.908908 0.091092 + 109 I 1 7.603676 -0.603676 + 110 C 5 4.062861 -0.062861 + 111 H 4 0.894370 0.105630 + 112 H 4 0.897019 0.102981 + 113 C 5 4.020651 -0.020651 + 114 H 4 0.916489 0.083511 + 115 H 4 0.949013 0.050987 + 116 H 4 0.926782 0.073218 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.021 -0.021 + 2 Rb 2 9.000 11.544 -2.544 + 3 N 3 5.000 5.294 -0.294 + 4 H 4 1.000 0.444 0.556 + 5 N 3 5.000 5.141 -0.141 + 6 C 5 4.000 4.403 -0.403 + 7 H 4 1.000 0.538 0.462 + 8 H 4 1.000 0.517 0.483 + 9 C 5 4.000 4.402 -0.402 + 10 H 4 1.000 0.530 0.470 + 11 H 4 1.000 0.522 0.478 + 12 C 5 4.000 4.717 -0.717 + 13 H 4 1.000 0.534 0.466 + 14 I 1 7.000 7.409 -0.409 + 15 C 5 4.000 4.439 -0.439 + 16 H 4 1.000 0.535 0.465 + 17 H 4 1.000 0.525 0.475 + 18 C 5 4.000 4.373 -0.373 + 19 H 4 1.000 0.524 0.476 + 20 H 4 1.000 0.519 0.481 + 21 H 4 1.000 0.522 0.478 + 22 I 1 7.000 7.984 -0.984 + 23 C 5 4.000 4.423 -0.423 + 24 H 4 1.000 0.535 0.465 + 25 H 4 1.000 0.522 0.478 + 26 C 5 4.000 4.479 -0.479 + 27 H 4 1.000 0.547 0.453 + 28 H 4 1.000 0.533 0.467 + 29 H 4 1.000 0.543 0.457 + 30 I 1 7.000 7.054 -0.054 + 31 Rb 2 9.000 11.898 -2.898 + 32 N 3 5.000 5.291 -0.291 + 33 H 4 1.000 0.450 0.550 + 34 N 3 5.000 5.099 -0.099 + 35 C 5 4.000 4.332 -0.332 + 36 H 4 1.000 0.513 0.487 + 37 H 4 1.000 0.498 0.502 + 38 C 5 4.000 4.313 -0.313 + 39 H 4 1.000 0.488 0.512 + 40 H 4 1.000 0.528 0.472 + 41 C 5 4.000 4.573 -0.573 + 42 H 4 1.000 0.548 0.452 + 43 I 1 7.000 7.422 -0.422 + 44 C 5 4.000 4.436 -0.436 + 45 H 4 1.000 0.487 0.513 + 46 H 4 1.000 0.561 0.439 + 47 C 5 4.000 4.388 -0.388 + 48 H 4 1.000 0.539 0.461 + 49 H 4 1.000 0.531 0.469 + 50 H 4 1.000 0.451 0.549 + 51 I 1 7.000 8.304 -1.304 + 52 C 5 4.000 4.453 -0.453 + 53 H 4 1.000 0.542 0.458 + 54 H 4 1.000 0.540 0.460 + 55 C 5 4.000 4.345 -0.345 + 56 H 4 1.000 0.532 0.468 + 57 H 4 1.000 0.446 0.554 + 58 H 4 1.000 0.515 0.485 + 59 I 1 7.000 6.997 0.003 + 60 Rb 2 9.000 11.545 -2.545 + 61 N 3 5.000 5.347 -0.347 + 62 H 4 1.000 0.464 0.536 + 63 N 3 5.000 5.134 -0.134 + 64 C 5 4.000 4.400 -0.400 + 65 H 4 1.000 0.533 0.467 + 66 H 4 1.000 0.506 0.494 + 67 C 5 4.000 4.363 -0.363 + 68 H 4 1.000 0.528 0.472 + 69 H 4 1.000 0.496 0.504 + 70 C 5 4.000 4.706 -0.706 + 71 H 4 1.000 0.565 0.435 + 72 I 1 7.000 7.505 -0.505 + 73 C 5 4.000 4.392 -0.392 + 74 H 4 1.000 0.530 0.470 + 75 H 4 1.000 0.537 0.463 + 76 C 5 4.000 4.355 -0.355 + 77 H 4 1.000 0.516 0.484 + 78 H 4 1.000 0.499 0.501 + 79 H 4 1.000 0.537 0.463 + 80 I 1 7.000 8.070 -1.070 + 81 C 5 4.000 4.474 -0.474 + 82 H 4 1.000 0.547 0.453 + 83 H 4 1.000 0.527 0.473 + 84 C 5 4.000 4.450 -0.450 + 85 H 4 1.000 0.542 0.458 + 86 H 4 1.000 0.546 0.454 + 87 H 4 1.000 0.481 0.519 + 88 I 1 7.000 6.959 0.041 + 89 Rb 2 9.000 11.575 -2.575 + 90 N 3 5.000 5.317 -0.317 + 91 H 4 1.000 0.463 0.537 + 92 N 3 5.000 5.139 -0.139 + 93 C 5 4.000 4.398 -0.398 + 94 H 4 1.000 0.511 0.489 + 95 H 4 1.000 0.514 0.486 + 96 C 5 4.000 4.407 -0.407 + 97 H 4 1.000 0.533 0.467 + 98 H 4 1.000 0.506 0.494 + 99 C 5 4.000 4.706 -0.706 + 100 H 4 1.000 0.532 0.468 + 101 I 1 7.000 7.461 -0.461 + 102 C 5 4.000 4.421 -0.421 + 103 H 4 1.000 0.497 0.503 + 104 H 4 1.000 0.532 0.468 + 105 C 5 4.000 4.369 -0.369 + 106 H 4 1.000 0.528 0.472 + 107 H 4 1.000 0.517 0.483 + 108 H 4 1.000 0.521 0.479 + 109 I 1 7.000 7.899 -0.899 + 110 C 5 4.000 4.430 -0.430 + 111 H 4 1.000 0.509 0.491 + 112 H 4 1.000 0.537 0.463 + 113 C 5 4.000 4.407 -0.407 + 114 H 4 1.000 0.560 0.440 + 115 H 4 1.000 0.529 0.471 + 116 H 4 1.000 0.538 0.462 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.843046738318549 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01360839 -0.00329736 -0.00242305 + 2 2 Rb 0.00163397 0.00451385 0.00276133 + 3 3 N 0.00254413 -0.00596882 0.03651571 + 4 4 H -0.00859727 -0.01850524 -0.00164199 + 5 3 N 0.02722840 -0.01315985 -0.04181618 + 6 5 C 0.05407548 0.10685566 -0.03507437 + 7 4 H 0.00515609 -0.02857638 0.03361863 + 8 4 H -0.01076477 -0.00093308 0.01540276 + 9 5 C 0.00371124 -0.02517202 0.00511640 + 10 4 H -0.00412289 -0.00479169 -0.02811515 + 11 4 H -0.00482007 0.01007771 0.02130912 + 12 5 C -0.03229238 0.08374841 -0.07728862 + 13 4 H -0.00267813 -0.04406865 -0.00535914 + 14 1 I 0.00052310 -0.00320329 -0.00766163 + 15 5 C 0.00092541 0.00071326 -0.06214819 + 16 4 H -0.00425101 0.00008352 0.00033724 + 17 4 H -0.01645413 -0.01150036 -0.00504726 + 18 5 C -0.00402087 -0.05044129 0.02022057 + 19 4 H -0.00243369 -0.01233284 -0.00371250 + 20 4 H 0.00998414 -0.00020945 -0.01533016 + 21 4 H -0.00531655 -0.00232152 0.02646463 + 22 1 I 0.02829891 0.00203006 0.02359683 + 23 5 C 0.02611061 -0.04575616 0.06753458 + 24 4 H -0.03850339 0.00075028 -0.01738958 + 25 4 H -0.00304147 0.05094835 0.00206910 + 26 5 C -0.01549508 0.01612717 0.04223132 + 27 4 H 0.01640195 0.01177128 0.00966941 + 28 4 H 0.01060391 -0.01158454 0.01042354 + 29 4 H -0.01371012 -0.00091129 -0.00218732 + 30 1 I -0.01081262 0.00745660 -0.00472953 + 31 2 Rb 0.03645141 0.00178783 0.00072605 + 32 3 N 0.01180829 -0.00111959 -0.00926242 + 33 4 H -0.01929926 -0.03289548 0.00192062 + 34 3 N 0.02541445 0.10520868 -0.00651277 + 35 5 C 0.00513592 0.03168109 0.09732841 + 36 4 H -0.01631726 -0.00942494 -0.03164589 + 37 4 H -0.00710700 0.01175697 0.02364960 + 38 5 C 0.02298104 -0.04440745 -0.06193900 + 39 4 H -0.02180053 -0.00724974 0.04687392 + 40 4 H 0.01351630 0.01203293 0.03304994 + 41 5 C 0.08489334 -0.03546034 0.03647234 + 42 4 H 0.00013672 -0.01463744 0.00501396 + 43 1 I -0.04667284 -0.03000250 0.04522986 + 44 5 C 0.00006532 0.07232829 -0.06402567 + 45 4 H -0.04590616 -0.00117996 0.01955641 + 46 4 H -0.05274707 -0.03078027 -0.01302217 + 47 5 C 0.05533030 -0.01626735 -0.06673378 + 48 4 H -0.03125152 0.00470756 -0.00279837 + 49 4 H -0.01914886 -0.02327289 -0.00353537 + 50 4 H -0.03326512 0.00111317 -0.07404861 + 51 1 I 0.09540865 -0.01049223 -0.13186521 + 52 5 C -0.03683952 0.00882100 0.03496505 + 53 4 H 0.03657068 0.02725094 0.01664890 + 54 4 H -0.01150373 0.02172573 -0.01039061 + 55 5 C -0.06836368 0.00452245 0.10612962 + 56 4 H -0.02664938 -0.02401768 -0.01741564 + 57 4 H 0.07072717 -0.02786946 0.00537240 + 58 4 H -0.02579504 -0.00355585 0.01513507 + 59 1 I -0.00891153 -0.00116735 0.00094676 + 60 2 Rb 0.00078112 0.00353324 -0.00241892 + 61 3 N 0.00726788 0.01035991 0.07490738 + 62 4 H -0.00737597 -0.01656810 -0.02335754 + 63 3 N 0.00369386 -0.01441246 0.02548944 + 64 5 C 0.05220385 0.05848746 -0.03823832 + 65 4 H -0.00196966 -0.01812472 0.00664315 + 66 4 H -0.06287894 -0.02076388 0.01840263 + 67 5 C 0.00670862 0.01269503 0.03315418 + 68 4 H -0.02273159 -0.02349688 0.01786539 + 69 4 H -0.00966349 0.02845417 -0.03537255 + 70 5 C 0.03748875 0.02423287 -0.04749336 + 71 4 H -0.02601943 0.00124950 -0.02732645 + 72 1 I -0.00026028 -0.00080239 0.00378993 + 73 5 C -0.02002876 -0.04237080 -0.05090114 + 74 4 H 0.01538144 0.00425630 -0.02092451 + 75 4 H 0.00400754 -0.00372536 -0.03332914 + 76 5 C 0.04172814 0.00456154 0.03916765 + 77 4 H -0.01926595 0.00241418 0.00868377 + 78 4 H -0.01848188 -0.04812131 0.00224305 + 79 4 H 0.00830818 -0.01615363 -0.00125629 + 80 1 I 0.03250147 0.01490037 -0.00987554 + 81 5 C -0.02854725 0.05946528 -0.02731153 + 82 4 H 0.01747272 -0.02825657 -0.01265096 + 83 4 H 0.00509413 0.00908763 0.00063840 + 84 5 C 0.03031965 0.03267333 0.01598183 + 85 4 H 0.02011089 -0.02007498 0.04136096 + 86 4 H -0.03510600 0.01695260 0.01558499 + 87 4 H -0.04820598 -0.02941148 0.01233412 + 88 1 I -0.00003302 -0.00335613 -0.00180341 + 89 2 Rb -0.00108770 0.00475392 0.00356139 + 90 3 N -0.01359721 -0.04932534 0.03658167 + 91 4 H 0.02345872 0.00423735 0.04800879 + 92 3 N 0.01155147 -0.01167123 0.00745268 + 93 5 C 0.04255505 0.04807027 -0.05957349 + 94 4 H -0.00371518 0.00008694 0.01824572 + 95 4 H -0.01909609 0.02553402 0.02353843 + 96 5 C 0.00665749 -0.01286879 0.04554566 + 97 4 H -0.00781313 -0.00436278 -0.00761409 + 98 4 H -0.00679741 0.03101387 -0.02144787 + 99 5 C 0.03044796 0.00847493 -0.00304376 + 100 4 H -0.02161228 -0.00063974 -0.00714416 + 101 1 I -0.00098820 -0.00509437 0.01295128 + 102 5 C -0.01139268 0.00539391 -0.05947480 + 103 4 H -0.03464594 0.01313595 -0.00615662 + 104 4 H 0.02782377 -0.02335725 -0.01428231 + 105 5 C -0.05404375 0.04053224 -0.06792347 + 106 4 H 0.02943347 -0.05016446 0.00301487 + 107 4 H 0.00251986 -0.00209076 -0.02162342 + 108 4 H 0.00010642 0.01676051 -0.00455412 + 109 1 I 0.01488993 -0.00346141 0.00203747 + 110 5 C -0.08879310 -0.04314872 -0.02578245 + 111 4 H 0.03096226 -0.02264538 0.00346833 + 112 4 H 0.01076717 0.02268446 0.00415900 + 113 5 C 0.07286438 -0.05438464 0.07231879 + 114 4 H -0.01336474 0.01951516 0.01913088 + 115 4 H -0.01267269 0.04737406 0.02074083 + 116 4 H -0.00629759 -0.00376812 -0.00965947 + SUM OF ATOMIC FORCES 0.00097271 -0.00025219 -0.00036711 0.00106983 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] -0.0000000140 -0.0000000560 0.0000000531 + + MD| *************************************************************************** + MD| Step number 3 + MD| Time [fs] 3.000000 + MD| Conserved quantity [hartree] -0.511121139873E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 34.917674 80.268030 + MD| Energy drift per atom [K] -0.125702515905E+03 -0.915440049155E+02 + MD| Potential energy [hartree] -0.511843046738E+03 -0.511847957478E+03 + MD| Kinetic energy [hartree] 0.699883440916E+00 0.696684835389E+00 + MD| Temperature [K] 1281.190998 1275.335702 + MD| Pressure [bar] 3.282876737021E+04 4.387879473323E+04 + MD| Barostat temperature [K] 8.237551960605E+02 7.951392609248E+02 + MD| Cell volume [bohr^3] 1.050633393956E+04 1.050296789872E+04 + MD| Cell volume [ang^3] 1.556878043049E+03 1.556379247265E+03 + MD| --------------------------------------------------------------------------- + MD| Cell lengths [bohr] 2.79039795E+01 1.54975356E+01 2.45646147E+01 + MD| Cell lengths [ang] 1.47661500E+01 8.20094262E+00 1.29990343E+01 + MD| Average cell lengths [bohr] 2.78967673E+01 1.54971100E+01 2.45646719E+01 + MD| Average cell lengths [ang] 1.47623334E+01 8.20071740E+00 1.29990645E+01 + MD| Cell angles [deg] 8.49607502E+01 8.49408059E+01 8.49753843E+01 + MD| Average cell angles [deg] 8.49535626E+01 8.49372152E+01 8.49603230E+01 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 266 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 13 x 8 x 8 119808 0.0% 100.0% 0.0% + flops 5 x 8 x 8 245760 0.0% 100.0% 0.0% + flops 17 x 8 x 8 470016 0.0% 100.0% 0.0% + flops 40 x 8 x 8 2421760 0.0% 100.0% 0.0% + flops 64 x 8 x 8 7749632 0.0% 100.0% 0.0% + flops 13 x 32 x 32 9584640 0.0% 100.0% 0.0% + flops 380 x 8 x 8 14737920 0.0% 100.0% 0.0% + flops 381 x 8 x 8 14776704 0.0% 100.0% 0.0% + flops 383 x 8 x 8 14854272 0.0% 100.0% 0.0% + flops 13 x 13 x 8 14974752 0.0% 100.0% 0.0% + flops 5 x 32 x 32 19660800 0.0% 100.0% 0.0% + flops 40 x 8 x 167 26292480 0.0% 100.0% 0.0% + flops 40 x 8 x 173 27237120 0.0% 100.0% 0.0% + flops 13 x 5 x 8 28354560 0.0% 100.0% 0.0% + flops 5 x 13 x 8 28354560 0.0% 100.0% 0.0% + flops 40 x 8 x 182 28654080 0.0% 100.0% 0.0% + flops 17 x 32 x 32 37601280 0.0% 100.0% 0.0% + flops 40 x 8 x 32 48435200 0.0% 100.0% 0.0% + flops 40 x 32 x 8 48435200 0.0% 100.0% 0.0% + flops 17 x 13 x 8 52721760 0.0% 100.0% 0.0% + flops 13 x 17 x 8 55734432 0.0% 100.0% 0.0% + flops 13 x 8 x 13 57238272 0.0% 100.0% 0.0% + flops 5 x 5 x 8 59072000 0.0% 100.0% 0.0% + flops 380 x 8 x 167 70059840 0.0% 100.0% 0.0% + flops 381 x 8 x 167 70244208 0.0% 100.0% 0.0% + flops 383 x 8 x 167 70612944 0.0% 100.0% 0.0% + flops 380 x 8 x 173 72576960 0.0% 100.0% 0.0% + flops 381 x 8 x 173 72767952 0.0% 100.0% 0.0% + flops 383 x 8 x 173 73149936 0.0% 100.0% 0.0% + flops 380 x 8 x 182 76352640 0.0% 100.0% 0.0% + flops 381 x 8 x 182 76553568 0.0% 100.0% 0.0% + flops 383 x 8 x 182 76955424 0.0% 100.0% 0.0% + flops 64 x 8 x 167 84135936 0.0% 100.0% 0.0% + flops 64 x 8 x 173 87158784 0.0% 100.0% 0.0% + flops 64 x 8 x 182 91693056 0.0% 100.0% 0.0% + flops 5 x 17 x 8 110850880 0.0% 100.0% 0.0% + flops 17 x 5 x 8 111623360 0.0% 100.0% 0.0% + flops 13 x 8 x 5 117411840 0.0% 100.0% 0.0% + flops 5 x 8 x 13 117411840 0.0% 100.0% 0.0% + flops 64 x 32 x 8 154992640 0.0% 100.0% 0.0% + flops 64 x 8 x 32 154992640 0.0% 100.0% 0.0% + flops 17 x 17 x 8 218650464 0.0% 100.0% 0.0% + flops 13 x 8 x 17 224550144 0.0% 100.0% 0.0% + flops 17 x 8 x 13 224550144 0.0% 100.0% 0.0% + flops 5 x 8 x 5 240844800 0.0% 100.0% 0.0% + flops 380 x 8 x 32 294758400 0.0% 100.0% 0.0% + flops 380 x 32 x 8 294758400 0.0% 100.0% 0.0% + flops 381 x 32 x 8 295534080 0.0% 100.0% 0.0% + flops 381 x 8 x 32 295534080 0.0% 100.0% 0.0% + flops 383 x 8 x 32 297085440 0.0% 100.0% 0.0% + flops 383 x 32 x 8 297085440 0.0% 100.0% 0.0% + flops 13 x 13 x 32 299495040 0.0% 100.0% 0.0% + flops 17 x 8 x 5 460615680 0.0% 100.0% 0.0% + flops 5 x 8 x 17 460615680 0.0% 100.0% 0.0% + flops 40 x 32 x 167 525849600 0.0% 100.0% 0.0% + flops 40 x 32 x 173 544742400 0.0% 100.0% 0.0% + flops 13 x 5 x 32 567091200 0.0% 100.0% 0.0% + flops 5 x 13 x 32 567091200 0.0% 100.0% 0.0% + flops 40 x 32 x 182 573081600 0.0% 100.0% 0.0% + flops 17 x 8 x 17 880927488 0.0% 100.0% 0.0% + flops 40 x 32 x 32 968704000 0.0% 100.0% 0.0% + flops 17 x 13 x 32 1054435200 0.0% 100.0% 0.0% + flops 13 x 17 x 32 1114688640 0.0% 100.0% 0.0% + flops 13 x 32 x 13 1144765440 0.0% 100.0% 0.0% + flops 5 x 5 x 32 1181440000 0.0% 100.0% 0.0% + flops 380 x 32 x 167 1401196800 0.0% 100.0% 0.0% + flops 381 x 32 x 167 1404884160 0.0% 100.0% 0.0% + flops 383 x 32 x 167 1412258880 0.0% 100.0% 0.0% + flops 380 x 32 x 173 1451539200 0.0% 100.0% 0.0% + flops 381 x 32 x 173 1455359040 0.0% 100.0% 0.0% + flops 383 x 32 x 173 1462998720 0.0% 100.0% 0.0% + flops 380 x 32 x 182 1527052800 0.0% 100.0% 0.0% + flops 381 x 32 x 182 1531071360 0.0% 100.0% 0.0% + flops 383 x 32 x 182 1539108480 0.0% 100.0% 0.0% + flops 64 x 32 x 167 1682718720 0.0% 100.0% 0.0% + flops 64 x 32 x 173 1743175680 0.0% 100.0% 0.0% + flops 64 x 32 x 182 1833861120 0.0% 100.0% 0.0% + flops 5 x 17 x 32 2217017600 0.0% 100.0% 0.0% + flops 17 x 5 x 32 2232467200 0.0% 100.0% 0.0% + flops 13 x 32 x 5 2348236800 0.0% 100.0% 0.0% + flops 5 x 32 x 13 2348236800 0.0% 100.0% 0.0% + flops 64 x 32 x 32 3099852800 0.0% 100.0% 0.0% + flops 17 x 17 x 32 4373009280 0.0% 100.0% 0.0% + flops 13 x 32 x 17 4491002880 0.0% 100.0% 0.0% + flops 17 x 32 x 13 4491002880 0.0% 100.0% 0.0% + flops 5 x 32 x 5 4816896000 0.0% 100.0% 0.0% + flops 380 x 32 x 32 5895168000 0.0% 100.0% 0.0% + flops 381 x 32 x 32 5910681600 0.0% 100.0% 0.0% + flops 383 x 32 x 32 5941708800 0.0% 100.0% 0.0% + flops 17 x 32 x 5 9212313600 0.0% 100.0% 0.0% + flops 5 x 32 x 17 9212313600 0.0% 100.0% 0.0% + flops 17 x 32 x 17 17618549760 0.0% 100.0% 0.0% + flops inhomo. stacks 42816095232 100.0% 0.0% 0.0% + flops total 160.783944E+09 26.6% 73.4% 0.0% + flops max/rank 10.701498E+09 28.9% 71.1% 0.0% + matmuls inhomo. stacks 1016646 100.0% 0.0% 0.0% + matmuls total 14881032 6.8% 93.2% 0.0% + number of processed stacks 353700 11.5% 88.5% 0.0% + average stack size 25.0 44.3 0.0 + marketing flops 166.916751E+09 + ------------------------------------------------------------------------------- + # multiplications 1321 + max memory usage/rank 277.905408E+06 + # max total images/rank 2 + # max 3D layers 1 + # MPI messages exchanged 214002 + MPI messages size (bytes): + total size 18.643841E+09 + min size 0.000000E+00 + max size 661.824000E+03 + average size 87.119938E+03 + MPI breakdown and total messages size (bytes): + size <= 128 1332 0 + 128 < size <= 8192 63039 376355328 + 8192 < size <= 32768 47571 725728256 + 32768 < size <= 131072 82620 6234342400 + 131072 < size <= 4194304 19440 11307479040 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 18 Suggested: 16 36 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 93 12. + MP_Allreduce 7222 11. + MP_Alltoall 4682 13960. + MP_ISend 30382 38744. + MP_IRecv 30382 38068. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 3 collocate general REF 10121241 23.57% + 3 integrate general REF 9525581 22.18% + 4 collocate general REF 8480567 19.75% + 4 integrate general REF 7974317 18.57% + 2 collocate general REF 2850282 6.64% + 2 integrate general REF 2680174 6.24% + 6 integrate general REF 604012 1.41% + 7 integrate general REF 506250 1.18% + 5 integrate general REF 170108 0.40% + 0 collocate general REF 16704 0.04% + 0 integrate general REF 8352 0.02% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 266 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 833647 cutoff [a.u.] 200.00 + count for grid 2: 706059 cutoff [a.u.] 66.67 + count for grid 3: 590722 cutoff [a.u.] 22.22 + count for grid 4: 535223 cutoff [a.u.] 7.41 + total gridlevel count : 2665651 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 16 + MP_Bcast 1606 635311. + MP_Allreduce 4741 480. + MP_Sync 74 + MP_Alltoall 1329 6114136. + MP_SendRecv 3689 108239. + MP_ISendRecv 3417 116309. + MP_Wait 5367 + MP_comm_split 29 + MP_ISend 1350 978044. + MP_IRecv 1350 978044. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 2023.1, the CP2K developers group (2023). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; + Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). + A look at the density functional theory zoo with the advanced GMTKN55 database + for general main group thermochemistry, kinetics and noncovalent interactions. + https://doi.org/10.1039/C7CP04913G + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://doi.org/10.1002/9781118670712.ch8 + + Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. + Proceedings of Intl. Supercomputing Conference, 981-991 (2016). + LIBXSMM: Accelerating Small Matrix Multiplications + by Runtime Code Generation. + https://doi.org/10.1109/SC.2016.83 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://doi.org/10.1063/1.2770708 + + Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. + PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). + Efficient and accurate Car-Parrinello-like approach to + Born-Oppenheimer molecular dynamics. + https://doi.org/10.1103/PhysRevLett.98.066401 + + Bussi, G; Donadio, D; Parrinello, M. + JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007). + Canonical sampling through velocity rescaling. + https://doi.org/10.1063/1.2408420 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for + molecular dynamics of polarizable molecules. + https://doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + Zhang, YK; Yang, WT. + PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998). + Comment on Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.80.890 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.014 0.023 241.050 241.051 + qs_mol_dyn_low 1 2.0 0.004 0.005 240.813 240.814 + qs_forces 4 3.8 0.001 0.001 240.780 240.781 + qs_energies 4 4.8 0.000 0.000 215.094 215.095 + scf_env_do_scf 4 5.8 0.000 0.001 206.029 206.030 + scf_env_do_scf_inner_loop 63 6.4 0.001 0.004 195.036 195.037 + rebuild_ks_matrix 67 8.3 0.000 0.000 132.703 132.708 + qs_ks_build_kohn_sham_matrix 67 9.3 0.007 0.007 132.703 132.708 + sum_up_and_integrate 67 10.3 0.058 0.059 118.587 118.594 + integrate_v_rspace 67 11.3 0.002 0.002 118.528 118.535 + grid_integrate_task_list 67 12.3 112.926 115.979 112.926 115.979 + velocity_verlet 3 3.0 0.001 0.003 114.393 114.394 + qs_ks_update_qs_env 69 7.4 0.000 0.000 113.163 113.167 + qs_rho_update_rho_low 67 7.5 0.000 0.000 96.150 96.156 + calculate_rho_elec 67 8.5 0.058 0.058 96.150 96.155 + grid_collocate_task_list 67 9.5 90.785 92.930 90.785 92.930 + qs_ks_update_qs_env_forces 4 4.8 0.000 0.000 19.558 19.558 + qs_vxc_create 67 10.3 0.001 0.001 12.305 12.367 + xc_vxc_pw_create 67 11.3 0.288 0.294 12.304 12.366 + pw_transfer 1277 12.5 0.058 0.066 11.005 11.062 + init_scf_loop 6 6.5 0.000 0.000 10.989 10.989 + fft_wrap_pw1pw2 1143 13.6 0.010 0.010 10.839 10.894 + fft_wrap_pw1pw2_200 741 15.0 0.909 0.931 10.379 10.426 + fft3d_ps 1143 15.6 5.396 5.674 7.779 7.884 + xc_rho_set_and_dset_create 67 12.3 0.087 0.093 7.620 7.655 + density_rs2pw 67 9.5 0.003 0.003 5.213 7.012 + xc_pw_derive 402 13.3 0.003 0.003 6.425 6.519 + rs_pw_transfer 552 11.8 0.006 0.006 4.630 6.371 + build_core_hamiltonian_matrix_ 4 4.8 0.000 0.000 5.433 5.954 + init_scf_run 4 5.8 0.000 0.000 5.867 5.867 + scf_env_initial_rho_setup 4 6.8 0.000 0.000 5.867 5.867 + mp_alltoall_d11v 1074 13.9 3.127 5.772 3.127 5.772 + rs_gather_matrices 67 12.3 0.021 0.022 3.095 5.746 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-09-26 17:14:30.596 + ***** ** *** *** ** PROGRAM RAN ON n1 + ** **** ****** PROGRAM RAN BY haorui + ***** ** ** ** ** PROGRAM PROCESS ID 143406 + **** ** ******* ** PROGRAM STOPPED IN /home/haorui/GMY/MeHdabco_RbI3/npt diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-1.ener b/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-1.ener new file mode 100644 index 0000000..1b367ce --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-1.ener @@ -0,0 +1,5 @@ +# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] + 0 0.000000 0.437020517 800.000000000 -511.523420184 -511.086399667 0.000000000 + 1 1.000000 0.598092592 1094.854943186 -511.762428401 -511.161085422 168.146959590 + 2 2.000000 0.725366787 1327.840242668 -511.879472061 -511.147416688 38.101399265 + 3 3.000000 0.710048506 1299.798939371 -511.858156598 -511.138928254 34.997188081 diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-pos-1.xyz b/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-pos-1.xyz new file mode 100644 index 0000000..cdebd9f --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_nvt/cp2k-pos-1.xyz @@ -0,0 +1,472 @@ + 116 + i = 0, time = 0.000, E = -511.5234201843 + I 1.0574263000 7.8135035100 3.2025012800 + Rb 8.5941140100 8.6100434100 6.3920960200 + N 5.3928101800 5.4028065200 4.0109673300 + H 6.0428745100 6.0541492400 4.4945756100 + N 3.8051715500 3.8121505600 2.8301474300 + C 5.1202246700 3.0130072000 3.0090321600 + H 4.9167054400 2.0707822500 3.6100900100 + H 5.4619603500 2.6201208800 2.1510049700 + C 6.1450852600 4.1065913600 3.5110968000 + H 6.8269847800 4.5570856100 2.8304055600 + H 6.7149238400 3.6060931400 4.2307658100 + C 3.0677328300 2.6511701200 2.1792703100 + H 2.1415984400 3.2611446300 2.0375564300 + I 4.2012388400 0.5578812800 6.2647084100 + C 4.0873014200 5.2780616800 2.1874014300 + H 4.6879714700 5.0273288400 1.4041031500 + H 3.1275639500 5.7520354800 1.9321099500 + C 4.8222735700 6.3275602600 3.0192283300 + H 4.1482366600 7.1326736900 3.4190731200 + H 5.6603452700 6.9061120300 2.5774372500 + H 2.8539908600 1.6187230900 2.6702353200 + I 7.1896551600 4.0606829100 0.0894423600 + C 3.1971201900 4.1364223300 4.0296818200 + H 2.3562733900 4.8850849500 3.8819018700 + H 2.8435834100 3.0823654600 4.4206211000 + C 4.2733426200 4.8348730100 4.8053652400 + H 4.7084776200 4.0229363000 5.4155867400 + H 3.8925037000 5.7855744400 5.2910385700 + H 3.5376667900 2.4028284600 1.3319555600 + I 8.4348763000 7.8135035100 3.2025012800 + Rb 15.9715640100 8.6100434100 6.3920960200 + N 11.4328921700 6.1424266700 2.9925117800 + H 11.2402249400 7.2599192100 2.8342775200 + N 11.9033555300 3.4136716400 3.3790628300 + C 13.1742938500 4.3330845700 3.5050307200 + H 13.4285057800 4.3131316900 4.4410134400 + H 13.9618624600 3.8091425300 2.9850259800 + C 12.9248645600 5.9160430700 3.0391044100 + H 13.3166452400 6.0897919900 2.1422285200 + H 13.3349077100 6.7584694200 3.6226093600 + C 12.2030258300 2.1050401200 3.6024751400 + H 11.2453452900 1.6539695000 3.4412723800 + I 12.3264423900 0.5998967900 6.1124111600 + C 11.3770498200 3.6431485200 2.1399053400 + H 12.2073613900 3.4330337400 1.5296838400 + H 10.5664171700 2.8383164300 2.0117433400 + C 10.8512192900 5.2337657800 2.0132921200 + H 9.7615563100 5.2776521900 2.1080261700 + H 11.1689975100 5.7612214600 1.1791420500 + H 12.5151190800 2.1386940500 4.3689949200 + I 13.9808147300 4.1180748000 1.0183264900 + C 10.8655067300 3.9650263700 4.2512872200 + H 9.9123199400 3.4322437900 4.0334247200 + H 11.1761449300 3.6240529100 5.1357728200 + C 10.8002122500 5.6658819700 4.1534556000 + H 11.3670410700 6.2092999300 4.8476987100 + H 10.1384916800 5.9391858700 4.0631097700 + H 12.9358528400 1.9341190000 2.9448866200 + I 1.6318492300 8.3381989600 9.6557743200 + Rb 9.1685369400 9.1347388500 12.8453690600 + N 4.9350091800 5.7583448300 10.9655306200 + H 4.9346796500 6.3031275700 11.7649620900 + N 4.9358625200 4.4280079100 9.0132864600 + C 6.1204199400 3.9420781200 9.7463782800 + H 5.9343697500 2.7838827600 10.0178029400 + H 6.8294439200 3.9963089800 9.2480565300 + C 6.2485556500 4.9710325400 10.8047150600 + H 7.0183208700 5.8307459400 10.6605489400 + H 6.4408977100 4.3501287500 11.6216994300 + C 4.9361874900 3.6415215000 7.8590540400 + H 4.0948923600 4.0331541900 7.3354354700 + I 4.7767948800 1.1232625100 12.4207436900 + C 5.0286793100 6.0987641100 8.8084595700 + H 6.0340185400 6.3445458600 8.4599828300 + H 4.2739467400 6.4065348800 8.1605509600 + C 4.7559088900 6.8793302500 9.9772763900 + H 3.7281462800 7.2809872200 10.0420672500 + H 5.4637817000 7.7923291500 10.1207971800 + H 4.8369501400 2.4451368300 8.0264519500 + I 7.7640780900 4.5853783600 6.5427154100 + C 3.6577241300 4.0721350400 9.7014635000 + H 2.8387192800 4.6128814700 9.2326977400 + H 3.5158467700 2.8644937600 9.7133375200 + C 3.8009277800 4.6391070300 10.9616586600 + H 4.0587662200 3.7487983400 11.5854320300 + H 2.9003168700 5.2074827100 11.2636718400 + H 5.8768833400 3.8851633400 7.3918370800 + I 9.0092992300 8.3381989600 9.6557743200 + Rb 16.5459869400 9.1347388500 12.8453690600 + N 13.4512257100 5.8754908200 10.3891242700 + H 14.1684305400 6.4940678400 10.8253655300 + N 11.6995490500 4.3648898900 9.3239470300 + C 12.7494324700 3.3476554200 9.8473074700 + H 12.2648046300 2.7149733600 10.5686543300 + H 13.0843621700 2.5996986300 9.1559037900 + C 13.9260295500 4.2968283000 10.2739978800 + H 14.7624177600 4.3205972300 9.6431259100 + H 14.2700925200 3.9300393500 11.1423503000 + C 10.6638842500 3.4718940500 8.6941075800 + H 9.9681548400 4.1327026000 8.3106540900 + I 12.1542448800 1.1232625100 12.4207436900 + C 12.3864496100 5.4576655100 8.4749544200 + H 12.9934518400 4.8052333400 7.8674433000 + H 11.6093974800 6.0543371700 7.9948309100 + C 13.2372955300 6.5494814400 9.1802971700 + H 12.7341610800 7.6116066000 9.3054906600 + H 14.2249860500 6.7369557200 8.7767094700 + H 10.1614506800 2.7190800800 9.3262702000 + I 15.1415280900 4.5853783600 6.5427154100 + C 11.0543076700 5.2305075900 10.3132337800 + H 10.4423753400 6.0935426200 9.9015149600 + H 10.4246122700 4.4576691000 10.8327222600 + C 12.1558614900 5.8880466300 11.0840127200 + H 12.3111462300 5.2234336500 11.8867998800 + H 11.9570144500 7.0442077900 11.3079412900 + H 11.1541027500 2.8321982000 8.0051561500 + 116 + i = 1, time = 1.000, E = -511.7624284010 + I 1.0608089961 7.8113394969 3.2018451285 + Rb 8.5954535641 8.6089526583 6.3907596874 + N 5.3901678941 5.3979081771 4.0047266665 + H 6.0959298169 6.0121641990 4.5202588333 + N 3.8190403528 3.8064359743 2.8315746262 + C 5.1248624121 3.0092464298 3.0211683037 + H 4.9183251831 2.0610438205 3.6357102420 + H 5.4279879108 2.5872992224 2.1146150105 + C 6.1358180477 4.1141667875 3.5038987530 + H 6.8244819564 4.6084622773 2.8078591605 + H 6.7080466326 3.6509073544 4.2239457256 + C 3.0713453986 2.6498966187 2.1894338532 + H 2.1404136735 3.2635199449 2.0037767692 + I 4.1993714926 0.5573713192 6.2667980601 + C 4.0852896620 5.2919066841 2.1875756797 + H 4.7459401079 5.0414961901 1.3996935876 + H 3.1250749795 5.7109827121 1.9607764146 + C 4.8196155045 6.3305410366 3.0221156569 + H 4.1648637874 7.1289064942 3.4171663905 + H 5.6417141114 6.9265581803 2.5884203247 + H 2.8722718983 1.6265682732 2.7278421757 + I 7.1868417568 4.0607672420 0.0884761262 + C 3.2071374605 4.1366573252 4.0266006908 + H 2.2857071145 4.8731147715 3.8869107333 + H 2.8181621374 3.1157621610 4.4074595834 + C 4.2844365606 4.8432091207 4.8167506824 + H 4.7224875910 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12.5650000175 2.1230189567 4.4620278402 + I 13.9820832887 4.1179364296 1.0178813827 + C 10.8733463638 3.9585796263 4.2596305602 + H 9.9278973540 3.4913148183 4.0599548171 + H 11.1814739702 3.6252821897 5.1633142442 + C 10.8026642324 5.6572145597 4.1432789883 + H 11.3466564185 6.1846891465 4.8551810935 + H 9.9921855687 6.0005008789 4.0325570424 + H 12.9952576545 1.9132311143 2.9673024196 + I 1.6321005864 8.3379126107 9.6589326142 + Rb 9.1691961569 9.1334703190 12.8442565556 + N 4.9313560838 5.7624691518 10.9732120999 + H 4.9482099807 6.2779325661 11.7852198483 + N 4.9342265350 4.4293810020 9.0108472626 + C 6.1230568982 3.9353726820 9.7557638383 + H 5.9114769537 2.8208107243 9.9827336094 + H 6.8879006592 3.9776367914 9.2409295987 + C 6.2429449149 4.9779012537 10.8142321099 + H 7.0465158667 5.8406923339 10.7033081811 + H 6.4548362649 4.3579506277 11.6373416696 + C 4.9432744181 3.6428939654 7.8405712326 + H 4.1102730376 4.0557965126 7.3885139503 + I 4.7763447297 1.1210994768 12.4194693454 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9.1837845685 + C 13.9276634352 4.2991615503 10.2715900996 + H 14.7870129177 4.3336013707 9.5970599267 + H 14.2856455153 3.9471772964 11.1385701657 + C 10.6634400258 3.4764430258 8.6942000692 + H 9.9594510670 4.1130108278 8.3094544828 + I 12.1514182557 1.1212667058 12.4196772474 + C 12.3941549248 5.4517570194 8.4710930057 + H 13.0019720589 4.7800648924 7.8523486039 + H 11.6184062997 6.0413266076 7.9892428700 + C 13.2573162253 6.5567758557 9.1797293440 + H 12.6931012512 7.6148481287 9.3440961181 + H 14.2506207244 6.6829117156 8.8080267500 + H 10.1214856923 2.7491669467 9.3266376502 + I 15.1408976456 4.5854541901 6.5444639902 + C 11.0625714115 5.2268266460 10.3220778607 + H 10.4706687721 6.0522276268 9.8869964792 + H 10.4625566587 4.5012008397 10.8565843411 + C 12.1348462449 5.8838421007 11.0846429594 + H 12.3221473512 5.2181970953 11.9221408385 + H 11.8991935190 7.0608591386 11.2525150462 + H 11.1773796398 2.8266496502 7.9614603557 + 116 + i = 2, time = 2.000, E = -511.8794720608 + I 1.0642272281 7.8091776871 3.2011773126 + Rb 8.5967976271 8.6078908237 6.3894444886 + N 5.3885213787 5.3925701928 3.9998755425 + H 6.1428828265 5.9580070197 4.5511006244 + N 3.8345773582 3.7994572701 2.8315396495 + C 5.1298559492 3.0073693156 3.0348718601 + H 4.9230730941 2.0684296656 3.6636035897 + H 5.3995584626 2.5544788533 2.0601220358 + C 6.1259385069 4.1225835125 3.4948972403 + H 6.8208281045 4.6492926379 2.7781586746 + H 6.7129071293 3.6943172070 4.2397396987 + C 3.0710490290 2.6506605343 2.2008671794 + H 2.1379909185 3.2485338145 1.9667140520 + I 4.1975179745 0.5568480277 6.2688473072 + C 4.0830167902 5.3050764788 2.1861899879 + H 4.8059616361 5.0545076514 1.3798791960 + H 3.1148895092 5.6672144767 1.9825961367 + C 4.8169374905 6.3327449920 3.0247160805 + H 4.1804120955 7.1175611706 3.4222985554 + H 5.6221560058 6.9391818375 2.5924542531 + H 2.8949586257 1.6564067214 2.7863195682 + I 7.1841363132 4.0608565988 0.0875934540 + C 3.2144321228 4.1372809497 4.0254703415 + H 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1.9585720380 + C 10.8592470228 5.2347929249 1.9814672469 + H 9.7859668610 5.3513046412 2.1053783422 + H 11.0973050188 5.7480693455 1.1022086367 + H 12.6352411678 2.0992676993 4.6126883329 + I 13.9836850882 4.1177657259 1.0168965847 + C 10.8808740160 3.9548580740 4.2675219729 + H 9.9372983333 3.5500631039 4.0823822989 + H 11.1925506170 3.6241313109 5.2253758089 + C 10.8131088193 5.6432692137 4.1359465908 + H 11.3309380777 6.1618843103 4.8891760150 + H 9.7330137828 6.0962083108 3.9994165721 + H 13.0701364137 1.8774322588 2.9695904417 + I 1.6323160319 8.3376258293 9.6620813490 + Rb 9.1698559301 9.1322303596 12.8431381844 + N 4.9279424111 5.7647184775 10.9807569701 + H 4.9625530840 6.2611653698 11.8388891473 + N 4.9326610208 4.4307713203 9.0088217220 + C 6.1193721926 3.9284368661 9.7690020090 + H 5.8915592305 2.8743043763 9.9526658773 + H 7.0158179490 3.9619307797 9.1795480201 + C 6.2381092349 4.9865617381 10.8237826428 + H 7.0622718494 5.8303574505 10.7446956132 + H 6.4678640443 4.3692731255 11.6711599279 + C 4.9502679752 3.6424164621 7.8214575892 + H 4.1081176939 4.0768529721 7.4206155162 + I 4.7758923255 1.1189501229 12.4182141343 + C 5.0383732342 6.0704956982 8.8134730730 + H 5.9996837120 6.4020693834 8.4088798208 + H 4.2199726037 6.3655050373 8.1032075565 + C 4.7438412882 6.8521883625 9.9744951876 + H 3.6859386054 7.1979519222 10.1383423884 + H 5.4185491634 7.7634637852 10.0508826255 + H 4.8589077236 2.4828405298 7.9645060913 + I 7.7646213783 4.5949279999 6.5399294726 + C 3.6480116999 4.0821882857 9.7246938298 + H 2.7470706766 4.6181591032 9.1668801386 + H 3.5125768668 2.8331641438 9.7104117551 + C 3.7907060180 4.6606284229 10.9827352367 + H 4.0130316267 3.7539466528 11.5790848081 + H 2.8856334058 5.2201768778 11.3223741251 + H 5.8678509511 3.9576569289 7.3675642266 + I 9.0126499224 8.3344885580 9.6583812529 + Rb 16.5549451308 9.1410821245 12.8393121163 + N 13.4476487526 5.8812030361 10.3892169863 + H 14.1393086604 6.4803771719 10.7992680843 + N 11.7061672457 4.3664775237 9.3240743631 + C 12.7441759607 3.3547498860 9.8190393633 + H 12.2434343419 2.7559164771 10.5465273646 + H 13.0378618640 2.6051600006 9.1869320045 + C 13.9283710284 4.3025416516 10.2667372088 + H 14.8079690226 4.3459814272 9.5456333768 + H 14.3125676343 3.9600750092 11.1722574124 + C 10.6642760421 3.4799710595 8.6938240085 + H 9.9327948703 4.1066204465 8.2933032117 + I 12.1486048951 1.1192650312 12.4186667334 + C 12.4016309020 5.4457302421 8.4651245099 + H 13.0115578738 4.7649877596 7.8297161869 + H 11.6242783656 6.0220436789 7.9765278943 + C 13.2751335649 6.5639784308 9.1776810470 + H 12.6648613802 7.5946429260 9.3789417584 + H 14.2799593293 6.6322829579 8.8257936466 + H 10.0880730519 2.7844095631 9.3347695927 + I 15.1403234404 4.5855154591 6.5462064861 + C 11.0702346836 5.2225855599 10.3309415225 + H 10.4952292970 6.0027247126 9.8672568283 + H 10.4957981267 4.5507511868 10.8905677610 + C 12.1145312525 5.8813510024 11.0874120213 + H 12.3325517133 5.2209437729 11.9677643484 + H 11.8459243205 7.0505938242 11.2011972070 + H 11.1976443066 2.8263766976 7.9158883787 + 116 + i = 3, time = 3.000, E = -511.8581565984 + I 1.0676985396 7.8070052721 3.2004956838 + Rb 8.5981535978 8.6068521000 6.3881452398 + N 5.3881823296 5.3869859924 3.9967259815 + H 6.1784347941 5.8918743044 4.5819825820 + N 3.8514373425 3.7913616408 2.8301756045 + C 5.1355845212 3.0066052067 3.0484633107 + H 4.9314770161 2.0926616415 3.6928914506 + H 5.3732667196 2.5292928787 2.0076411025 + C 6.1161532947 4.1319541023 3.4839268389 + H 6.8115941894 4.6749853606 2.7465810211 + H 6.7274800355 3.7378101165 4.2735313966 + C 3.0676173118 2.6531205750 2.2122199814 + H 2.1350844935 3.2174017688 1.9303031534 + I 4.1956690582 0.5563089177 6.2708677288 + C 4.0819343644 5.3169225152 2.1825035491 + H 4.8565008449 5.0695927509 1.3559924994 + H 3.0919731259 5.6243573568 1.9954460612 + C 4.8143846990 6.3340155829 3.0271538037 + H 4.1908869285 7.1024921634 3.4368744117 + H 5.6039187215 6.9445383773 2.5887628650 + H 2.9210254885 1.7070194563 2.8431926053 + I 7.1815304255 4.0609529440 0.0867924389 + C 3.2188587786 4.1390316782 4.0261467547 + H 2.1953862081 4.8035778284 3.8955436479 + H 2.7840822885 3.2290431324 4.4031185228 + C 4.3064490134 4.8592618307 4.8464908657 + H 4.7404694711 3.9788588197 5.4588452247 + H 3.9180111700 5.7390565041 5.3247610499 + H 3.4764789905 2.3605859728 1.2378573011 + I 8.4251844089 7.8139900439 3.1996989510 + Rb 15.9711552457 8.6210438188 6.3999682293 + N 11.4256299950 6.1560987849 3.0076187819 + H 11.3806265955 7.2258162798 2.9263784188 + N 11.9097953405 3.4165201701 3.3670641331 + C 13.2050170033 4.3596854612 3.4932552150 + H 13.3599135659 4.2388225718 4.6283207248 + H 13.8816566335 3.8577329254 2.9657556552 + C 12.9091890780 5.9497383003 3.0622333146 + H 13.3477482766 6.0847462693 2.0333823004 + H 13.2375063521 6.7348183568 3.6890119810 + C 12.1941321479 2.1031407819 3.5439478957 + H 11.2290718432 1.5274195553 3.4104639077 + I 12.3209739923 0.5963092235 6.1100296047 + C 11.3641408728 3.6338490635 2.1272345766 + H 12.0812531552 3.2924987147 1.4381193653 + H 10.5630392952 2.8713028329 1.9336825778 + C 10.8626996108 5.2336299943 1.9648719628 + H 9.7945879669 5.3811431310 2.1015931207 + H 11.0700168975 5.7405495625 1.0274735496 + H 12.6968113231 2.0707255789 4.7497023075 + I 13.9856114251 4.1175568805 1.0153753735 + C 10.8893711190 3.9539290384 4.2764359686 + H 9.9316567888 3.6019497680 4.0983727939 + H 11.2043528312 3.6261013670 5.3015813675 + C 10.8211205953 5.6281628504 4.1308490846 + H 11.3176143594 6.1399402916 4.9446764081 + H 9.4887570167 6.1771696334 3.9767274358 + H 13.1435300916 1.8329871011 2.9639649747 + I 1.6324988771 8.3373367713 9.6652366374 + Rb 9.1705196468 9.1310123200 12.8420067176 + N 4.9249810509 5.7655714235 10.9891718335 + H 4.9768550448 6.2467981672 11.9110441431 + N 4.9314387047 4.4321648142 9.0072188772 + C 6.1150419346 3.9228624258 9.7820632053 + H 5.8727541077 2.9290356305 9.9325924516 + H 7.1465964342 3.9464591109 9.1097847012 + C 6.2342476870 4.9962752232 10.8338492245 + H 7.0643670237 5.8013538236 10.7828480454 + H 6.4773207652 4.3870854454 11.7163693203 + C 4.9571506288 3.6407438344 7.8021138261 + H 4.0861111553 4.0966692166 7.4289247302 + I 4.7754358330 1.1168010460 12.4169702095 + C 5.0419558881 6.0554100485 8.8107988369 + H 5.9836269674 6.4156164169 8.3777053035 + H 4.2017622296 6.3336480220 8.0661028788 + C 4.7372078891 6.8388958800 9.9755138106 + H 3.6757012830 7.1528066934 10.1803081240 + H 5.3884266290 7.7283974841 10.0229833583 + H 4.8717230321 2.5356978314 7.9337798840 + I 7.7650633305 4.5997625398 6.5384790070 + C 3.6409172280 4.0852479784 9.7305340331 + H 2.7238525176 4.6015080942 9.1349272099 + H 3.5149716831 2.8655687134 9.7095124446 + C 3.7849854395 4.6741989206 10.9990061874 + H 3.9986554572 3.7739267399 11.5937771185 + H 2.8846527421 5.2163809213 11.3546255703 + H 5.8628023556 3.9860313439 7.3418158057 + I 9.0143225431 8.3326218411 9.6596661936 + Rb 16.5593988703 9.1442876646 12.8363173412 + N 13.4453413318 5.8815742977 10.3919152370 + H 14.1374516233 6.4708033735 10.8153643256 + N 11.7097232535 4.3665964315 9.3234248996 + C 12.7418925936 3.3640714206 9.8071951493 + H 12.2302146440 2.7791127936 10.5574392716 + H 13.0264519403 2.5924830973 9.1625773063 + C 13.9293444284 4.3065642361 10.2600600557 + H 14.8167035213 4.3571340431 9.4974751240 + H 14.3447356532 3.9738783553 11.2262069630 + C 10.6661553893 3.4825240814 8.6921541045 + H 9.8950043701 4.1103148079 8.2651483467 + I 12.1457887078 1.1172484314 12.4177030708 + C 12.4091191435 5.4394498145 8.4569522502 + H 13.0198795424 4.7621709109 7.8030968338 + H 11.6267557644 5.9977346076 7.9567986030 + C 13.2903630826 6.5707109594 9.1743195384 + H 12.6530289008 7.5525679346 9.4070182743 + H 14.3132509448 6.5880806471 8.8292091964 + H 10.0633896299 2.8231534604 9.3495236770 + I 15.1398056661 4.5855622289 6.5479534339 + C 11.0779700322 5.2176800981 10.3392687719 + H 10.5110844987 5.9520549337 9.8401559307 + H 10.5169121215 4.5965162224 10.9387370457 + C 12.0956379478 5.8804362553 11.0927892668 + H 12.3396160013 5.2374266274 12.0148776258 + H 11.7987600796 7.0150837061 11.1565562998 + H 11.2095997820 2.8355867713 7.8772560323 diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/box.npy b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/box.npy new file mode 100644 index 0000000..5e9007d Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/box.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/coord.npy b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/coord.npy new file mode 100644 index 0000000..1348038 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/coord.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/energy.npy b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/energy.npy new file mode 100644 index 0000000..f1f2301 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/energy.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/force.npy b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/force.npy new file mode 100644 index 0000000..35c0415 Binary files /dev/null and b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/set.000/force.npy differ diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type.raw b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type.raw new file mode 100644 index 0000000..2ed1109 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type.raw @@ -0,0 +1,116 @@ +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +1 +2 +3 +2 +4 +3 +3 +4 +3 +3 +4 +3 +0 +4 +3 +3 +4 +3 +3 +3 +0 +4 +3 +3 +4 +3 +3 +3 diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type_map.raw b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type_map.raw new file mode 100644 index 0000000..a463e78 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_nvt/deepmd/type_map.raw @@ -0,0 +1,5 @@ +I +Rb +N +H +C diff --git a/tests/test_dpdata/v2023.1/aimd_nvt/output b/tests/test_dpdata/v2023.1/aimd_nvt/output new file mode 100644 index 0000000..85025f4 --- /dev/null +++ b/tests/test_dpdata/v2023.1/aimd_nvt/output @@ -0,0 +1,3736 @@ + DBCSR| CPU Multiplication driver XSMM (U) + DBCSR| Multrec recursion limit 512 (U) + DBCSR| Multiplication stack size 1000 (D) + DBCSR| Maximum elements for images UNLIMITED (U) + DBCSR| Multiplicative factor virtual images 1 (U) + DBCSR| Use multiplication densification T (D) + DBCSR| Multiplication size stacks 3 (U) + DBCSR| Use memory pool for CPU allocation F (U) + DBCSR| Number of 3D layers SINGLE (U) + DBCSR| Use MPI memory allocation F (U) + DBCSR| Use RMA algorithm F (U) + DBCSR| Use Communication thread T (U) + DBCSR| Communication thread load 87 (D) + DBCSR| MPI: My process id 0 + DBCSR| MPI: Number of processes 18 + DBCSR| OMP: Current number of threads 1 + DBCSR| OMP: Max number of threads 1 + DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) + + + **** **** ****** ** PROGRAM STARTED AT 2023-09-26 17:05:44.704 + ***** ** *** *** ** PROGRAM STARTED ON n1 + ** **** ****** PROGRAM STARTED BY haorui + ***** ** ** ** ** PROGRAM PROCESS ID 142972 + **** ** ******* ** PROGRAM STARTED IN /home/haorui/GMY/MeHdabco_RbI3/nvt + + CP2K| version string: CP2K version 2023.1 + CP2K| source code revision number: git:b888bd8 + CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum + CP2K| ed2 spglib mkl libvori libbqb + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Wed Aug 2 16:48:06 CST 2023 + CP2K| Program compiled on n1 + CP2K| Program compiled for local + CP2K| Data directory path /data/cp2k2023/cp2k-2023.1/data + CP2K| Input file name cp2k.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name POTENTIAL + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Run type MD + GLOBAL| FFT library FFTW3 + GLOBAL| Diagonalization library ELPA + GLOBAL| DGEMM library BLAS + GLOBAL| Minimum number of eigenvectors for ELPA usage 16 + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library COSMA + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 18 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8124M CPU @ 3.00GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 0 + + *** HINT in environment.F:884 :: The compiler target flags (generic) used *** + *** to build this binary cannot exploit all extensions of this CPU model *** + *** (x86_avx512). Consider compiler target flags as part of FCFLAGS and *** + *** CFLAGS (ARCH file). *** + + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196482812 196482812 196482812 196482812 + MEMORY| MemFree 76826888 76826888 76826888 76826888 + MEMORY| Buffers 91244 91244 91244 91244 + MEMORY| Cached 39937128 39937128 39937128 39937128 + MEMORY| Slab 1264464 1264464 1264464 1264464 + MEMORY| SReclaimable 1059000 1059000 1059000 1059000 + MEMORY| MemLikelyFree 117914260 117914260 117914260 117914260 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1555.455670 + CELL_TOP| Vector a [angstrom 14.755 0.000 0.000 |a| = 14.754900 + CELL_TOP| Vector b [angstrom 0.725 8.168 0.000 |b| = 8.200000 + CELL_TOP| Vector c [angstrom 1.149 1.049 12.907 |c| = 13.000000 + CELL_TOP| Angle (b,c), alpha [degree]: 84.939000 + CELL_TOP| Angle (a,c), beta [degree]: 84.930000 + CELL_TOP| Angle (a,b), gamma [degree]: 84.930000 + CELL_TOP| Numerically orthorhombic: NO + CELL_TOP| Periodicity XYZ + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1555.455670 + CELL| Vector a [angstrom]: 14.755 0.000 0.000 |a| = 14.754900 + CELL| Vector b [angstrom]: 0.725 8.168 0.000 |b| = 8.200000 + CELL| Vector c [angstrom]: 1.149 1.049 12.907 |c| = 13.000000 + CELL| Angle (b,c), alpha [degree]: 84.939000 + CELL| Angle (a,c), beta [degree]: 84.930000 + CELL| Angle (a,b), gamma [degree]: 84.930000 + CELL| Numerically orthorhombic: NO + CELL| Periodicity XYZ + + CELL_REF| Volume [angstrom^3]: 1555.455670 + CELL_REF| Vector a [angstrom 14.755 0.000 0.000 |a| = 14.754900 + CELL_REF| Vector b [angstrom 0.725 8.168 0.000 |b| = 8.200000 + CELL_REF| Vector c [angstrom 1.149 1.049 12.907 |c| = 13.000000 + CELL_REF| Angle (b,c), alpha [degree]: 84.939000 + CELL_REF| Angle (a,c), beta [degree]: 84.930000 + CELL_REF| Angle (a,b), gamma [degree]: 84.930000 + CELL_REF| Numerically orthorhombic: NO + CELL_REF| Periodicity XYZ + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2022) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + FUNCTIONAL| PBE: + FUNCTIONAL| revPBE, Yingkay Zhang and Weitao Yang, Phys. Rev. Letter, vol 80,n + FUNCTIONAL| 4, p. 890, (1998){spin unpolarized} + + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| BJ Damping: S. Grimme et al, JCC 32: 1456 (2011) + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| a1 Damping Factor: 0.5238 + vdW POTENTIAL| s8 Scaling Factor: 2.3550 + vdW POTENTIAL| a2 Damping Factor: 3.5016 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: I Number of atoms: 12 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q7 + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 0.966173 -0.369082 + 0.828886 -0.032154 + 0.367159 0.255166 + 0.201369 0.106471 + 0.083015 0.018311 + + 1 2 3s 0.966173 0.683204 + 0.828886 -0.158631 + 0.367159 0.177969 + 0.201369 -0.294034 + 0.083015 0.146292 + + 1 3 3px 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + 1 3 3py 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + 1 3 3pz 0.966173 -1.009678 + 0.828886 0.783764 + 0.367159 0.107863 + 0.201369 0.101262 + 0.083015 0.016495 + + 1 4 4px 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + 1 4 4py 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + 1 4 4pz 0.966173 0.359095 + 0.828886 -0.244536 + 0.367159 -0.104560 + 0.201369 -0.016515 + 0.083015 0.074319 + + 1 5 4dx2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + 1 5 4dxy 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dxz 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dy2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + 1 5 4dyz 0.966173 0.736646 + 0.828886 -0.503397 + 0.367159 -0.196338 + 0.201369 -0.088229 + 0.083015 -0.006576 + 1 5 4dz2 0.966173 0.425303 + 0.828886 -0.290637 + 0.367159 -0.113356 + 0.201369 -0.050939 + 0.083015 -0.003796 + + Atomic covalent radius [Angstrom]: 1.330 + + Atomic van der Waals radius [Angstrom]: 1.980 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.594388 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.560000 8.207102 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.531928 2.308146 1.003909 -0.959156 + 1.003909 -2.856109 2.476530 + -0.959156 2.476530 -1.965685 + 1 0.589182 0.906482 0.425071 + 0.425071 -0.502950 + 2 0.739721 0.479195 + + 2. Atomic kind: Rb Number of atoms: 4 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q9 + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 15 + Number of spherical basis functions: 14 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 7.107231 -0.203041 + 2.414406 0.709693 + 1.134628 -0.083982 + 0.483816 -0.360024 + 0.198690 -0.067875 + 0.078497 0.000274 + 0.029773 0.001349 + + 1 2 3s 7.107231 -0.045315 + 2.414406 0.186778 + 1.134628 -0.035782 + 0.483816 -0.132509 + 0.198690 -0.063806 + 0.078497 0.036216 + 0.029773 0.045840 + + 1 3 4s 7.107231 0.104856 + 2.414406 -0.386115 + 1.134628 0.227638 + 0.483816 -0.000685 + 0.198690 0.330296 + 0.078497 -0.370921 + 0.029773 0.108703 + + 1 4 3px 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + 1 4 3py 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + 1 4 3pz 7.107231 0.672865 + 2.414406 -0.789355 + 1.134628 0.402330 + 0.483816 0.327463 + 0.198690 0.066083 + 0.078497 0.002696 + 0.029773 -0.000011 + + 1 5 4px 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + 1 5 4py 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + 1 5 4pz 7.107231 -0.144184 + 2.414406 0.167632 + 1.134628 -0.097479 + 0.483816 -0.100365 + 0.198690 -0.016072 + 0.078497 0.014333 + 0.029773 0.015027 + + 1 6 4dx2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + 1 6 4dxy 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dxz 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dy2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + 1 6 4dyz 7.107231 -0.101120 + 2.414406 -0.021949 + 1.134628 0.195255 + 0.483816 0.164593 + 0.198690 0.063546 + 0.078497 0.011259 + 0.029773 0.002037 + 1 6 4dz2 7.107231 -0.058382 + 2.414406 -0.012672 + 1.134628 0.112731 + 0.483816 0.095028 + 0.198690 0.036688 + 0.078497 0.006500 + 0.029773 0.001176 + + Atomic covalent radius [Angstrom]: 2.160 + + Atomic van der Waals radius [Angstrom]: 3.030 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.082466 + Electronic configuration (s p d ...): 3 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.490000 5.669086 -0.811627 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.281803 21.390732 -8.078667 + -8.078667 10.429514 + 1 0.285708 12.256349 -12.198541 + -12.198541 14.433508 + 2 0.541797 0.345666 + + 3. Atomic kind: N Number of atoms: 8 + + Orbital Basis Set TZVP-MOLOPT-GTH-q5 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 9.042730 -0.237404 + 3.882225 -0.265910 + 1.512880 0.102064 + 0.586631 0.295369 + 0.222851 0.088647 + 0.084583 0.003860 + 0.039194 0.000722 + + 1 2 3s 9.042730 0.259152 + 3.882225 0.251432 + 1.512880 -0.043896 + 0.586631 -0.328079 + 0.222851 0.175857 + 0.084583 0.069169 + 0.039194 0.004207 + + 1 3 4s 9.042730 0.330627 + 3.882225 0.738242 + 1.512880 -0.570149 + 0.586631 0.474918 + 0.222851 0.192885 + 0.084583 -0.214824 + 0.039194 0.031577 + + 1 4 3px 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3py 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + 1 4 3pz 9.042730 0.822162 + 3.882225 0.990771 + 1.512880 0.665657 + 0.586631 0.321705 + 0.222851 0.063706 + 0.084583 0.004155 + 0.039194 -0.000005 + + 1 5 4px 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4py 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + 1 5 4pz 9.042730 -0.251449 + 3.882225 -0.215479 + 1.512880 -0.200519 + 0.586631 -0.125283 + 0.222851 0.136219 + 0.084583 0.034362 + 0.039194 0.000879 + + 1 6 5px 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5py 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + 1 6 5pz 9.042730 -1.546561 + 3.882225 0.742834 + 1.512880 -1.783177 + 0.586631 0.969458 + 0.222851 0.077327 + 0.084583 -0.117711 + 0.039194 0.027593 + + 1 7 4dx2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dxy 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dxz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dy2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + 1 7 4dyz 9.042730 1.904809 + 3.882225 0.921562 + 1.512880 1.513195 + 0.586631 0.790419 + 0.222851 0.030900 + 0.084583 -0.001484 + 0.039194 -0.000150 + 1 7 4dz2 9.042730 1.099742 + 3.882225 0.532064 + 1.512880 0.873643 + 0.586631 0.456348 + 0.222851 0.017840 + 0.084583 -0.000857 + 0.039194 -0.000086 + + Atomic covalent radius [Angstrom]: 0.750 + + Atomic van der Waals radius [Angstrom]: 1.550 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 6.208322 + Electronic configuration (s p d ...): 2 3 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.283791 -12.415226 1.868096 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.255405 13.630263 + 1 0.245495 + + 4. Atomic kind: H Number of atoms: 64 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH-q1 + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + Atomic covalent radius [Angstrom]: 0.320 + + Atomic van der Waals radius [Angstrom]: 1.090 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 5. Atomic kind: C Number of atoms: 28 + + Orbital Basis Set TZVP-MOLOPT-GTH-q4 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 6.132625 -0.263661 + 2.625196 -0.231112 + 1.045457 0.042712 + 0.478316 0.306085 + 0.178617 0.065483 + 0.075145 0.000568 + 0.030287 0.000417 + + 1 2 3s 6.132625 0.131937 + 2.625196 0.414269 + 1.045457 -0.593590 + 0.478316 0.644922 + 0.178617 0.069203 + 0.075145 -0.145101 + 0.030287 0.008247 + + 1 3 4s 6.132625 -1.009391 + 2.625196 -0.608763 + 1.045457 -0.320627 + 0.478316 1.417678 + 0.178617 -0.917862 + 0.075145 0.286664 + 0.030287 -0.031483 + + 1 4 3px 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3py 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + 1 4 3pz 6.132625 0.562677 + 2.625196 0.633910 + 1.045457 0.379157 + 0.478316 0.235193 + 0.178617 0.052379 + 0.075145 0.003677 + 0.030287 0.000105 + + 1 5 4px 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4py 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + 1 5 4pz 6.132625 -0.472364 + 2.625196 -0.221326 + 1.045457 -0.481781 + 0.478316 0.135466 + 0.178617 0.072281 + 0.075145 0.024920 + 0.030287 0.002706 + + 1 6 5px 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5py 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + 1 6 5pz 6.132625 -0.321125 + 2.625196 -0.513960 + 1.045457 -0.659092 + 0.478316 1.236398 + 0.178617 -0.279443 + 0.075145 0.042466 + 0.030287 -0.008547 + + 1 7 4dx2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dxy 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dxz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dy2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + 1 7 4dyz 6.132625 1.515169 + 2.625196 0.650856 + 1.045457 1.132690 + 0.478316 0.330834 + 0.178617 0.032314 + 0.075145 0.006321 + 0.030287 -0.000019 + 1 7 4dz2 6.132625 0.874783 + 2.625196 0.375772 + 1.045457 0.653959 + 0.478316 0.191007 + 0.178617 0.018656 + 0.075145 0.003649 + 0.030287 -0.000011 + + Atomic covalent radius [Angstrom]: 0.770 + + Atomic van der Waals radius [Angstrom]: 1.700 + + GTH Potential information for GTH-PBE + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.364419 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338471 -8.803674 1.339211 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302576 9.622487 + 1 0.291507 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 116 + - Shell sets: 116 + - Shells: 528 + - Primitive Cartesian functions: 660 + - Cartesian basis functions: 1196 + - Spherical basis functions: 1144 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM + + Atom Kind Element X Y Z Z(eff) Mass + 1 1 I 53 1.057426 7.813504 3.202501 7.0000 126.9045 + 2 2 Rb 37 8.594114 8.610043 6.392096 9.0000 85.4678 + 3 3 N 7 5.392810 5.402807 4.010967 5.0000 14.0067 + 4 4 H 1 6.042875 6.054149 4.494576 1.0000 1.0079 + 5 3 N 7 3.805172 3.812151 2.830147 5.0000 14.0067 + 6 5 C 6 5.120225 3.013007 3.009032 4.0000 12.0107 + 7 4 H 1 4.916705 2.070782 3.610090 1.0000 1.0079 + 8 4 H 1 5.461960 2.620121 2.151005 1.0000 1.0079 + 9 5 C 6 6.145085 4.106591 3.511097 4.0000 12.0107 + 10 4 H 1 6.826985 4.557086 2.830406 1.0000 1.0079 + 11 4 H 1 6.714924 3.606093 4.230766 1.0000 1.0079 + 12 5 C 6 3.067733 2.651170 2.179270 4.0000 12.0107 + 13 4 H 1 2.141598 3.261145 2.037556 1.0000 1.0079 + 14 1 I 53 4.201239 0.557881 6.264708 7.0000 126.9045 + 15 5 C 6 4.087301 5.278062 2.187401 4.0000 12.0107 + 16 4 H 1 4.687971 5.027329 1.404103 1.0000 1.0079 + 17 4 H 1 3.127564 5.752035 1.932110 1.0000 1.0079 + 18 5 C 6 4.822274 6.327560 3.019228 4.0000 12.0107 + 19 4 H 1 4.148237 7.132674 3.419073 1.0000 1.0079 + 20 4 H 1 5.660345 6.906112 2.577437 1.0000 1.0079 + 21 4 H 1 2.853991 1.618723 2.670235 1.0000 1.0079 + 22 1 I 53 7.189655 4.060683 0.089442 7.0000 126.9045 + 23 5 C 6 3.197120 4.136422 4.029682 4.0000 12.0107 + 24 4 H 1 2.356273 4.885085 3.881902 1.0000 1.0079 + 25 4 H 1 2.843583 3.082365 4.420621 1.0000 1.0079 + 26 5 C 6 4.273343 4.834873 4.805365 4.0000 12.0107 + 27 4 H 1 4.708478 4.022936 5.415587 1.0000 1.0079 + 28 4 H 1 3.892504 5.785574 5.291039 1.0000 1.0079 + 29 4 H 1 3.537667 2.402828 1.331956 1.0000 1.0079 + 30 1 I 53 8.434876 7.813504 3.202501 7.0000 126.9045 + 31 2 Rb 37 15.971564 8.610043 6.392096 9.0000 85.4678 + 32 3 N 7 11.432892 6.142427 2.992512 5.0000 14.0067 + 33 4 H 1 11.240225 7.259919 2.834278 1.0000 1.0079 + 34 3 N 7 11.903356 3.413672 3.379063 5.0000 14.0067 + 35 5 C 6 13.174294 4.333085 3.505031 4.0000 12.0107 + 36 4 H 1 13.428506 4.313132 4.441013 1.0000 1.0079 + 37 4 H 1 13.961862 3.809143 2.985026 1.0000 1.0079 + 38 5 C 6 12.924865 5.916043 3.039104 4.0000 12.0107 + 39 4 H 1 13.316645 6.089792 2.142229 1.0000 1.0079 + 40 4 H 1 13.334908 6.758469 3.622609 1.0000 1.0079 + 41 5 C 6 12.203026 2.105040 3.602475 4.0000 12.0107 + 42 4 H 1 11.245345 1.653970 3.441272 1.0000 1.0079 + 43 1 I 53 12.326442 0.599897 6.112411 7.0000 126.9045 + 44 5 C 6 11.377050 3.643149 2.139905 4.0000 12.0107 + 45 4 H 1 12.207361 3.433034 1.529684 1.0000 1.0079 + 46 4 H 1 10.566417 2.838316 2.011743 1.0000 1.0079 + 47 5 C 6 10.851219 5.233766 2.013292 4.0000 12.0107 + 48 4 H 1 9.761556 5.277652 2.108026 1.0000 1.0079 + 49 4 H 1 11.168998 5.761221 1.179142 1.0000 1.0079 + 50 4 H 1 12.515119 2.138694 4.368995 1.0000 1.0079 + 51 1 I 53 13.980815 4.118075 1.018326 7.0000 126.9045 + 52 5 C 6 10.865507 3.965026 4.251287 4.0000 12.0107 + 53 4 H 1 9.912320 3.432244 4.033425 1.0000 1.0079 + 54 4 H 1 11.176145 3.624053 5.135773 1.0000 1.0079 + 55 5 C 6 10.800212 5.665882 4.153456 4.0000 12.0107 + 56 4 H 1 11.367041 6.209300 4.847699 1.0000 1.0079 + 57 4 H 1 10.138492 5.939186 4.063110 1.0000 1.0079 + 58 4 H 1 12.935853 1.934119 2.944887 1.0000 1.0079 + 59 1 I 53 1.631849 8.338199 9.655774 7.0000 126.9045 + 60 2 Rb 37 9.168537 9.134739 12.845369 9.0000 85.4678 + 61 3 N 7 4.935009 5.758345 10.965531 5.0000 14.0067 + 62 4 H 1 4.934680 6.303128 11.764962 1.0000 1.0079 + 63 3 N 7 4.935863 4.428008 9.013286 5.0000 14.0067 + 64 5 C 6 6.120420 3.942078 9.746378 4.0000 12.0107 + 65 4 H 1 5.934370 2.783883 10.017803 1.0000 1.0079 + 66 4 H 1 6.829444 3.996309 9.248057 1.0000 1.0079 + 67 5 C 6 6.248556 4.971033 10.804715 4.0000 12.0107 + 68 4 H 1 7.018321 5.830746 10.660549 1.0000 1.0079 + 69 4 H 1 6.440898 4.350129 11.621699 1.0000 1.0079 + 70 5 C 6 4.936187 3.641522 7.859054 4.0000 12.0107 + 71 4 H 1 4.094892 4.033154 7.335435 1.0000 1.0079 + 72 1 I 53 4.776795 1.123263 12.420744 7.0000 126.9045 + 73 5 C 6 5.028679 6.098764 8.808460 4.0000 12.0107 + 74 4 H 1 6.034019 6.344546 8.459983 1.0000 1.0079 + 75 4 H 1 4.273947 6.406535 8.160551 1.0000 1.0079 + 76 5 C 6 4.755909 6.879330 9.977276 4.0000 12.0107 + 77 4 H 1 3.728146 7.280987 10.042067 1.0000 1.0079 + 78 4 H 1 5.463782 7.792329 10.120797 1.0000 1.0079 + 79 4 H 1 4.836950 2.445137 8.026452 1.0000 1.0079 + 80 1 I 53 7.764078 4.585378 6.542715 7.0000 126.9045 + 81 5 C 6 3.657724 4.072135 9.701463 4.0000 12.0107 + 82 4 H 1 2.838719 4.612881 9.232698 1.0000 1.0079 + 83 4 H 1 3.515847 2.864494 9.713338 1.0000 1.0079 + 84 5 C 6 3.800928 4.639107 10.961659 4.0000 12.0107 + 85 4 H 1 4.058766 3.748798 11.585432 1.0000 1.0079 + 86 4 H 1 2.900317 5.207483 11.263672 1.0000 1.0079 + 87 4 H 1 5.876883 3.885163 7.391837 1.0000 1.0079 + 88 1 I 53 9.009299 8.338199 9.655774 7.0000 126.9045 + 89 2 Rb 37 16.545987 9.134739 12.845369 9.0000 85.4678 + 90 3 N 7 13.451226 5.875491 10.389124 5.0000 14.0067 + 91 4 H 1 14.168431 6.494068 10.825366 1.0000 1.0079 + 92 3 N 7 11.699549 4.364890 9.323947 5.0000 14.0067 + 93 5 C 6 12.749432 3.347655 9.847307 4.0000 12.0107 + 94 4 H 1 12.264805 2.714973 10.568654 1.0000 1.0079 + 95 4 H 1 13.084362 2.599699 9.155904 1.0000 1.0079 + 96 5 C 6 13.926030 4.296828 10.273998 4.0000 12.0107 + 97 4 H 1 14.762418 4.320597 9.643126 1.0000 1.0079 + 98 4 H 1 14.270093 3.930039 11.142350 1.0000 1.0079 + 99 5 C 6 10.663884 3.471894 8.694108 4.0000 12.0107 + 100 4 H 1 9.968155 4.132703 8.310654 1.0000 1.0079 + 101 1 I 53 12.154245 1.123263 12.420744 7.0000 126.9045 + 102 5 C 6 12.386450 5.457666 8.474954 4.0000 12.0107 + 103 4 H 1 12.993452 4.805233 7.867443 1.0000 1.0079 + 104 4 H 1 11.609397 6.054337 7.994831 1.0000 1.0079 + 105 5 C 6 13.237296 6.549481 9.180297 4.0000 12.0107 + 106 4 H 1 12.734161 7.611607 9.305491 1.0000 1.0079 + 107 4 H 1 14.224986 6.736956 8.776709 1.0000 1.0079 + 108 4 H 1 10.161451 2.719080 9.326270 1.0000 1.0079 + 109 1 I 53 15.141528 4.585378 6.542715 7.0000 126.9045 + 110 5 C 6 11.054308 5.230508 10.313234 4.0000 12.0107 + 111 4 H 1 10.442375 6.093543 9.901515 1.0000 1.0079 + 112 4 H 1 10.424612 4.457669 10.832722 1.0000 1.0079 + 113 5 C 6 12.155861 5.888047 11.084013 4.0000 12.0107 + 114 4 H 1 12.311146 5.223434 11.886800 1.0000 1.0079 + 115 4 H 1 11.957014 7.044208 11.307941 1.0000 1.0079 + 116 4 H 1 11.154103 2.832198 8.005156 1.0000 1.0079 + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 15 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-05 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.000000 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-05 + max_scf 20 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -50 49 Points: 100 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.3645E-02 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 160000.0 160020 159840 + PW_GRID| G-Rays 888.9 889 888 + PW_GRID| Real Space Points 160000.0 160000 160000 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1687E-01 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 34560.0 35100 34128 + PW_GRID| G-Rays 320.0 325 316 + PW_GRID| Real Space Points 34560.0 34560 34560 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -27 26 Points: 54 + PW_GRID| Volume element (a.u.^3) 0.8999E-01 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 6540 6420 + PW_GRID| G-Rays 108.0 109 107 + PW_GRID| Real Space Points 6480.0 7776 5832 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 18 processors + PW_GRID| Real space group dimensions 18 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4556 Volume (a.u.^3) 10496.7353 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1280.0 1404 1152 + PW_GRID| G-Rays 35.6 39 32 + PW_GRID| Real Space Points 1280.0 1280 1280 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -50 49 Points: 100 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 32 + RS_GRID| Real space distribution over 3 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 32 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 94.0 94 94 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 117.3 118 117 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -27 26 Points: 54 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + MD_PAR| Molecular dynamics protocol (MD input parameters) + MD_PAR| Ensemble type NVT + MD_PAR| Number of time steps 3 + MD_PAR| Time step [fs] 1.000000 + MD_PAR| Temperature [K] 800.000000 + MD_PAR| Temperature tolerance [K] 0.000000 + MD_PAR| Print MD information every 1 step(s) + MD_PAR| File type Print frequency [steps] File names + MD_PAR| Coordinates 1 cp2k-pos-1.xyz + MD_PAR| Velocities 0 cp2k-vel-1.xyz + MD_PAR| Energies 1 cp2k-1.ener + MD_PAR| Dump 1 cp2k-1.restart + + ROT| Rotational analysis information + ROT| Principal axes and moments of inertia [a.u.] + ROT| 1 2 3 + ROT| Eigenvalues 3.56991208650E+08 4.44323949052E+08 5.44444155960E+08 + ROT| x 0.980349846496 -0.196501135347 0.017363245170 + ROT| y -0.003778162214 0.069299635496 0.997588735908 + ROT| z 0.197230585776 0.978051565270 -0.067195473856 + ROT| Number of rotovibrational vectors 6 + + DOF| Calculation of degrees of freedom + DOF| Number of atoms 116 + DOF| Number of intramolecular constraints 0 + DOF| Number of intermolecular constraints 0 + DOF| Invariants (translations + rotations) 3 + DOF| Degrees of freedom 345 + + DOF| Restraints information + DOF| Number of intramolecular restraints 0 + DOF| Number of intermolecular restraints 0 + + THERMOSTAT| Thermostat information for PARTICLES + THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling + THERMOSTAT| CSVR time constant [fs] 200.000000 + THERMOSTAT| Initial kinetic energy 0.000000000000E+00 + THERMOSTAT| End of thermostat information for PARTICLES + + *** WARNING in motion/thermostat/barostat_types.F:126 :: A barostat has *** + *** been defined with an MD ensemble which does not support barostat! Its *** + *** definition will be ignored! *** + + + MD_VEL| Velocities initialization + MD_VEL| Initial temperature [K] 800.000000 + MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: I + + Electronic structure + Total number of core electrons 46.00 + Total number of valence electrons 7.00 + Total number of electrons 53.00 + Multiplicity not specified + S [ 2.00 2.00 2.00 2.00] 2.00 + P [ 6.00 6.00 6.00] 5.00 + D [ 10.00 10.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.599523 -11.164057164711 + 2 0.298319 -11.261731112738 + 3 0.574035E-02 -11.285207750878 + 4 0.213047E-01 -11.285088649594 + 5 0.503516E-02 -11.285209895964 + 6 0.378699E-02 -11.285213000175 + 7 0.211745E-05 -11.285217040406 + 8 0.233773E-06 -11.285217040407 + + Energy components [Hartree] Total Energy :: -11.285217040407 + Band Energy :: -2.419961106938 + Kinetic Energy :: 3.273267224604 + Potential Energy :: -14.558484265011 + Virial (-V/T) :: 4.447691943872 + Core Energy :: -18.661808374058 + XC Energy :: -2.141850400045 + Coulomb Energy :: 9.518441733696 + Total Pseudopotential Energy :: -22.013519462583 + Local Pseudopotential Energy :: -22.642239928683 + Nonlocal Pseudopotential Energy :: 0.628720466100 + Confinement :: 0.784438639214 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.614669 -16.726007 + + 1 1 5.000 -0.238124 -6.479695 + + + Total Electron Density at R=0: 0.000663 + + Guess for atomic kind: Rb + + Electronic structure + Total number of core electrons 28.00 + Total number of valence electrons 9.00 + Total number of electrons 37.00 + Multiplicity not specified + S [ 2.00 2.00 2.00] 2.00 1.00 + P [ 6.00 6.00] 6.00 + D [ 10.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.218635 -23.916035949591 + 2 0.641362E-01 -23.936850553851 + 3 0.754310E-03 -23.938151775332 + 4 0.785383E-04 -23.938152140300 + 5 0.406436E-05 -23.938152144592 + 6 0.234326E-05 -23.938152144605 + 7 0.300852E-07 -23.938152144611 + + Energy components [Hartree] Total Energy :: -23.938152144611 + Band Energy :: -5.745556155780 + Kinetic Energy :: 7.492866156545 + Potential Energy :: -31.431018301156 + Virial (-V/T) :: 4.194792439166 + Core Energy :: -39.650686065752 + XC Energy :: -3.585794498554 + Coulomb Energy :: 19.298328419696 + Total Pseudopotential Energy :: -47.183030609233 + Local Pseudopotential Energy :: -49.094620539982 + Nonlocal Pseudopotential Energy :: 1.911589930750 + Confinement :: 0.394783869353 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -1.148865 -31.262218 + 2 0 1.000 -0.058852 -1.601456 + + 1 1 6.000 -0.564829 -15.369774 + + + Total Electron Density at R=0: 0.000098 + + Guess for atomic kind: N + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 5.00 + Total number of electrons 7.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 3.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.286634 -9.511206244233 + 2 0.226136 -9.521008071593 + 3 0.334941E-02 -9.546227953912 + 4 0.319255E-03 -9.546232857587 + 5 0.231075E-05 -9.546232901719 + 6 0.107038E-05 -9.546232901721 + 7 0.383398E-08 -9.546232901721 + + Energy components [Hartree] Total Energy :: -9.546232901721 + Band Energy :: -2.058537546162 + Kinetic Energy :: 6.757650655055 + Potential Energy :: -16.303883556777 + Virial (-V/T) :: 2.412655579433 + Core Energy :: -15.539824007853 + XC Energy :: -2.162245692268 + Coulomb Energy :: 8.155836798400 + Total Pseudopotential Energy :: -22.334860094811 + Local Pseudopotential Energy :: -23.272667011764 + Nonlocal Pseudopotential Energy :: 0.937806916952 + Confinement :: 0.373854319030 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.664192 -18.073575 + + 1 1 3.000 -0.243385 -6.622835 + + + Total Electron Density at R=0: 0.000041 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.106529 -5.270272483724 + 2 0.700070E-01 -5.275253796046 + 3 0.257977E-03 -5.278907327451 + 4 0.489006E-04 -5.278907347137 + 5 0.128506E-06 -5.278907348859 + + Energy components [Hartree] Total Energy :: -5.278907348859 + Band Energy :: -1.297504853112 + Kinetic Energy :: 3.437573111169 + Potential Energy :: -8.716480460029 + Virial (-V/T) :: 2.535649476576 + Core Energy :: -8.301868323195 + XC Energy :: -1.382083082551 + Coulomb Energy :: 4.405044056886 + Total Pseudopotential Energy :: -11.773288188248 + Local Pseudopotential Energy :: -12.379139771298 + Nonlocal Pseudopotential Energy :: 0.605851583050 + Confinement :: 0.338467538844 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.478379 -13.017346 + + 1 1 2.000 -0.170374 -4.636105 + + + Total Electron Density at R=0: 0.000341 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 336 336.181 0.999 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.02023691 -483.7184526879 -4.84E+02 + 2 OT DIIS 0.15E+00 3.3 0.01352372 -492.9037203514 -9.19E+00 + 3 OT DIIS 0.15E+00 3.3 0.01057170 -498.7210211150 -5.82E+00 + 4 OT DIIS 0.15E+00 3.3 0.00803631 -502.4733279256 -3.75E+00 + 5 OT DIIS 0.15E+00 3.3 0.00574009 -505.8074781528 -3.33E+00 + 6 OT DIIS 0.15E+00 3.3 0.00424830 -507.8414032369 -2.03E+00 + 7 OT DIIS 0.15E+00 3.3 0.00305491 -509.2005234022 -1.36E+00 + 8 OT DIIS 0.15E+00 3.3 0.00227800 -509.9400807110 -7.40E-01 + 9 OT DIIS 0.15E+00 3.3 0.00174821 -510.3981369019 -4.58E-01 + 10 OT DIIS 0.15E+00 3.3 0.00134647 -510.6858417772 -2.88E-01 + 11 OT DIIS 0.15E+00 3.3 0.00116051 -510.8448582417 -1.59E-01 + 12 OT DIIS 0.15E+00 3.3 0.00094705 -510.9655767871 -1.21E-01 + 13 OT DIIS 0.15E+00 3.3 0.00085444 -511.0508338520 -8.53E-02 + 14 OT DIIS 0.15E+00 3.3 0.00073610 -511.1197096155 -6.89E-02 + 15 OT DIIS 0.15E+00 3.3 0.00068385 -511.1809504535 -6.12E-02 + + Leaving inner SCF loop after reaching 15 steps. + + + Electronic density on regular grids: -335.9999999901 0.0000000099 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000277 + Total charge density g-space grids: -0.0000000277 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.76341051726342 + Hartree energy: 456.49794676155670 + Exchange-correlation energy: -136.51280653574815 + Dispersion energy: -0.74830998844392 + + Total energy: -511.18095045352038 + + outer SCF iter = 1 RMS gradient = 0.68E-03 energy = -511.1809504535 + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 6.6 0.00118303 -511.2185961135 -3.76E-02 + 2 OT DIIS 0.15E+00 3.3 0.00108376 -511.2569509180 -3.84E-02 + 3 OT DIIS 0.15E+00 3.3 0.00093792 -511.3330751355 -7.61E-02 + 4 OT DIIS 0.15E+00 3.3 0.00076008 -511.4079753958 -7.49E-02 + 5 OT DIIS 0.15E+00 3.3 0.00048619 -511.4742538369 -6.63E-02 + 6 OT DIIS 0.15E+00 3.3 0.00035356 -511.4940891573 -1.98E-02 + 7 OT DIIS 0.15E+00 3.3 0.00024915 -511.5074930542 -1.34E-02 + 8 OT DIIS 0.15E+00 3.3 0.00018938 -511.5137629341 -6.27E-03 + 9 OT DIIS 0.15E+00 3.3 0.00014429 -511.5176804593 -3.92E-03 + 10 OT DIIS 0.15E+00 3.3 0.00011001 -511.5199928467 -2.31E-03 + 11 OT DIIS 0.15E+00 3.3 0.00007966 -511.5216132775 -1.62E-03 + 12 OT DIIS 0.15E+00 3.3 0.00006079 -511.5223198832 -7.07E-04 + 13 OT DIIS 0.15E+00 3.3 0.00004837 -511.5227070990 -3.87E-04 + 14 OT DIIS 0.15E+00 3.3 0.00003727 -511.5229833794 -2.76E-04 + 15 OT DIIS 0.15E+00 3.3 0.00002925 -511.5231445429 -1.61E-04 + + Leaving inner SCF loop after reaching 15 steps. + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.58872224836585 + Hartree energy: 456.40237829854402 + Exchange-correlation energy: -136.58474389326565 + Dispersion energy: -0.74830998844392 + + Total energy: -511.52314454294810 + + outer SCF iter = 2 RMS gradient = 0.29E-04 energy = -511.5231445429 + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 6.7 0.00002589 -511.5232511908 -1.07E-04 + 2 OT DIIS 0.15E+00 3.3 0.00002347 -511.5232694527 -1.83E-05 + 3 OT DIIS 0.15E+00 3.3 0.00001953 -511.5233074133 -3.80E-05 + 4 OT DIIS 0.15E+00 3.3 0.00001543 -511.5233494806 -4.21E-05 + 5 OT DIIS 0.15E+00 3.3 0.00001128 -511.5233880074 -3.85E-05 + 6 OT DIIS 0.15E+00 3.3 0.00000841 -511.5234079752 -2.00E-05 + + *** SCF run converged in 6 steps *** + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00183095422221 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 314.58873698281815 + Hartree energy: 456.40225057199541 + Exchange-correlation energy: -136.58489433346278 + Dispersion energy: -0.74830998844392 + + Total energy: -511.52340797524164 + + outer SCF iter = 3 RMS gradient = 0.84E-05 energy = -511.5234079752 + outer SCF loop converged in 3 iterations or 36 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.496754 -0.496754 + 2 Rb 2 8.651827 0.348173 + 3 N 3 4.831614 0.168386 + 4 H 4 0.835284 0.164716 + 5 N 3 4.845939 0.154061 + 6 C 5 3.982936 0.017064 + 7 H 4 0.898300 0.101700 + 8 H 4 0.942380 0.057620 + 9 C 5 3.996024 0.003976 + 10 H 4 0.930616 0.069384 + 11 H 4 0.937852 0.062148 + 12 C 5 4.129866 -0.129866 + 13 H 4 0.914962 0.085038 + 14 I 1 7.579319 -0.579319 + 15 C 5 4.001285 -0.001285 + 16 H 4 0.951757 0.048243 + 17 H 4 0.911626 0.088374 + 18 C 5 4.025623 -0.025623 + 19 H 4 0.900679 0.099321 + 20 H 4 0.906733 0.093267 + 21 H 4 0.887053 0.112947 + 22 I 1 7.635675 -0.635675 + 23 C 5 4.057396 -0.057396 + 24 H 4 0.890399 0.109601 + 25 H 4 0.879593 0.120407 + 26 C 5 4.081184 -0.081184 + 27 H 4 0.912536 0.087464 + 28 H 4 0.897888 0.102112 + 29 H 4 0.963126 0.036874 + 30 I 1 7.512563 -0.512563 + 31 Rb 2 8.815068 0.184932 + 32 N 3 4.788400 0.211600 + 33 H 4 0.794249 0.205751 + 34 N 3 4.681120 0.318880 + 35 C 5 4.016212 -0.016212 + 36 H 4 0.970401 0.029599 + 37 H 4 0.976310 0.023690 + 38 C 5 4.003242 -0.003242 + 39 H 4 0.967062 0.032938 + 40 H 4 0.917083 0.082917 + 41 C 5 4.015004 -0.015004 + 42 H 4 0.956032 0.043968 + 43 I 1 7.506869 -0.506869 + 44 C 5 4.074701 -0.074701 + 45 H 4 1.004528 -0.004528 + 46 H 4 0.896257 0.103743 + 47 C 5 4.056832 -0.056832 + 48 H 4 0.912930 0.087070 + 49 H 4 0.943312 0.056688 + 50 H 4 1.043616 -0.043616 + 51 I 1 7.479417 -0.479417 + 52 C 5 4.025046 -0.025046 + 53 H 4 0.907261 0.092739 + 54 H 4 0.948976 0.051024 + 55 C 5 3.924746 0.075254 + 56 H 4 0.952461 0.047539 + 57 H 4 1.037573 -0.037573 + 58 H 4 0.963164 0.036836 + 59 I 1 7.485076 -0.485076 + 60 Rb 2 8.672345 0.327655 + 61 N 3 4.846675 0.153325 + 62 H 4 0.876399 0.123601 + 63 N 3 4.894621 0.105379 + 64 C 5 3.937853 0.062147 + 65 H 4 0.880166 0.119834 + 66 H 4 0.995630 0.004370 + 67 C 5 4.076450 -0.076450 + 68 H 4 0.884177 0.115823 + 69 H 4 0.946535 0.053465 + 70 C 5 4.198871 -0.198871 + 71 H 4 0.939536 0.060464 + 72 I 1 7.587839 -0.587839 + 73 C 5 3.958728 0.041272 + 74 H 4 0.908744 0.091256 + 75 H 4 0.934290 0.065710 + 76 C 5 4.041265 -0.041265 + 77 H 4 0.940230 0.059770 + 78 H 4 0.883648 0.116352 + 79 H 4 0.891137 0.108863 + 80 I 1 7.609701 -0.609701 + 81 C 5 4.040688 -0.040688 + 82 H 4 0.908810 0.091190 + 83 H 4 0.859287 0.140713 + 84 C 5 4.041666 -0.041666 + 85 H 4 0.912625 0.087375 + 86 H 4 0.905142 0.094858 + 87 H 4 0.981736 0.018264 + 88 I 1 7.511418 -0.511418 + 89 Rb 2 8.695129 0.304871 + 90 N 3 4.810002 0.189998 + 91 H 4 0.836013 0.163987 + 92 N 3 4.862530 0.137470 + 93 C 5 3.956664 0.043336 + 94 H 4 0.947890 0.052110 + 95 H 4 0.911143 0.088857 + 96 C 5 3.959624 0.040376 + 97 H 4 0.936188 0.063812 + 98 H 4 0.950260 0.049740 + 99 C 5 4.089360 -0.089360 + 100 H 4 0.950814 0.049186 + 101 I 1 7.571688 -0.571688 + 102 C 5 4.040038 -0.040038 + 103 H 4 0.937624 0.062376 + 104 H 4 0.912935 0.087065 + 105 C 5 4.068844 -0.068844 + 106 H 4 0.871607 0.128393 + 107 H 4 0.917480 0.082520 + 108 H 4 0.915958 0.084042 + 109 I 1 7.645210 -0.645210 + 110 C 5 4.034942 -0.034942 + 111 H 4 0.908246 0.091754 + 112 H 4 0.901364 0.098636 + 113 C 5 4.093340 -0.093340 + 114 H 4 0.927047 0.072953 + 115 H 4 0.890505 0.109495 + 116 H 4 0.939607 0.060393 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.027 -0.027 + 2 Rb 2 9.000 11.479 -2.479 + 3 N 3 5.000 5.307 -0.307 + 4 H 4 1.000 0.450 0.550 + 5 N 3 5.000 5.139 -0.139 + 6 C 5 4.000 4.414 -0.414 + 7 H 4 1.000 0.523 0.477 + 8 H 4 1.000 0.541 0.459 + 9 C 5 4.000 4.389 -0.389 + 10 H 4 1.000 0.533 0.467 + 11 H 4 1.000 0.525 0.475 + 12 C 5 4.000 4.728 -0.728 + 13 H 4 1.000 0.541 0.459 + 14 I 1 7.000 7.441 -0.441 + 15 C 5 4.000 4.430 -0.430 + 16 H 4 1.000 0.548 0.452 + 17 H 4 1.000 0.522 0.478 + 18 C 5 4.000 4.387 -0.387 + 19 H 4 1.000 0.522 0.478 + 20 H 4 1.000 0.513 0.487 + 21 H 4 1.000 0.507 0.493 + 22 I 1 7.000 7.913 -0.913 + 23 C 5 4.000 4.416 -0.416 + 24 H 4 1.000 0.530 0.470 + 25 H 4 1.000 0.521 0.479 + 26 C 5 4.000 4.445 -0.445 + 27 H 4 1.000 0.545 0.455 + 28 H 4 1.000 0.527 0.473 + 29 H 4 1.000 0.551 0.449 + 30 I 1 7.000 6.998 0.002 + 31 Rb 2 9.000 11.828 -2.828 + 32 N 3 5.000 5.310 -0.310 + 33 H 4 1.000 0.436 0.564 + 34 N 3 5.000 5.118 -0.118 + 35 C 5 4.000 4.336 -0.336 + 36 H 4 1.000 0.550 0.450 + 37 H 4 1.000 0.499 0.501 + 38 C 5 4.000 4.307 -0.307 + 39 H 4 1.000 0.530 0.470 + 40 H 4 1.000 0.515 0.485 + 41 C 5 4.000 4.573 -0.573 + 42 H 4 1.000 0.550 0.450 + 43 I 1 7.000 7.329 -0.329 + 44 C 5 4.000 4.408 -0.408 + 45 H 4 1.000 0.511 0.489 + 46 H 4 1.000 0.547 0.453 + 47 C 5 4.000 4.385 -0.385 + 48 H 4 1.000 0.532 0.468 + 49 H 4 1.000 0.543 0.457 + 50 H 4 1.000 0.580 0.420 + 51 I 1 7.000 8.241 -1.241 + 52 C 5 4.000 4.471 -0.471 + 53 H 4 1.000 0.539 0.461 + 54 H 4 1.000 0.560 0.440 + 55 C 5 4.000 4.346 -0.346 + 56 H 4 1.000 0.544 0.456 + 57 H 4 1.000 0.626 0.374 + 58 H 4 1.000 0.542 0.458 + 59 I 1 7.000 7.010 -0.010 + 60 Rb 2 9.000 11.583 -2.583 + 61 N 3 5.000 5.343 -0.343 + 62 H 4 1.000 0.483 0.517 + 63 N 3 5.000 5.120 -0.120 + 64 C 5 4.000 4.406 -0.406 + 65 H 4 1.000 0.517 0.483 + 66 H 4 1.000 0.577 0.423 + 67 C 5 4.000 4.350 -0.350 + 68 H 4 1.000 0.519 0.481 + 69 H 4 1.000 0.526 0.474 + 70 C 5 4.000 4.702 -0.702 + 71 H 4 1.000 0.561 0.439 + 72 I 1 7.000 7.507 -0.507 + 73 C 5 4.000 4.402 -0.402 + 74 H 4 1.000 0.523 0.477 + 75 H 4 1.000 0.537 0.463 + 76 C 5 4.000 4.370 -0.370 + 77 H 4 1.000 0.505 0.495 + 78 H 4 1.000 0.507 0.493 + 79 H 4 1.000 0.501 0.499 + 80 I 1 7.000 7.957 -0.957 + 81 C 5 4.000 4.470 -0.470 + 82 H 4 1.000 0.549 0.451 + 83 H 4 1.000 0.521 0.479 + 84 C 5 4.000 4.429 -0.429 + 85 H 4 1.000 0.521 0.479 + 86 H 4 1.000 0.538 0.462 + 87 H 4 1.000 0.510 0.490 + 88 I 1 7.000 6.964 0.036 + 89 Rb 2 9.000 11.525 -2.525 + 90 N 3 5.000 5.314 -0.314 + 91 H 4 1.000 0.455 0.545 + 92 N 3 5.000 5.128 -0.128 + 93 C 5 4.000 4.403 -0.403 + 94 H 4 1.000 0.514 0.486 + 95 H 4 1.000 0.526 0.474 + 96 C 5 4.000 4.413 -0.413 + 97 H 4 1.000 0.542 0.458 + 98 H 4 1.000 0.537 0.463 + 99 C 5 4.000 4.732 -0.732 + 100 H 4 1.000 0.540 0.460 + 101 I 1 7.000 7.473 -0.473 + 102 C 5 4.000 4.426 -0.426 + 103 H 4 1.000 0.523 0.477 + 104 H 4 1.000 0.538 0.462 + 105 C 5 4.000 4.354 -0.354 + 106 H 4 1.000 0.526 0.474 + 107 H 4 1.000 0.513 0.487 + 108 H 4 1.000 0.522 0.478 + 109 I 1 7.000 7.831 -0.831 + 110 C 5 4.000 4.422 -0.422 + 111 H 4 1.000 0.512 0.488 + 112 H 4 1.000 0.535 0.465 + 113 C 5 4.000 4.422 -0.422 + 114 H 4 1.000 0.560 0.440 + 115 H 4 1.000 0.498 0.502 + 116 H 4 1.000 0.540 0.460 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.523420184336260 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01422664 -0.00222926 -0.00424989 + 2 2 Rb 0.00207257 0.00391069 0.00225036 + 3 3 N 0.01405038 -0.02366109 0.02478163 + 4 4 H 0.00314042 -0.02046444 0.02369629 + 5 3 N 0.05689635 -0.04023858 -0.04177384 + 6 5 C -0.00030590 0.06476622 0.07495807 + 7 4 H 0.00437405 0.03003235 0.00856992 + 8 4 H 0.01946068 -0.01446851 -0.07292787 + 9 5 C -0.02557392 0.00796035 -0.02146116 + 10 4 H 0.00972312 -0.00842289 -0.02782696 + 11 4 H 0.01557359 0.00412469 0.03835209 + 12 5 C -0.08747513 0.04726948 0.02446309 + 13 4 H -0.00748993 -0.03308278 -0.01557462 + 14 1 I 0.00077196 -0.00409310 -0.00756014 + 15 5 C -0.04403642 0.00595850 -0.01994045 + 16 4 H 0.02775369 -0.00933010 -0.05461030 + 17 4 H -0.00236959 -0.01586817 -0.00661099 + 18 5 C -0.00450378 -0.01721809 -0.01019785 + 19 4 H 0.00565056 -0.02122392 0.00926589 + 20 4 H -0.00670900 -0.01527626 -0.01182592 + 21 4 H 0.01084037 0.04095733 0.01008048 + 22 1 I 0.02218360 0.00121026 0.01949594 + 23 5 C -0.04556694 -0.00864516 0.04625160 + 24 4 H 0.00649037 -0.02489991 -0.00095294 + 25 4 H 0.00829529 0.04755704 0.00904025 + 26 5 C 0.00188512 0.02703007 0.06355514 + 27 4 H 0.00043311 0.02166452 0.00863155 + 28 4 H 0.00062916 -0.03044486 0.00952907 + 29 4 H 0.03004808 -0.01054671 -0.07025493 + 30 1 I -0.00534811 0.00465982 -0.00198062 + 31 2 Rb 0.04006972 0.00175633 0.00223062 + 32 3 N 0.03937021 0.00665810 -0.02967939 + 33 4 H -0.00282870 -0.05706651 0.00082412 + 34 3 N 0.00148943 0.14281735 0.01767133 + 35 5 C -0.04223791 0.04150346 -0.03646101 + 36 4 H 0.01823392 0.00224486 0.11456022 + 37 4 H -0.00059128 0.00651537 0.01878724 + 38 5 C -0.03300787 -0.02891812 0.08518686 + 39 4 H 0.02228760 0.00930289 -0.07269594 + 40 4 H 0.00095668 -0.01907645 0.01892749 + 41 5 C -0.15229736 -0.01760335 -0.28730864 + 42 4 H -0.00094322 -0.02915241 0.00399260 + 43 1 I -0.05148605 -0.01907867 0.02992231 + 44 5 C -0.08920045 0.02169320 -0.06148788 + 45 4 H -0.01197789 -0.00712111 -0.03444879 + 46 4 H 0.00878825 0.03172777 -0.00654524 + 47 5 C -0.00903746 -0.03912116 -0.02211764 + 48 4 H 0.00152792 -0.00123701 -0.00398225 + 49 4 H 0.00500233 -0.00392907 -0.05786451 + 50 4 H 0.13429685 -0.01330762 0.34092838 + 51 1 I 0.09218970 -0.00720511 -0.13983178 + 52 5 C -0.02854764 0.05437719 -0.02054741 + 53 4 H 0.00652380 0.01583446 -0.00174660 + 54 4 H 0.01401111 -0.00901152 0.08557216 + 55 5 C 0.69518635 -0.32091745 0.12448288 + 56 4 H 0.00488189 -0.00185535 0.05019013 + 57 4 H -0.72601577 0.26934074 -0.06915549 + 58 4 H 0.05058708 -0.03728875 -0.05342543 + 59 1 I -0.00925900 -0.00049093 0.00222674 + 60 2 Rb 0.00086396 0.00365886 -0.00209858 + 61 3 N -0.00091148 -0.04567122 0.00232085 + 62 4 H 0.00288222 0.01146058 0.06578808 + 63 3 N -0.00836548 0.00280512 0.00779119 + 64 5 C -0.23200264 -0.03323744 0.16184059 + 65 4 H 0.00620539 0.05075781 0.00044390 + 66 4 H 0.22524804 0.01171034 -0.17167262 + 67 5 C 0.00863080 0.05097701 -0.00087900 + 68 4 H -0.01648426 -0.03723338 0.00134896 + 69 4 H 0.00216323 0.00514486 0.04236074 + 70 5 C -0.01263278 -0.04596956 -0.04318500 + 71 4 H -0.01465635 -0.00943600 -0.02333925 + 72 1 I -0.00122336 0.00046992 0.00332765 + 73 5 C 0.02421749 -0.02584101 -0.04941321 + 74 4 H -0.00136048 -0.01551379 -0.01153727 + 75 4 H -0.01957993 -0.00733780 -0.04474138 + 76 5 C 0.00843523 0.00354452 0.03043742 + 77 4 H 0.00533709 -0.00724995 0.00331711 + 78 4 H -0.01445457 -0.03543130 0.00339698 + 79 4 H 0.00255814 0.05481904 -0.00188176 + 80 1 I 0.02808291 0.01157728 -0.00888164 + 81 5 C -0.00881043 -0.03741519 -0.06003721 + 82 4 H -0.00231395 -0.01066892 -0.02341413 + 83 4 H 0.00440592 0.05561550 -0.00268393 + 84 5 C -0.00258774 0.04549302 0.10019801 + 85 4 H 0.00650718 0.02638410 0.01901967 + 86 4 H 0.00425805 -0.01237103 0.00972750 + 87 4 H -0.00368266 -0.01009694 -0.01587081 + 88 1 I -0.00045880 -0.00236676 -0.00212027 + 89 2 Rb -0.00143553 0.00473173 0.00219071 + 90 3 N 0.01826491 -0.02914425 0.05376792 + 91 4 H 0.00012538 -0.01762058 0.02287418 + 92 3 N 0.00752429 -0.00913466 -0.01155077 + 93 5 C 0.01139882 0.06836859 0.00387449 + 94 4 H -0.00230781 0.00818744 0.02370774 + 95 4 H 0.00315232 0.00344939 -0.02861870 + 96 5 C -0.04346368 0.02436556 -0.03675745 + 97 4 H 0.01752066 0.00027558 -0.03260094 + 98 4 H 0.02205307 -0.00672798 0.07639144 + 99 5 C 0.01621361 -0.00365566 0.00555726 + 100 4 H -0.03365350 0.01806648 -0.02634509 + 101 1 I -0.00038453 -0.00487379 0.01361396 + 102 5 C -0.01207850 0.00057214 -0.04838270 + 103 4 H 0.00808265 0.01293343 -0.02303355 + 104 4 H -0.00502683 -0.01527002 -0.01391577 + 105 5 C -0.02620800 0.00432891 -0.04143658 + 106 4 H 0.01316662 -0.04263115 0.00050521 + 107 4 H 0.00041968 -0.00316929 -0.02067586 + 108 4 H 0.00723605 0.01421895 0.01745439 + 109 1 I 0.01308286 -0.00353684 0.00091757 + 110 5 C -0.02607618 -0.01316810 0.01537716 + 111 4 H 0.00196530 -0.02885002 -0.00775528 + 112 4 H 0.00519847 0.03078398 0.01407938 + 113 5 C -0.00522303 0.04009087 0.03858900 + 114 4 H 0.00419181 0.00128941 0.03953247 + 115 4 H 0.00319326 -0.04983690 0.00233028 + 116 4 H 0.00966599 -0.00413082 -0.02796852 + SUM OF ATOMIC FORCES -0.00003846 -0.00313132 0.00466257 0.00561660 + + MD_INI| MD initialization + MD_INI| Potential energy [hartree] -0.511523420184E+03 + MD_INI| Kinetic energy [hartree] 0.437020517374E+00 + MD_INI| Temperature [K] 800.000000 + MD_INI| Pressure [bar] 6.775054687525E+04 + MD_INI| Cell volume [bohr^3] 1.049673529197E+04 + MD_INI| Cell volume [ang^3] 1.555455670244E+03 + MD_INI| Cell lengths [bohr] 2.78827201E+01 1.54957543E+01 2.45664397E+01 + MD_INI| Cell lengths [ang] 1.47549000E+01 8.20000000E+00 1.30000000E+01 + MD_INI| Cell angles [deg] 8.49390000E+01 8.49300000E+01 8.49300000E+01 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00082037 -511.7348949124 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00049077 -511.7502150746 -1.53E-02 + 3 OT DIIS 0.15E+00 3.3 0.00019055 -511.7594398032 -9.22E-03 + 4 OT DIIS 0.15E+00 3.3 0.00010844 -511.7612197727 -1.78E-03 + 5 OT DIIS 0.15E+00 3.3 0.00006846 -511.7618967144 -6.77E-04 + 6 OT DIIS 0.15E+00 3.3 0.00003734 -511.7622497556 -3.53E-04 + 7 OT DIIS 0.15E+00 3.3 0.00002516 -511.7623439902 -9.42E-05 + 8 OT DIIS 0.15E+00 3.3 0.00001705 -511.7623892150 -4.52E-05 + 9 OT DIIS 0.15E+00 3.3 0.00001174 -511.7624117204 -2.25E-05 + 10 OT DIIS 0.15E+00 3.3 0.00000821 -511.7624229820 -1.13E-05 + + *** SCF run converged in 10 steps *** + + + Electronic density on regular grids: -335.9999999902 0.0000000098 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00012078506100 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 313.70683020602905 + Hartree energy: 456.81589041456368 + Exchange-correlation energy: -136.35405632304398 + Dispersion energy: -0.74818590219785 + + Total energy: -511.76242298195882 + + outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -511.7624229820 + outer SCF loop converged in 1 iterations or 10 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.498999 -0.498999 + 2 Rb 2 8.647315 0.352685 + 3 N 3 4.847645 0.152355 + 4 H 4 0.823769 0.176231 + 5 N 3 4.852018 0.147982 + 6 C 5 4.005918 -0.005918 + 7 H 4 0.892746 0.107254 + 8 H 4 0.925949 0.074051 + 9 C 5 4.006876 -0.006876 + 10 H 4 0.918853 0.081147 + 11 H 4 0.943569 0.056431 + 12 C 5 4.135982 -0.135982 + 13 H 4 0.910155 0.089845 + 14 I 1 7.578796 -0.578796 + 15 C 5 4.000551 -0.000551 + 16 H 4 0.937804 0.062196 + 17 H 4 0.921412 0.078588 + 18 C 5 4.010807 -0.010807 + 19 H 4 0.908176 0.091824 + 20 H 4 0.909644 0.090356 + 21 H 4 0.883205 0.116795 + 22 I 1 7.630657 -0.630657 + 23 C 5 4.078010 -0.078010 + 24 H 4 0.872325 0.127675 + 25 H 4 0.886341 0.113659 + 26 C 5 4.081725 -0.081725 + 27 H 4 0.899748 0.100252 + 28 H 4 0.901597 0.098403 + 29 H 4 0.965131 0.034869 + 30 I 1 7.508866 -0.508866 + 31 Rb 2 8.810339 0.189661 + 32 N 3 4.788632 0.211368 + 33 H 4 0.792909 0.207091 + 34 N 3 4.700399 0.299601 + 35 C 5 3.993040 0.006960 + 36 H 4 0.962379 0.037621 + 37 H 4 1.000866 -0.000866 + 38 C 5 4.004274 -0.004274 + 39 H 4 0.959675 0.040325 + 40 H 4 0.925923 0.074077 + 41 C 5 4.075840 -0.075840 + 42 H 4 0.939918 0.060082 + 43 I 1 7.500050 -0.500050 + 44 C 5 4.076197 -0.076197 + 45 H 4 1.000153 -0.000153 + 46 H 4 0.892418 0.107582 + 47 C 5 4.039970 -0.039970 + 48 H 4 0.917157 0.082843 + 49 H 4 0.946341 0.053659 + 50 H 4 1.005964 -0.005964 + 51 I 1 7.492469 -0.492469 + 52 C 5 4.002297 -0.002297 + 53 H 4 0.921725 0.078275 + 54 H 4 0.946082 0.053918 + 55 C 5 3.976849 0.023151 + 56 H 4 0.947989 0.052011 + 57 H 4 1.015454 -0.015454 + 58 H 4 0.947195 0.052805 + 59 I 1 7.484549 -0.484549 + 60 Rb 2 8.673834 0.326166 + 61 N 3 4.836615 0.163385 + 62 H 4 0.877431 0.122569 + 63 N 3 4.910232 0.089768 + 64 C 5 3.933676 0.066324 + 65 H 4 0.895817 0.104183 + 66 H 4 0.977142 0.022858 + 67 C 5 4.096627 -0.096627 + 68 H 4 0.876326 0.123674 + 69 H 4 0.944547 0.055453 + 70 C 5 4.176670 -0.176670 + 71 H 4 0.951738 0.048262 + 72 I 1 7.589959 -0.589959 + 73 C 5 3.979522 0.020478 + 74 H 4 0.905974 0.094026 + 75 H 4 0.918766 0.081234 + 76 C 5 4.042313 -0.042313 + 77 H 4 0.936399 0.063601 + 78 H 4 0.884302 0.115698 + 79 H 4 0.894982 0.105018 + 80 I 1 7.603898 -0.603898 + 81 C 5 4.076591 -0.076591 + 82 H 4 0.888199 0.111801 + 83 H 4 0.845482 0.154518 + 84 C 5 4.041606 -0.041606 + 85 H 4 0.912249 0.087751 + 86 H 4 0.901408 0.098592 + 87 H 4 0.985751 0.014249 + 88 I 1 7.513586 -0.513586 + 89 Rb 2 8.693957 0.306043 + 90 N 3 4.805789 0.194211 + 91 H 4 0.845963 0.154037 + 92 N 3 4.858802 0.141198 + 93 C 5 3.934642 0.065358 + 94 H 4 0.950656 0.049344 + 95 H 4 0.927349 0.072651 + 96 C 5 3.982528 0.017472 + 97 H 4 0.919626 0.080374 + 98 H 4 0.949438 0.050562 + 99 C 5 4.107386 -0.107386 + 100 H 4 0.953150 0.046850 + 101 I 1 7.576263 -0.576263 + 102 C 5 4.047688 -0.047688 + 103 H 4 0.932332 0.067668 + 104 H 4 0.914177 0.085823 + 105 C 5 4.067433 -0.067433 + 106 H 4 0.863367 0.136633 + 107 H 4 0.923602 0.076398 + 108 H 4 0.913640 0.086360 + 109 I 1 7.639225 -0.639225 + 110 C 5 4.004908 -0.004908 + 111 H 4 0.919219 0.080781 + 112 H 4 0.916570 0.083430 + 113 C 5 4.108097 -0.108097 + 114 H 4 0.915189 0.084811 + 115 H 4 0.883557 0.116443 + 116 H 4 0.922164 0.077836 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.031 -0.031 + 2 Rb 2 9.000 11.489 -2.489 + 3 N 3 5.000 5.307 -0.307 + 4 H 4 1.000 0.444 0.556 + 5 N 3 5.000 5.140 -0.140 + 6 C 5 4.000 4.407 -0.407 + 7 H 4 1.000 0.520 0.480 + 8 H 4 1.000 0.534 0.466 + 9 C 5 4.000 4.389 -0.389 + 10 H 4 1.000 0.528 0.472 + 11 H 4 1.000 0.529 0.471 + 12 C 5 4.000 4.730 -0.730 + 13 H 4 1.000 0.539 0.461 + 14 I 1 7.000 7.446 -0.446 + 15 C 5 4.000 4.424 -0.424 + 16 H 4 1.000 0.539 0.461 + 17 H 4 1.000 0.527 0.473 + 18 C 5 4.000 4.387 -0.387 + 19 H 4 1.000 0.525 0.475 + 20 H 4 1.000 0.515 0.485 + 21 H 4 1.000 0.507 0.493 + 22 I 1 7.000 7.930 -0.930 + 23 C 5 4.000 4.423 -0.423 + 24 H 4 1.000 0.524 0.476 + 25 H 4 1.000 0.525 0.475 + 26 C 5 4.000 4.438 -0.438 + 27 H 4 1.000 0.540 0.460 + 28 H 4 1.000 0.527 0.473 + 29 H 4 1.000 0.552 0.448 + 30 I 1 7.000 7.026 -0.026 + 31 Rb 2 9.000 11.835 -2.835 + 32 N 3 5.000 5.310 -0.310 + 33 H 4 1.000 0.437 0.563 + 34 N 3 5.000 5.115 -0.115 + 35 C 5 4.000 4.331 -0.331 + 36 H 4 1.000 0.545 0.455 + 37 H 4 1.000 0.510 0.490 + 38 C 5 4.000 4.310 -0.310 + 39 H 4 1.000 0.524 0.476 + 40 H 4 1.000 0.522 0.478 + 41 C 5 4.000 4.577 -0.577 + 42 H 4 1.000 0.546 0.454 + 43 I 1 7.000 7.356 -0.356 + 44 C 5 4.000 4.405 -0.405 + 45 H 4 1.000 0.518 0.482 + 46 H 4 1.000 0.546 0.454 + 47 C 5 4.000 4.386 -0.386 + 48 H 4 1.000 0.533 0.467 + 49 H 4 1.000 0.543 0.457 + 50 H 4 1.000 0.540 0.460 + 51 I 1 7.000 8.237 -1.237 + 52 C 5 4.000 4.477 -0.477 + 53 H 4 1.000 0.543 0.457 + 54 H 4 1.000 0.557 0.443 + 55 C 5 4.000 4.362 -0.362 + 56 H 4 1.000 0.548 0.452 + 57 H 4 1.000 0.565 0.435 + 58 H 4 1.000 0.535 0.465 + 59 I 1 7.000 7.010 -0.010 + 60 Rb 2 9.000 11.595 -2.595 + 61 N 3 5.000 5.338 -0.338 + 62 H 4 1.000 0.485 0.515 + 63 N 3 5.000 5.127 -0.127 + 64 C 5 4.000 4.410 -0.410 + 65 H 4 1.000 0.524 0.476 + 66 H 4 1.000 0.562 0.438 + 67 C 5 4.000 4.352 -0.352 + 68 H 4 1.000 0.513 0.487 + 69 H 4 1.000 0.524 0.476 + 70 C 5 4.000 4.704 -0.704 + 71 H 4 1.000 0.565 0.435 + 72 I 1 7.000 7.498 -0.498 + 73 C 5 4.000 4.402 -0.402 + 74 H 4 1.000 0.521 0.479 + 75 H 4 1.000 0.532 0.468 + 76 C 5 4.000 4.364 -0.364 + 77 H 4 1.000 0.505 0.495 + 78 H 4 1.000 0.509 0.491 + 79 H 4 1.000 0.500 0.500 + 80 I 1 7.000 7.970 -0.970 + 81 C 5 4.000 4.464 -0.464 + 82 H 4 1.000 0.543 0.457 + 83 H 4 1.000 0.517 0.483 + 84 C 5 4.000 4.426 -0.426 + 85 H 4 1.000 0.521 0.479 + 86 H 4 1.000 0.536 0.464 + 87 H 4 1.000 0.510 0.490 + 88 I 1 7.000 6.960 0.040 + 89 Rb 2 9.000 11.534 -2.534 + 90 N 3 5.000 5.321 -0.321 + 91 H 4 1.000 0.461 0.539 + 92 N 3 5.000 5.125 -0.125 + 93 C 5 4.000 4.407 -0.407 + 94 H 4 1.000 0.519 0.481 + 95 H 4 1.000 0.532 0.468 + 96 C 5 4.000 4.410 -0.410 + 97 H 4 1.000 0.535 0.465 + 98 H 4 1.000 0.537 0.463 + 99 C 5 4.000 4.730 -0.730 + 100 H 4 1.000 0.542 0.458 + 101 I 1 7.000 7.472 -0.472 + 102 C 5 4.000 4.428 -0.428 + 103 H 4 1.000 0.519 0.481 + 104 H 4 1.000 0.539 0.461 + 105 C 5 4.000 4.345 -0.345 + 106 H 4 1.000 0.524 0.476 + 107 H 4 1.000 0.516 0.484 + 108 H 4 1.000 0.521 0.479 + 109 I 1 7.000 7.854 -0.854 + 110 C 5 4.000 4.427 -0.427 + 111 H 4 1.000 0.521 0.479 + 112 H 4 1.000 0.540 0.460 + 113 C 5 4.000 4.414 -0.414 + 114 H 4 1.000 0.556 0.444 + 115 H 4 1.000 0.496 0.504 + 116 H 4 1.000 0.533 0.467 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.762428400952956 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01376696 -0.00241171 -0.00389415 + 2 2 Rb 0.00201982 0.00398423 0.00241233 + 3 3 N 0.02778594 -0.01318855 0.03838597 + 4 4 H -0.01185069 -0.02525330 0.01078858 + 5 3 N 0.04932717 -0.03665081 -0.04117279 + 6 5 C 0.00924001 0.04523240 0.03962584 + 7 4 H 0.00638976 0.03477567 0.00491024 + 8 4 H 0.01091988 -0.00035597 -0.03727334 + 9 5 C -0.01606956 0.02140707 -0.04471267 + 10 4 H -0.00237198 -0.02092146 -0.01481918 + 11 4 H 0.02383451 -0.00237106 0.04599022 + 12 5 C -0.09441140 0.04928846 0.03214466 + 13 4 H -0.00253472 -0.03533924 -0.00705663 + 14 1 I 0.00097810 -0.00412039 -0.00748757 + 15 5 C -0.00659993 -0.01458689 -0.03784180 + 16 4 H 0.00481507 -0.00219975 -0.03142775 + 17 4 H -0.01570493 -0.00597992 -0.01363359 + 18 5 C -0.00083027 -0.01846773 -0.00658811 + 19 4 H -0.00201589 -0.01547777 0.01431737 + 20 4 H -0.00209174 -0.01571100 -0.01403538 + 21 4 H 0.00917410 0.04488590 0.00240267 + 22 1 I 0.02381808 0.00140469 0.02010171 + 23 5 C -0.06478176 0.00946380 0.04695018 + 24 4 H 0.02939560 -0.03164721 -0.00057656 + 25 4 H 0.01136977 0.03785076 0.01287452 + 26 5 C 0.00038734 0.00307666 0.06084743 + 27 4 H -0.00579036 0.03577847 -0.00097687 + 28 4 H -0.00088443 -0.02481171 0.01289086 + 29 4 H 0.03600712 -0.01509262 -0.07508563 + 30 1 I -0.00745288 0.00646157 -0.00282986 + 31 2 Rb 0.03999524 0.00166714 0.00223565 + 32 3 N 0.05068830 0.00604972 -0.04499624 + 33 4 H -0.00974889 -0.05864470 -0.00239310 + 34 3 N -0.00277332 0.13995058 0.01749016 + 35 5 C -0.06581331 0.05706256 0.01491038 + 36 4 H 0.01242300 0.00333105 0.08034740 + 37 4 H 0.02824687 -0.01026456 0.00442906 + 38 5 C -0.02660106 -0.04014355 0.05829544 + 39 4 H 0.01360167 0.00747210 -0.05050541 + 40 4 H 0.00938505 -0.00816638 0.02523372 + 41 5 C -0.05415394 -0.02768323 -0.08029740 + 42 4 H 0.01305874 -0.01938644 0.00466961 + 43 1 I -0.05164124 -0.02195105 0.03323934 + 44 5 C -0.10544811 0.02404080 -0.05737475 + 45 4 H 0.00575389 -0.00663625 -0.04342489 + 46 4 H 0.00902586 0.03382251 -0.00124921 + 47 5 C -0.01088071 -0.03612931 -0.00706289 + 48 4 H -0.00286267 -0.00640104 -0.00372334 + 49 4 H 0.01148466 0.00206991 -0.06163254 + 50 4 H 0.04201864 -0.01662237 0.11840355 + 51 1 I 0.08721048 -0.00848279 -0.13902540 + 52 5 C -0.00655209 0.06530931 -0.00988342 + 53 4 H -0.01241118 -0.00001204 -0.00806715 + 54 4 H 0.01176607 -0.00483494 0.07061828 + 55 5 C 0.19432384 -0.12923983 0.06771276 + 56 4 H 0.00928254 0.00340982 0.05408767 + 57 4 H -0.23150537 0.07072712 -0.00560503 + 58 4 H 0.03216939 -0.03060179 -0.04075529 + 59 1 I -0.00886421 -0.00050469 0.00189281 + 60 2 Rb 0.00070681 0.00375984 -0.00204400 + 61 3 N 0.00622269 -0.05244902 -0.00270074 + 62 4 H 0.00180344 0.01689214 0.06828049 + 63 3 N 0.00174642 0.00069609 0.01133898 + 64 5 C -0.15310254 -0.00646495 0.09473643 + 65 4 H 0.00581009 0.03414769 0.00980508 + 66 4 H 0.14212951 0.00583809 -0.11059435 + 67 5 C 0.01808246 0.04438592 0.00205176 + 68 4 H -0.02503017 -0.04120420 -0.00232720 + 69 4 H -0.00170296 0.00721621 0.03719537 + 70 5 C -0.00134375 -0.04472564 -0.01771857 + 71 4 H -0.03555276 -0.00298302 -0.04214997 + 72 1 I -0.00119728 0.00053285 0.00315416 + 73 5 C -0.00412004 -0.01896130 -0.07207126 + 74 4 H 0.00071481 -0.01887166 -0.00948385 + 75 4 H 0.00045272 -0.01321317 -0.02428753 + 76 5 C -0.00214118 0.00690650 0.03669438 + 77 4 H 0.01212398 -0.00655967 -0.00360573 + 78 4 H -0.01359572 -0.03346943 0.00697539 + 79 4 H 0.00281120 0.05348265 -0.00122840 + 80 1 I 0.02882266 0.01187175 -0.00975917 + 81 5 C -0.02966759 -0.03482722 -0.08498336 + 82 4 H 0.02141125 -0.02302416 -0.00686544 + 83 4 H 0.00538255 0.06469990 -0.00051773 + 84 5 C -0.00837493 0.04714497 0.09926017 + 85 4 H 0.00966225 0.02550699 0.02257572 + 86 4 H 0.00827430 -0.01438965 0.00592945 + 87 4 H -0.00110202 -0.01047983 -0.01827396 + 88 1 I -0.00004213 -0.00258599 -0.00238872 + 89 2 Rb -0.00151430 0.00477762 0.00267135 + 90 3 N -0.00037318 -0.04088891 0.05207514 + 91 4 H 0.01176425 -0.00848910 0.03457132 + 92 3 N 0.00605253 -0.01147423 -0.01277119 + 93 5 C 0.00672839 0.09088149 0.02681032 + 94 4 H -0.00465848 0.00418465 0.03027594 + 95 4 H 0.01359696 -0.01622555 -0.05007710 + 96 5 C -0.02227119 0.02571400 -0.05966367 + 97 4 H -0.00714402 -0.00112918 -0.01142275 + 98 4 H 0.02332878 -0.00845010 0.07627959 + 99 5 C 0.03101747 -0.02418912 -0.01136108 + 100 4 H -0.03666410 0.02687973 -0.03046958 + 101 1 I -0.00048653 -0.00425095 0.01287690 + 102 5 C -0.00456356 -0.00364040 -0.05164794 + 103 4 H 0.00226370 0.02028098 -0.01551922 + 104 4 H -0.00629113 -0.01291893 -0.01457859 + 105 5 C -0.05087559 -0.00127959 -0.03600942 + 106 4 H 0.02566560 -0.04772547 -0.00723695 + 107 4 H 0.00782496 0.00636638 -0.02725991 + 108 4 H 0.01291046 0.01083096 0.01582025 + 109 1 I 0.01355632 -0.00363016 0.00084491 + 110 5 C -0.01349935 -0.01407556 0.00162670 + 111 4 H -0.00729479 -0.01713015 -0.01079412 + 112 4 H -0.00916526 0.01273549 0.02087783 + 113 5 C 0.01426127 0.04104275 0.05199772 + 114 4 H -0.00109540 0.01620460 0.02133163 + 115 4 H 0.00864013 -0.05464720 0.00776324 + 116 4 H -0.00588157 0.01068575 -0.00429918 + SUM OF ATOMIC FORCES 0.00203327 -0.00245726 0.00251006 0.00405866 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000095 -0.0000000266 0.0000000342 + + MD| *************************************************************************** + MD| Step number 1 + MD| Time [fs] 1.000000 + MD| Conserved quantity [hartree] -0.511161085422E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 168.146960 168.146960 + MD| Energy drift per atom [K] -0.203309207942E+03 0.000000000000E+00 + MD| Potential energy [hartree] -0.511762428401E+03 -0.511762428401E+03 + MD| Kinetic energy [hartree] 0.598092592150E+00 0.598092592150E+00 + MD| Temperature [K] 1094.854943 1094.854943 + MD| Pressure [bar] 5.726371930064E+04 5.726371930064E+04 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 239 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 0 + + B(1) = 2.000000 + B(2) = -1.000000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00050426 -511.8689303980 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00029979 -511.8746770990 -5.75E-03 + 3 OT DIIS 0.15E+00 3.3 0.00013007 -511.8780795820 -3.40E-03 + 4 OT DIIS 0.15E+00 3.3 0.00007697 -511.8788835503 -8.04E-04 + 5 OT DIIS 0.15E+00 3.3 0.00004604 -511.8792392752 -3.56E-04 + 6 OT DIIS 0.15E+00 3.3 0.00002641 -511.8793886123 -1.49E-04 + 7 OT DIIS 0.15E+00 3.3 0.00001672 -511.8794375594 -4.89E-05 + 8 OT DIIS 0.15E+00 3.3 0.00001216 -511.8794547556 -1.72E-05 + 9 OT DIIS 0.15E+00 3.3 0.00000842 -511.8794659061 -1.12E-05 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -335.9999999903 0.0000000097 + Core density on regular grids: 335.9999999624 -0.0000000376 + Total charge density on r-space grids: -0.0000000278 + Total charge density g-space grids: -0.0000000278 + + Overlap energy of the core charge distribution: 0.00002982436483 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 312.40176902349583 + Hartree energy: 457.62533848086287 + Exchange-correlation energy: -135.97590809192036 + Dispersion energy: -0.74767298054878 + + Total energy: -511.87946590611620 + + outer SCF iter = 1 RMS gradient = 0.84E-05 energy = -511.8794659061 + outer SCF loop converged in 1 iterations or 9 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.499962 -0.499962 + 2 Rb 2 8.634911 0.365089 + 3 N 3 4.860441 0.139559 + 4 H 4 0.816015 0.183985 + 5 N 3 4.859640 0.140360 + 6 C 5 4.032047 -0.032047 + 7 H 4 0.891728 0.108272 + 8 H 4 0.903175 0.096825 + 9 C 5 4.029673 -0.029673 + 10 H 4 0.907108 0.092892 + 11 H 4 0.939878 0.060122 + 12 C 5 4.149622 -0.149622 + 13 H 4 0.908039 0.091961 + 14 I 1 7.581496 -0.581496 + 15 C 5 4.009533 -0.009533 + 16 H 4 0.919642 0.080358 + 17 H 4 0.927030 0.072970 + 18 C 5 3.993996 0.006004 + 19 H 4 0.915952 0.084048 + 20 H 4 0.913048 0.086952 + 21 H 4 0.884167 0.115833 + 22 I 1 7.621566 -0.621566 + 23 C 5 4.082917 -0.082917 + 24 H 4 0.862044 0.137956 + 25 H 4 0.899078 0.100922 + 26 C 5 4.073959 -0.073959 + 27 H 4 0.893982 0.106018 + 28 H 4 0.908962 0.091038 + 29 H 4 0.951546 0.048454 + 30 I 1 7.481797 -0.481797 + 31 Rb 2 8.802454 0.197546 + 32 N 3 4.795529 0.204471 + 33 H 4 0.802113 0.197887 + 34 N 3 4.748539 0.251461 + 35 C 5 3.994564 0.005436 + 36 H 4 0.938866 0.061134 + 37 H 4 1.017028 -0.017028 + 38 C 5 4.020824 -0.020824 + 39 H 4 0.942669 0.057331 + 40 H 4 0.931803 0.068197 + 41 C 5 4.165821 -0.165821 + 42 H 4 0.924862 0.075138 + 43 I 1 7.474576 -0.474576 + 44 C 5 4.078089 -0.078089 + 45 H 4 0.989648 0.010352 + 46 H 4 0.894033 0.105967 + 47 C 5 4.041642 -0.041642 + 48 H 4 0.920180 0.079820 + 49 H 4 0.938982 0.061018 + 50 H 4 0.951012 0.048988 + 51 I 1 7.496583 -0.496583 + 52 C 5 3.998161 0.001839 + 53 H 4 0.931395 0.068605 + 54 H 4 0.929718 0.070282 + 55 C 5 4.111757 -0.111757 + 56 H 4 0.933552 0.066448 + 57 H 4 0.924520 0.075480 + 58 H 4 0.922525 0.077475 + 59 I 1 7.483890 -0.483890 + 60 Rb 2 8.674347 0.325653 + 61 N 3 4.848560 0.151440 + 62 H 4 0.863583 0.136417 + 63 N 3 4.925303 0.074697 + 64 C 5 3.970506 0.029494 + 65 H 4 0.914906 0.085094 + 66 H 4 0.921333 0.078667 + 67 C 5 4.109462 -0.109462 + 68 H 4 0.876571 0.123429 + 69 H 4 0.939196 0.060804 + 70 C 5 4.153697 -0.153697 + 71 H 4 0.955071 0.044929 + 72 I 1 7.590425 -0.590425 + 73 C 5 4.001042 -0.001042 + 74 H 4 0.903041 0.096959 + 75 H 4 0.902929 0.097071 + 76 C 5 4.031231 -0.031231 + 77 H 4 0.933780 0.066220 + 78 H 4 0.891079 0.108921 + 79 H 4 0.906487 0.093513 + 80 I 1 7.589255 -0.589255 + 81 C 5 4.093625 -0.093625 + 82 H 4 0.874223 0.125777 + 83 H 4 0.842931 0.157069 + 84 C 5 4.036327 -0.036327 + 85 H 4 0.913698 0.086302 + 86 H 4 0.900638 0.099362 + 87 H 4 0.988216 0.011784 + 88 I 1 7.515279 -0.515279 + 89 Rb 2 8.695527 0.304473 + 90 N 3 4.808079 0.191921 + 91 H 4 0.852001 0.147999 + 92 N 3 4.858121 0.141879 + 93 C 5 3.930238 0.069762 + 94 H 4 0.948948 0.051052 + 95 H 4 0.932004 0.067996 + 96 C 5 4.023328 -0.023328 + 97 H 4 0.902836 0.097164 + 98 H 4 0.932619 0.067381 + 99 C 5 4.132130 -0.132130 + 100 H 4 0.946255 0.053745 + 101 I 1 7.579668 -0.579668 + 102 C 5 4.055162 -0.055162 + 103 H 4 0.928086 0.071914 + 104 H 4 0.915369 0.084631 + 105 C 5 4.060585 -0.060585 + 106 H 4 0.863435 0.136565 + 107 H 4 0.925235 0.074765 + 108 H 4 0.910541 0.089459 + 109 I 1 7.629161 -0.629161 + 110 C 5 3.976026 0.023974 + 111 H 4 0.930741 0.069259 + 112 H 4 0.931059 0.068941 + 113 C 5 4.114060 -0.114060 + 114 H 4 0.902944 0.097056 + 115 H 4 0.884360 0.115640 + 116 H 4 0.906454 0.093546 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.034 -0.034 + 2 Rb 2 9.000 11.511 -2.511 + 3 N 3 5.000 5.307 -0.307 + 4 H 4 1.000 0.440 0.560 + 5 N 3 5.000 5.141 -0.141 + 6 C 5 4.000 4.398 -0.398 + 7 H 4 1.000 0.519 0.481 + 8 H 4 1.000 0.524 0.476 + 9 C 5 4.000 4.388 -0.388 + 10 H 4 1.000 0.523 0.477 + 11 H 4 1.000 0.528 0.472 + 12 C 5 4.000 4.733 -0.733 + 13 H 4 1.000 0.538 0.462 + 14 I 1 7.000 7.446 -0.446 + 15 C 5 4.000 4.417 -0.417 + 16 H 4 1.000 0.529 0.471 + 17 H 4 1.000 0.530 0.470 + 18 C 5 4.000 4.386 -0.386 + 19 H 4 1.000 0.529 0.471 + 20 H 4 1.000 0.516 0.484 + 21 H 4 1.000 0.509 0.491 + 22 I 1 7.000 7.954 -0.954 + 23 C 5 4.000 4.432 -0.432 + 24 H 4 1.000 0.521 0.479 + 25 H 4 1.000 0.531 0.469 + 26 C 5 4.000 4.437 -0.437 + 27 H 4 1.000 0.538 0.462 + 28 H 4 1.000 0.530 0.470 + 29 H 4 1.000 0.545 0.455 + 30 I 1 7.000 7.068 -0.068 + 31 Rb 2 9.000 11.855 -2.855 + 32 N 3 5.000 5.306 -0.306 + 33 H 4 1.000 0.442 0.558 + 34 N 3 5.000 5.109 -0.109 + 35 C 5 4.000 4.322 -0.322 + 36 H 4 1.000 0.533 0.467 + 37 H 4 1.000 0.519 0.481 + 38 C 5 4.000 4.311 -0.311 + 39 H 4 1.000 0.510 0.490 + 40 H 4 1.000 0.527 0.473 + 41 C 5 4.000 4.576 -0.576 + 42 H 4 1.000 0.543 0.457 + 43 I 1 7.000 7.391 -0.391 + 44 C 5 4.000 4.407 -0.407 + 45 H 4 1.000 0.519 0.481 + 46 H 4 1.000 0.546 0.454 + 47 C 5 4.000 4.386 -0.386 + 48 H 4 1.000 0.535 0.465 + 49 H 4 1.000 0.539 0.461 + 50 H 4 1.000 0.492 0.508 + 51 I 1 7.000 8.246 -1.246 + 52 C 5 4.000 4.480 -0.480 + 53 H 4 1.000 0.548 0.452 + 54 H 4 1.000 0.551 0.449 + 55 C 5 4.000 4.367 -0.367 + 56 H 4 1.000 0.548 0.452 + 57 H 4 1.000 0.492 0.508 + 58 H 4 1.000 0.522 0.478 + 59 I 1 7.000 7.007 -0.007 + 60 Rb 2 9.000 11.610 -2.610 + 61 N 3 5.000 5.337 -0.337 + 62 H 4 1.000 0.478 0.522 + 63 N 3 5.000 5.135 -0.135 + 64 C 5 4.000 4.410 -0.410 + 65 H 4 1.000 0.533 0.467 + 66 H 4 1.000 0.531 0.469 + 67 C 5 4.000 4.355 -0.355 + 68 H 4 1.000 0.511 0.489 + 69 H 4 1.000 0.520 0.480 + 70 C 5 4.000 4.705 -0.705 + 71 H 4 1.000 0.565 0.435 + 72 I 1 7.000 7.491 -0.491 + 73 C 5 4.000 4.401 -0.401 + 74 H 4 1.000 0.519 0.481 + 75 H 4 1.000 0.527 0.473 + 76 C 5 4.000 4.358 -0.358 + 77 H 4 1.000 0.505 0.495 + 78 H 4 1.000 0.513 0.487 + 79 H 4 1.000 0.503 0.497 + 80 I 1 7.000 8.011 -1.011 + 81 C 5 4.000 4.462 -0.462 + 82 H 4 1.000 0.539 0.461 + 83 H 4 1.000 0.517 0.483 + 84 C 5 4.000 4.425 -0.425 + 85 H 4 1.000 0.521 0.479 + 86 H 4 1.000 0.534 0.466 + 87 H 4 1.000 0.509 0.491 + 88 I 1 7.000 6.952 0.048 + 89 Rb 2 9.000 11.559 -2.559 + 90 N 3 5.000 5.329 -0.329 + 91 H 4 1.000 0.465 0.535 + 92 N 3 5.000 5.121 -0.121 + 93 C 5 4.000 4.408 -0.408 + 94 H 4 1.000 0.520 0.480 + 95 H 4 1.000 0.534 0.466 + 96 C 5 4.000 4.404 -0.404 + 97 H 4 1.000 0.529 0.471 + 98 H 4 1.000 0.528 0.472 + 99 C 5 4.000 4.727 -0.727 + 100 H 4 1.000 0.539 0.461 + 101 I 1 7.000 7.472 -0.472 + 102 C 5 4.000 4.432 -0.432 + 103 H 4 1.000 0.515 0.485 + 104 H 4 1.000 0.540 0.460 + 105 C 5 4.000 4.337 -0.337 + 106 H 4 1.000 0.524 0.476 + 107 H 4 1.000 0.516 0.484 + 108 H 4 1.000 0.520 0.480 + 109 I 1 7.000 7.886 -0.886 + 110 C 5 4.000 4.431 -0.431 + 111 H 4 1.000 0.530 0.470 + 112 H 4 1.000 0.545 0.455 + 113 C 5 4.000 4.408 -0.408 + 114 H 4 1.000 0.552 0.448 + 115 H 4 1.000 0.499 0.501 + 116 H 4 1.000 0.526 0.474 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.879472060791670 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01342165 -0.00261507 -0.00350267 + 2 2 Rb 0.00201033 0.00401299 0.00278723 + 3 3 N 0.03691591 -0.00692378 0.04805655 + 4 4 H -0.02317634 -0.02430720 0.00007057 + 5 3 N 0.03726845 -0.03149438 -0.03751734 + 6 5 C 0.01777083 0.02694917 -0.00277198 + 7 4 H 0.00742496 0.03421782 0.00282278 + 8 4 H 0.00435260 0.01551989 0.00410665 + 9 5 C 0.00232538 0.02305320 -0.04762017 + 10 4 H -0.01133378 -0.03076450 -0.00380258 + 11 4 H 0.01972761 0.00015320 0.03655411 + 12 5 C -0.07589231 0.04105280 -0.00199785 + 13 4 H -0.00098164 -0.03279272 0.00133732 + 14 1 I 0.00126034 -0.00402215 -0.00746458 + 15 5 C 0.02882537 -0.03209871 -0.05568550 + 16 4 H -0.01928340 0.00420764 -0.00826521 + 17 4 H -0.02585735 0.00186644 -0.01822863 + 18 5 C 0.00304252 -0.02260222 -0.00394937 + 19 4 H -0.01031158 -0.00756006 0.01918165 + 20 4 H 0.00269005 -0.01476660 -0.01569430 + 21 4 H 0.00685814 0.04218927 -0.00327992 + 22 1 I 0.02558387 0.00178331 0.02092411 + 23 5 C -0.06945344 0.02727979 0.04373893 + 24 4 H 0.04307031 -0.02975473 -0.00155564 + 25 4 H 0.01082751 0.01965008 0.01869107 + 26 5 C -0.00218534 -0.01900336 0.05023698 + 27 4 H -0.00854089 0.04238523 -0.00603174 + 28 4 H -0.00380835 -0.01398478 0.01748209 + 29 4 H 0.02227817 -0.00868088 -0.03914358 + 30 1 I -0.01054732 0.00920592 -0.00438288 + 31 2 Rb 0.04004465 0.00156368 0.00221131 + 32 3 N 0.05198147 -0.00260270 -0.05165299 + 33 4 H -0.01633398 -0.05056346 -0.00607145 + 34 3 N -0.00448050 0.12690913 0.01600493 + 35 5 C -0.08343138 0.06712280 0.09173450 + 36 4 H 0.00442968 0.00785414 0.01754232 + 37 4 H 0.05305957 -0.02583636 -0.00914577 + 38 5 C -0.00968946 -0.04779207 0.01453811 + 39 4 H -0.00181128 0.00445273 -0.01011608 + 40 4 H 0.01623551 0.00133974 0.02925220 + 41 5 C 0.03118438 -0.04640057 0.03574439 + 42 4 H 0.02258939 -0.00909832 0.00524055 + 43 1 I -0.05147869 -0.02579203 0.03815746 + 44 5 C -0.10396809 0.02830096 -0.05930401 + 45 4 H 0.01126038 -0.00324624 -0.04042597 + 46 4 H 0.00377228 0.03064061 0.00393448 + 47 5 C -0.00790115 -0.02248359 -0.01396525 + 48 4 H -0.00578694 -0.01080574 -0.00314471 + 49 4 H 0.01145872 -0.00298566 -0.04305135 + 50 4 H -0.01763897 -0.00972345 -0.02777476 + 51 1 I 0.08293067 -0.00974731 -0.13714723 + 52 5 C 0.02343426 0.06761093 0.02471882 + 53 4 H -0.03056005 -0.01395938 -0.01308382 + 54 4 H 0.00146993 0.00634014 0.02870928 + 55 5 C -0.05893260 -0.02804394 0.05412854 + 56 4 H 0.00486994 0.00175678 0.04367308 + 57 4 H 0.03039033 -0.02998878 0.02124221 + 58 4 H -0.00304349 -0.01755091 -0.01607592 + 59 1 I -0.00834745 -0.00056937 0.00153444 + 60 2 Rb 0.00065926 0.00381322 -0.00222178 + 61 3 N 0.01278503 -0.03942879 0.02452107 + 62 4 H -0.00008870 0.00488123 0.03753181 + 63 3 N 0.00969572 0.00008274 0.01194210 + 64 5 C -0.01561041 0.03298272 -0.00434019 + 65 4 H 0.00226721 0.00249489 0.02031272 + 66 4 H 0.00576638 0.00048165 -0.01700434 + 67 5 C 0.02360024 0.02545183 0.01245069 + 68 4 H -0.02775557 -0.03791914 -0.00658622 + 69 4 H -0.00725874 0.01317908 0.02312734 + 70 5 C -0.00271429 -0.02892690 -0.00548882 + 71 4 H -0.04032404 -0.00252684 -0.04834217 + 72 1 I -0.00102527 0.00016757 0.00294304 + 73 5 C -0.02824848 -0.01440891 -0.08921859 + 74 4 H 0.00181107 -0.02132299 -0.00681045 + 75 4 H 0.01746440 -0.01653739 -0.00513192 + 76 5 C -0.01381017 0.00246114 0.03988377 + 77 4 H 0.01590346 -0.00430076 -0.01048838 + 78 4 H -0.00856490 -0.02525169 0.01067083 + 79 4 H 0.00238095 0.04242969 0.00095729 + 80 1 I 0.02931954 0.01240689 -0.01072070 + 81 5 C -0.03963914 -0.02989013 -0.09658541 + 82 4 H 0.03498054 -0.02765790 0.00520671 + 83 4 H 0.00548603 0.06521315 0.00139623 + 84 5 C -0.01088133 0.04509360 0.08977034 + 85 4 H 0.01230018 0.02261614 0.02498696 + 86 4 H 0.00874658 -0.01337624 0.00307642 + 87 4 H -0.00055349 -0.01056615 -0.01857497 + 88 1 I 0.00040101 -0.00284478 -0.00270570 + 89 2 Rb -0.00167109 0.00482380 0.00315724 + 90 3 N -0.01458922 -0.04949443 0.04882220 + 91 4 H 0.01984914 -0.00133250 0.04184994 + 92 3 N 0.00417814 -0.01325768 -0.01373987 + 93 5 C 0.00482388 0.09454261 0.04116110 + 94 4 H -0.00287369 0.00354696 0.02944401 + 95 4 H 0.01713391 -0.02317084 -0.05586770 + 96 5 C 0.00643105 0.01553742 -0.04413704 + 97 4 H -0.02483390 -0.00249779 0.00665745 + 98 4 H 0.01064666 0.00183505 0.04114787 + 99 5 C 0.02525109 -0.02361596 -0.03131690 + 100 4 H -0.02260819 0.02048797 -0.02437778 + 101 1 I -0.00059633 -0.00372717 0.01202807 + 102 5 C 0.00026503 -0.00611414 -0.05331843 + 103 4 H -0.00257136 0.02491037 -0.00809079 + 104 4 H -0.00689787 -0.01020298 -0.01424401 + 105 5 C -0.06271617 -0.01140853 -0.03177860 + 106 4 H 0.03333932 -0.04441806 -0.01376294 + 107 4 H 0.00801948 0.01307249 -0.02915902 + 108 4 H 0.01774408 0.00709974 0.01344901 + 109 1 I 0.01445844 -0.00371102 0.00106017 + 110 5 C 0.00171203 -0.01606367 -0.01302204 + 111 4 H -0.01769237 -0.00235262 -0.01494624 + 112 4 H -0.02464708 -0.00770702 0.02880437 + 113 5 C 0.03449960 0.03816744 0.06312136 + 114 4 H -0.00678859 0.02790206 0.00300994 + 115 4 H 0.01242037 -0.05127747 0.01358156 + 116 4 H -0.01688615 0.01926348 0.01411314 + SUM OF ATOMIC FORCES 0.00248266 -0.00150823 0.00070719 0.00298973 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000310 -0.0000000455 0.0000000494 + + MD| *************************************************************************** + MD| Step number 2 + MD| Time [fs] 2.000000 + MD| Conserved quantity [hartree] -0.511147416688E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 38.101399 103.124179 + MD| Energy drift per atom [K] -0.166100244811E+03 -0.830501224056E+02 + MD| Potential energy [hartree] -0.511879472061E+03 -0.511820950231E+03 + MD| Kinetic energy [hartree] 0.725366787300E+00 0.661729689725E+00 + MD| Temperature [K] 1327.840243 1211.347593 + MD| Pressure [bar] 4.271121731656E+04 4.998746830860E+04 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 239 + + Number of electrons: 336 + Number of occupied orbitals: 168 + Number of molecular orbitals: 168 + + Number of orbital functions: 1144 + Number of independent orbital functions: 1144 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 1 + + B(1) = 2.500000 + B(2) = -2.000000 + B(3) = 0.500000 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_KINETIC : inversion of T + eS + Precond_solver : DEFAULT + stepsize : 0.15000000 energy_gap : 0.20000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.15E+00 1.9 0.00048203 -511.8493367206 -5.12E+02 + 2 OT DIIS 0.15E+00 3.3 0.00027732 -511.8545136917 -5.18E-03 + 3 OT DIIS 0.15E+00 3.3 0.00011293 -511.8572899135 -2.78E-03 + 4 OT DIIS 0.15E+00 3.3 0.00005722 -511.8578655914 -5.76E-04 + 5 OT DIIS 0.15E+00 3.3 0.00003497 -511.8580320787 -1.66E-04 + 6 OT DIIS 0.15E+00 3.3 0.00002283 -511.8581010129 -6.89E-05 + 7 OT DIIS 0.15E+00 3.3 0.00001405 -511.8581367576 -3.57E-05 + 8 OT DIIS 0.15E+00 3.3 0.00000985 -511.8581496014 -1.28E-05 + + *** SCF run converged in 8 steps *** + + + Electronic density on regular grids: -335.9999999903 0.0000000097 + Core density on regular grids: 335.9999999623 -0.0000000377 + Total charge density on r-space grids: -0.0000000280 + Total charge density g-space grids: -0.0000000280 + + Overlap energy of the core charge distribution: 0.00002287934760 + Self energy of the core charge distribution: -1145.18302216237066 + Core Hamiltonian energy: 311.37108377917218 + Hartree energy: 458.35370902405953 + Exchange-correlation energy: -135.65262306701607 + Dispersion energy: -0.74732005457699 + + Total energy: -511.85814960138435 + + outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -511.8581496014 + outer SCF loop converged in 1 iterations or 8 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 I 1 7.499603 -0.499603 + 2 Rb 2 8.619604 0.380396 + 3 N 3 4.866256 0.133744 + 4 H 4 0.814175 0.185825 + 5 N 3 4.868440 0.131560 + 6 C 5 4.049974 -0.049974 + 7 H 4 0.895905 0.104095 + 8 H 4 0.883586 0.116414 + 9 C 5 4.058892 -0.058892 + 10 H 4 0.899079 0.100921 + 11 H 4 0.929513 0.070487 + 12 C 5 4.162755 -0.162755 + 13 H 4 0.909239 0.090761 + 14 I 1 7.586360 -0.586360 + 15 C 5 4.023386 -0.023386 + 16 H 4 0.904494 0.095506 + 17 H 4 0.925360 0.074640 + 18 C 5 3.980224 0.019776 + 19 H 4 0.921321 0.078679 + 20 H 4 0.916170 0.083830 + 21 H 4 0.890205 0.109795 + 22 I 1 7.609816 -0.609816 + 23 C 5 4.072015 -0.072015 + 24 H 4 0.860349 0.139651 + 25 H 4 0.915259 0.084741 + 26 C 5 4.059995 -0.059995 + 27 H 4 0.896515 0.103485 + 28 H 4 0.917761 0.082239 + 29 H 4 0.930763 0.069237 + 30 I 1 7.421618 -0.421618 + 31 Rb 2 8.795345 0.204655 + 32 N 3 4.783726 0.216274 + 33 H 4 0.822687 0.177313 + 34 N 3 4.790192 0.209808 + 35 C 5 4.015973 -0.015973 + 36 H 4 0.913710 0.086290 + 37 H 4 1.019060 -0.019060 + 38 C 5 4.045685 -0.045685 + 39 H 4 0.924551 0.075449 + 40 H 4 0.932411 0.067589 + 41 C 5 4.250188 -0.250188 + 42 H 4 0.915555 0.084445 + 43 I 1 7.432761 -0.432761 + 44 C 5 4.080939 -0.080939 + 45 H 4 0.972936 0.027064 + 46 H 4 0.900720 0.099280 + 47 C 5 4.057626 -0.057626 + 48 H 4 0.921187 0.078813 + 49 H 4 0.924925 0.075075 + 50 H 4 0.917803 0.082197 + 51 I 1 7.491929 -0.491929 + 52 C 5 4.015814 -0.015814 + 53 H 4 0.932072 0.067928 + 54 H 4 0.909159 0.090841 + 55 C 5 4.229730 -0.229730 + 56 H 4 0.921052 0.078948 + 57 H 4 0.880398 0.119602 + 58 H 4 0.899606 0.100394 + 59 I 1 7.483509 -0.483509 + 60 Rb 2 8.674969 0.325031 + 61 N 3 4.871499 0.128501 + 62 H 4 0.842393 0.157607 + 63 N 3 4.940694 0.059306 + 64 C 5 4.007930 -0.007930 + 65 H 4 0.935038 0.064962 + 66 H 4 0.870188 0.129812 + 67 C 5 4.112687 -0.112687 + 68 H 4 0.885030 0.114970 + 69 H 4 0.933852 0.066148 + 70 C 5 4.129792 -0.129792 + 71 H 4 0.948972 0.051028 + 72 I 1 7.588994 -0.588994 + 73 C 5 4.018159 -0.018159 + 74 H 4 0.900668 0.099332 + 75 H 4 0.891546 0.108454 + 76 C 5 4.009694 -0.009694 + 77 H 4 0.933145 0.066855 + 78 H 4 0.902833 0.097167 + 79 H 4 0.925340 0.074660 + 80 I 1 7.566831 -0.566831 + 81 C 5 4.087903 -0.087903 + 82 H 4 0.868650 0.131350 + 83 H 4 0.851732 0.148268 + 84 C 5 4.027902 -0.027902 + 85 H 4 0.916598 0.083402 + 86 H 4 0.903027 0.096973 + 87 H 4 0.989166 0.010834 + 88 I 1 7.516046 -0.516046 + 89 Rb 2 8.699353 0.300647 + 90 N 3 4.821184 0.178816 + 91 H 4 0.851039 0.148961 + 92 N 3 4.858876 0.141124 + 93 C 5 3.947134 0.052866 + 94 H 4 0.942661 0.057339 + 95 H 4 0.922643 0.077357 + 96 C 5 4.065489 -0.065489 + 97 H 4 0.891144 0.108856 + 98 H 4 0.908977 0.091023 + 99 C 5 4.155821 -0.155821 + 100 H 4 0.933935 0.066065 + 101 I 1 7.581665 -0.581665 + 102 C 5 4.061125 -0.061125 + 103 H 4 0.926326 0.073674 + 104 H 4 0.916099 0.083901 + 105 C 5 4.048982 -0.048982 + 106 H 4 0.871929 0.128071 + 107 H 4 0.921840 0.078160 + 108 H 4 0.907686 0.092314 + 109 I 1 7.617865 -0.617865 + 110 C 5 3.959708 0.040292 + 111 H 4 0.938262 0.061738 + 112 H 4 0.938450 0.061550 + 113 C 5 4.106947 -0.106947 + 114 H 4 0.894161 0.105839 + 115 H 4 0.892843 0.107157 + 116 H 4 0.896698 0.103302 + # Total charge 336.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 I 1 7.000 7.038 -0.038 + 2 Rb 2 9.000 11.527 -2.527 + 3 N 3 5.000 5.306 -0.306 + 4 H 4 1.000 0.438 0.562 + 5 N 3 5.000 5.142 -0.142 + 6 C 5 4.000 4.389 -0.389 + 7 H 4 1.000 0.520 0.480 + 8 H 4 1.000 0.515 0.485 + 9 C 5 4.000 4.388 -0.388 + 10 H 4 1.000 0.519 0.481 + 11 H 4 1.000 0.522 0.478 + 12 C 5 4.000 4.735 -0.735 + 13 H 4 1.000 0.538 0.462 + 14 I 1 7.000 7.439 -0.439 + 15 C 5 4.000 4.409 -0.409 + 16 H 4 1.000 0.521 0.479 + 17 H 4 1.000 0.530 0.470 + 18 C 5 4.000 4.384 -0.384 + 19 H 4 1.000 0.531 0.469 + 20 H 4 1.000 0.518 0.482 + 21 H 4 1.000 0.514 0.486 + 22 I 1 7.000 7.978 -0.978 + 23 C 5 4.000 4.444 -0.444 + 24 H 4 1.000 0.520 0.480 + 25 H 4 1.000 0.538 0.462 + 26 C 5 4.000 4.440 -0.440 + 27 H 4 1.000 0.538 0.462 + 28 H 4 1.000 0.533 0.467 + 29 H 4 1.000 0.534 0.466 + 30 I 1 7.000 7.087 -0.087 + 31 Rb 2 9.000 11.878 -2.878 + 32 N 3 5.000 5.299 -0.299 + 33 H 4 1.000 0.451 0.549 + 34 N 3 5.000 5.102 -0.102 + 35 C 5 4.000 4.312 -0.312 + 36 H 4 1.000 0.521 0.479 + 37 H 4 1.000 0.519 0.481 + 38 C 5 4.000 4.310 -0.310 + 39 H 4 1.000 0.497 0.503 + 40 H 4 1.000 0.530 0.470 + 41 C 5 4.000 4.573 -0.573 + 42 H 4 1.000 0.541 0.459 + 43 I 1 7.000 7.413 -0.413 + 44 C 5 4.000 4.413 -0.413 + 45 H 4 1.000 0.516 0.484 + 46 H 4 1.000 0.547 0.453 + 47 C 5 4.000 4.384 -0.384 + 48 H 4 1.000 0.536 0.464 + 49 H 4 1.000 0.531 0.469 + 50 H 4 1.000 0.460 0.540 + 51 I 1 7.000 8.265 -1.265 + 52 C 5 4.000 4.479 -0.479 + 53 H 4 1.000 0.549 0.451 + 54 H 4 1.000 0.544 0.456 + 55 C 5 4.000 4.368 -0.368 + 56 H 4 1.000 0.546 0.454 + 57 H 4 1.000 0.452 0.548 + 58 H 4 1.000 0.509 0.491 + 59 I 1 7.000 7.002 -0.002 + 60 Rb 2 9.000 11.620 -2.620 + 61 N 3 5.000 5.334 -0.334 + 62 H 4 1.000 0.468 0.532 + 63 N 3 5.000 5.142 -0.142 + 64 C 5 4.000 4.400 -0.400 + 65 H 4 1.000 0.543 0.457 + 66 H 4 1.000 0.508 0.492 + 67 C 5 4.000 4.359 -0.359 + 68 H 4 1.000 0.512 0.488 + 69 H 4 1.000 0.514 0.486 + 70 C 5 4.000 4.705 -0.705 + 71 H 4 1.000 0.564 0.436 + 72 I 1 7.000 7.486 -0.486 + 73 C 5 4.000 4.399 -0.399 + 74 H 4 1.000 0.517 0.483 + 75 H 4 1.000 0.525 0.475 + 76 C 5 4.000 4.352 -0.352 + 77 H 4 1.000 0.506 0.494 + 78 H 4 1.000 0.519 0.481 + 79 H 4 1.000 0.511 0.489 + 80 I 1 7.000 8.060 -1.060 + 81 C 5 4.000 4.464 -0.464 + 82 H 4 1.000 0.537 0.463 + 83 H 4 1.000 0.520 0.480 + 84 C 5 4.000 4.426 -0.426 + 85 H 4 1.000 0.523 0.477 + 86 H 4 1.000 0.534 0.466 + 87 H 4 1.000 0.508 0.492 + 88 I 1 7.000 6.942 0.058 + 89 Rb 2 9.000 11.591 -2.591 + 90 N 3 5.000 5.337 -0.337 + 91 H 4 1.000 0.465 0.535 + 92 N 3 5.000 5.118 -0.118 + 93 C 5 4.000 4.406 -0.406 + 94 H 4 1.000 0.519 0.481 + 95 H 4 1.000 0.529 0.471 + 96 C 5 4.000 4.398 -0.398 + 97 H 4 1.000 0.524 0.476 + 98 H 4 1.000 0.515 0.485 + 99 C 5 4.000 4.723 -0.723 + 100 H 4 1.000 0.532 0.468 + 101 I 1 7.000 7.471 -0.471 + 102 C 5 4.000 4.437 -0.437 + 103 H 4 1.000 0.512 0.488 + 104 H 4 1.000 0.542 0.458 + 105 C 5 4.000 4.330 -0.330 + 106 H 4 1.000 0.526 0.474 + 107 H 4 1.000 0.513 0.487 + 108 H 4 1.000 0.520 0.480 + 109 I 1 7.000 7.918 -0.918 + 110 C 5 4.000 4.434 -0.434 + 111 H 4 1.000 0.537 0.463 + 112 H 4 1.000 0.546 0.454 + 113 C 5 4.000 4.407 -0.407 + 114 H 4 1.000 0.548 0.452 + 115 H 4 1.000 0.505 0.495 + 116 H 4 1.000 0.523 0.477 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -511.858156598407334 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 I 0.01331685 -0.00279606 -0.00310734 + 2 2 Rb 0.00206194 0.00404086 0.00347161 + 3 3 N 0.04029823 -0.00408051 0.05344101 + 4 4 H -0.02963208 -0.01829448 -0.00726180 + 5 3 N 0.02094010 -0.02504591 -0.03133476 + 6 5 C 0.02139028 0.01869917 -0.03436493 + 7 4 H 0.00729923 0.02849922 0.00281714 + 8 4 H 0.00329195 0.02489998 0.03294993 + 9 5 C 0.02494751 0.01589255 -0.03298897 + 10 4 H -0.01583657 -0.03619729 0.00338486 + 11 4 H 0.00672907 0.00653423 0.01461703 + 12 5 C -0.05044550 0.03185747 -0.04532383 + 13 4 H -0.00230620 -0.02639378 0.00837308 + 14 1 I 0.00160062 -0.00383720 -0.00745849 + 15 5 C 0.04463525 -0.04141926 -0.06670382 + 16 4 H -0.03573260 0.00729696 0.00649618 + 17 4 H -0.02423279 0.00522309 -0.01893481 + 18 5 C 0.00557036 -0.02628279 -0.00148474 + 19 4 H -0.01662936 -0.00040033 0.02225830 + 20 4 H 0.00640877 -0.01295739 -0.01623245 + 21 4 H 0.00384315 0.03284574 -0.00613771 + 22 1 I 0.02723475 0.00219018 0.02202810 + 23 5 C -0.06100358 0.04692112 0.03584386 + 24 4 H 0.04926401 -0.02228774 -0.00337073 + 25 4 H 0.00621890 -0.00632339 0.02661008 + 26 5 C -0.00585490 -0.03664514 0.03386939 + 27 4 H -0.00819834 0.04168644 -0.00706345 + 28 4 H -0.00731627 -0.00042465 0.02221046 + 29 4 H 0.00664662 -0.00003661 0.00518347 + 30 1 I -0.01276904 0.01041037 -0.00522630 + 31 2 Rb 0.04011759 0.00150974 0.00209015 + 32 3 N 0.04842445 -0.02345327 -0.05044018 + 33 4 H -0.02225942 -0.02915556 -0.01028615 + 34 3 N -0.00386723 0.10627009 0.01271102 + 35 5 C -0.08448966 0.06092515 0.13308600 + 36 4 H 0.00160603 0.01286778 -0.02749495 + 37 4 H 0.05555659 -0.02686364 -0.00720104 + 38 5 C 0.00858171 -0.05055835 -0.01696803 + 39 4 H -0.01307054 0.00326581 0.02290035 + 40 4 H 0.01907603 0.00437349 0.02742508 + 41 5 C 0.07013037 -0.06012236 0.05375713 + 42 4 H 0.02780143 0.00074963 0.00528290 + 43 1 I -0.05060107 -0.02771549 0.04140777 + 44 5 C -0.08444480 0.03213687 -0.06789608 + 45 4 H 0.00484159 0.00485953 -0.02438244 + 46 4 H -0.00646014 0.02235049 0.00834195 + 47 5 C -0.00573003 -0.00529784 -0.03324983 + 48 4 H -0.00643374 -0.01419581 -0.00249974 + 49 4 H 0.00933094 -0.01232482 -0.01278881 + 50 4 H -0.03337821 -0.00309527 -0.06835902 + 51 1 I 0.07912476 -0.01035861 -0.13506284 + 52 5 C 0.03693759 0.06546906 0.05252070 + 53 4 H -0.03457373 -0.02092187 -0.01415740 + 54 4 H -0.00732162 0.01452744 -0.01095818 + 55 5 C -0.08001752 -0.01296053 0.07743309 + 56 4 H -0.00450250 -0.00527795 0.02025039 + 57 4 H 0.06614442 -0.03592074 0.01733363 + 58 4 H -0.03318084 -0.00415640 0.00269053 + 59 1 I -0.00776885 -0.00068768 0.00118438 + 60 2 Rb 0.00070629 0.00382996 -0.00276222 + 61 3 N 0.01901714 -0.02397852 0.05915708 + 62 4 H -0.00284154 -0.00813904 -0.00176683 + 63 3 N 0.01577832 0.00012302 0.00954288 + 64 5 C 0.04727175 0.07882190 -0.04790770 + 65 4 H -0.00405541 -0.04105135 0.02987878 + 66 4 H -0.05308293 -0.00004522 0.02286189 + 67 5 C 0.02281404 0.00005254 0.02371452 + 68 4 H -0.02407364 -0.02787475 -0.01092801 + 69 4 H -0.01288516 0.01812690 0.00667561 + 70 5 C -0.01906567 0.00831274 -0.00584432 + 71 4 H -0.02563148 -0.01036694 -0.04255759 + 72 1 I -0.00069341 -0.00037275 0.00271253 + 73 5 C -0.04434599 -0.01259887 -0.09702174 + 74 4 H 0.00225378 -0.02282903 -0.00355041 + 75 4 H 0.02726658 -0.01647130 0.00865727 + 76 5 C -0.02547131 -0.01008857 0.03929759 + 77 4 H 0.01582947 -0.00059896 -0.01657218 + 78 4 H 0.00085287 -0.01039920 0.01410087 + 79 4 H 0.00102347 0.01735382 0.00491418 + 80 1 I 0.02953978 0.01296058 -0.01126891 + 81 5 C -0.04046014 -0.02114615 -0.09583163 + 82 4 H 0.04041489 -0.02677221 0.01309356 + 83 4 H 0.00481801 0.05778495 0.00297644 + 84 5 C -0.00951896 0.03887545 0.07348750 + 85 4 H 0.01427831 0.01842781 0.02575486 + 86 4 H 0.00561557 -0.00940706 0.00151651 + 87 4 H -0.00193212 -0.01079669 -0.01675037 + 88 1 I 0.00071909 -0.00310440 -0.00305367 + 89 2 Rb -0.00194566 0.00486917 0.00367197 + 90 3 N -0.01761327 -0.04990982 0.04757253 + 91 4 H 0.01868343 -0.00096356 0.04098395 + 92 3 N 0.00220147 -0.01432609 -0.01445576 + 93 5 C 0.00783159 0.07283667 0.04182607 + 94 4 H 0.00284662 0.00553877 0.02145195 + 95 4 H 0.01213777 -0.01048494 -0.04156979 + 96 5 C 0.02918730 0.00580518 -0.01645834 + 97 4 H -0.03353216 -0.00337592 0.01875414 + 98 4 H -0.00495614 0.01191901 0.00023360 + 99 5 C 0.00695534 -0.01049470 -0.04882933 + 100 4 H -0.00007979 0.00704896 -0.01234069 + 101 1 I -0.00082424 -0.00335839 0.01112404 + 102 5 C 0.00101528 -0.00507489 -0.05266450 + 103 4 H -0.00527972 0.02568061 -0.00211237 + 104 4 H -0.00628022 -0.00767305 -0.01263926 + 105 5 C -0.06049448 -0.02600722 -0.02888977 + 106 4 H 0.03552499 -0.03363100 -0.01865081 + 107 4 H -0.00013071 0.01772206 -0.02627716 + 108 4 H 0.02125179 0.00350880 0.01037820 + 109 1 I 0.01565454 -0.00375095 0.00138996 + 110 5 C 0.00820210 -0.02329889 -0.02314918 + 111 4 H -0.02556873 0.01024331 -0.01735426 + 112 4 H -0.03334832 -0.02064932 0.03063935 + 113 5 C 0.05362232 0.03283574 0.06770005 + 114 4 H -0.01145804 0.03376189 -0.01092694 + 115 4 H 0.01407958 -0.03913931 0.01920300 + 116 4 H -0.02263646 0.02160079 0.02576134 + SUM OF ATOMIC FORCES 0.00050172 -0.00032468 0.00012923 0.00061142 + + MD_VEL| Centre of mass motion (COM) + MD_VEL| VCOM [a.u.] 0.0000000452 -0.0000000541 0.0000000533 + + MD| *************************************************************************** + MD| Step number 3 + MD| Time [fs] 3.000000 + MD| Conserved quantity [hartree] -0.511138928254E+03 + MD| --------------------------------------------------------------------------- + MD| Instantaneous Averages + MD| CPU time per MD step [s] 34.997188 80.415182 + MD| Energy drift per atom [K] -0.142993069796E+03 -0.103031104869E+03 + MD| Potential energy [hartree] -0.511858156598E+03 -0.511833352353E+03 + MD| Kinetic energy [hartree] 0.710048506207E+00 0.677835961886E+00 + MD| Temperature [K] 1299.798939 1240.831375 + MD| Pressure [bar] 3.070235305238E+04 4.355909655652E+04 + MD| *************************************************************************** + MD| Estimated peak process memory after this step [MiB] 240 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 13 x 8 x 8 119808 0.0% 100.0% 0.0% + flops 5 x 8 x 8 245760 0.0% 100.0% 0.0% + flops 17 x 8 x 8 470016 0.0% 100.0% 0.0% + flops 40 x 8 x 8 2478080 0.0% 100.0% 0.0% + flops 64 x 8 x 8 7929856 0.0% 100.0% 0.0% + flops 13 x 32 x 32 9584640 0.0% 100.0% 0.0% + flops 380 x 8 x 8 14737920 0.0% 100.0% 0.0% + flops 381 x 8 x 8 14776704 0.0% 100.0% 0.0% + flops 383 x 8 x 8 14854272 0.0% 100.0% 0.0% + flops 13 x 13 x 8 14974752 0.0% 100.0% 0.0% + flops 5 x 32 x 32 19660800 0.0% 100.0% 0.0% + flops 40 x 8 x 167 26292480 0.0% 100.0% 0.0% + flops 40 x 8 x 173 27237120 0.0% 100.0% 0.0% + flops 13 x 5 x 8 28354560 0.0% 100.0% 0.0% + flops 5 x 13 x 8 28354560 0.0% 100.0% 0.0% + flops 40 x 8 x 182 28654080 0.0% 100.0% 0.0% + flops 17 x 32 x 32 37601280 0.0% 100.0% 0.0% + flops 40 x 8 x 32 49561600 0.0% 100.0% 0.0% + flops 40 x 32 x 8 49561600 0.0% 100.0% 0.0% + flops 17 x 13 x 8 52721760 0.0% 100.0% 0.0% + flops 13 x 17 x 8 55734432 0.0% 100.0% 0.0% + flops 13 x 8 x 13 57238272 0.0% 100.0% 0.0% + flops 5 x 5 x 8 59072000 0.0% 100.0% 0.0% + flops 380 x 8 x 167 70059840 0.0% 100.0% 0.0% + flops 381 x 8 x 167 70244208 0.0% 100.0% 0.0% + flops 383 x 8 x 167 70612944 0.0% 100.0% 0.0% + flops 380 x 8 x 173 72576960 0.0% 100.0% 0.0% + flops 381 x 8 x 173 72767952 0.0% 100.0% 0.0% + flops 383 x 8 x 173 73149936 0.0% 100.0% 0.0% + flops 380 x 8 x 182 76352640 0.0% 100.0% 0.0% + flops 381 x 8 x 182 76553568 0.0% 100.0% 0.0% + flops 383 x 8 x 182 76955424 0.0% 100.0% 0.0% + flops 64 x 8 x 167 84135936 0.0% 100.0% 0.0% + flops 64 x 8 x 173 87158784 0.0% 100.0% 0.0% + flops 64 x 8 x 182 91693056 0.0% 100.0% 0.0% + flops 5 x 17 x 8 110850880 0.0% 100.0% 0.0% + flops 17 x 5 x 8 111623360 0.0% 100.0% 0.0% + flops 13 x 8 x 5 117411840 0.0% 100.0% 0.0% + flops 5 x 8 x 13 117411840 0.0% 100.0% 0.0% + flops 64 x 32 x 8 158597120 0.0% 100.0% 0.0% + flops 64 x 8 x 32 158597120 0.0% 100.0% 0.0% + flops 17 x 17 x 8 218650464 0.0% 100.0% 0.0% + flops 13 x 8 x 17 224550144 0.0% 100.0% 0.0% + flops 17 x 8 x 13 224550144 0.0% 100.0% 0.0% + flops 5 x 8 x 5 240844800 0.0% 100.0% 0.0% + flops 380 x 8 x 32 294758400 0.0% 100.0% 0.0% + flops 380 x 32 x 8 294758400 0.0% 100.0% 0.0% + flops 381 x 32 x 8 295534080 0.0% 100.0% 0.0% + flops 381 x 8 x 32 295534080 0.0% 100.0% 0.0% + flops 383 x 8 x 32 297085440 0.0% 100.0% 0.0% + flops 383 x 32 x 8 297085440 0.0% 100.0% 0.0% + flops 13 x 13 x 32 299495040 0.0% 100.0% 0.0% + flops 17 x 8 x 5 460615680 0.0% 100.0% 0.0% + flops 5 x 8 x 17 460615680 0.0% 100.0% 0.0% + flops 40 x 32 x 167 525849600 0.0% 100.0% 0.0% + flops 40 x 32 x 173 544742400 0.0% 100.0% 0.0% + flops 13 x 5 x 32 567091200 0.0% 100.0% 0.0% + flops 5 x 13 x 32 567091200 0.0% 100.0% 0.0% + flops 40 x 32 x 182 573081600 0.0% 100.0% 0.0% + flops 17 x 8 x 17 880927488 0.0% 100.0% 0.0% + flops 40 x 32 x 32 991232000 0.0% 100.0% 0.0% + flops 17 x 13 x 32 1054435200 0.0% 100.0% 0.0% + flops 13 x 17 x 32 1114688640 0.0% 100.0% 0.0% + flops 13 x 32 x 13 1144765440 0.0% 100.0% 0.0% + flops 5 x 5 x 32 1181440000 0.0% 100.0% 0.0% + flops 380 x 32 x 167 1401196800 0.0% 100.0% 0.0% + flops 381 x 32 x 167 1404884160 0.0% 100.0% 0.0% + flops 383 x 32 x 167 1412258880 0.0% 100.0% 0.0% + flops 380 x 32 x 173 1451539200 0.0% 100.0% 0.0% + flops 381 x 32 x 173 1455359040 0.0% 100.0% 0.0% + flops 383 x 32 x 173 1462998720 0.0% 100.0% 0.0% + flops 380 x 32 x 182 1527052800 0.0% 100.0% 0.0% + flops 381 x 32 x 182 1531071360 0.0% 100.0% 0.0% + flops 383 x 32 x 182 1539108480 0.0% 100.0% 0.0% + flops 64 x 32 x 167 1682718720 0.0% 100.0% 0.0% + flops 64 x 32 x 173 1743175680 0.0% 100.0% 0.0% + flops 64 x 32 x 182 1833861120 0.0% 100.0% 0.0% + flops 5 x 17 x 32 2217017600 0.0% 100.0% 0.0% + flops 17 x 5 x 32 2232467200 0.0% 100.0% 0.0% + flops 13 x 32 x 5 2348236800 0.0% 100.0% 0.0% + flops 5 x 32 x 13 2348236800 0.0% 100.0% 0.0% + flops 64 x 32 x 32 3171942400 0.0% 100.0% 0.0% + flops 17 x 17 x 32 4373009280 0.0% 100.0% 0.0% + flops 13 x 32 x 17 4491002880 0.0% 100.0% 0.0% + flops 17 x 32 x 13 4491002880 0.0% 100.0% 0.0% + flops 5 x 32 x 5 4816896000 0.0% 100.0% 0.0% + flops 380 x 32 x 32 5895168000 0.0% 100.0% 0.0% + flops 381 x 32 x 32 5910681600 0.0% 100.0% 0.0% + flops 383 x 32 x 32 5941708800 0.0% 100.0% 0.0% + flops 17 x 32 x 5 9212313600 0.0% 100.0% 0.0% + flops 5 x 32 x 17 9212313600 0.0% 100.0% 0.0% + flops 17 x 32 x 17 17618549760 0.0% 100.0% 0.0% + flops inhomo. stacks 42816095232 100.0% 0.0% 0.0% + flops total 160.888260E+09 26.6% 73.4% 0.0% + flops max/rank 10.709068E+09 28.9% 71.1% 0.0% + matmuls inhomo. stacks 1016646 100.0% 0.0% 0.0% + matmuls total 14882220 6.8% 93.2% 0.0% + number of processed stacks 354888 11.5% 88.5% 0.0% + average stack size 25.0 44.1 0.0 + marketing flops 167.021085E+09 + ------------------------------------------------------------------------------- + # multiplications 1332 + max memory usage/rank 251.600896E+06 + # max total images/rank 2 + # max 3D layers 1 + # MPI messages exchanged 215784 + MPI messages size (bytes): + total size 18.661224E+09 + min size 0.000000E+00 + max size 661.824000E+03 + average size 86.481039E+03 + MPI breakdown and total messages size (bytes): + size <= 128 1332 0 + 128 < size <= 8192 63996 381914112 + 8192 < size <= 32768 48396 737555456 + 32768 < size <= 131072 82620 6234342400 + 131072 < size <= 4194304 19440 11307479040 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 18 Suggested: 16 36 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 93 12. + MP_Allreduce 7277 11. + MP_Alltoall 4704 13896. + MP_ISend 30624 38479. + MP_IRecv 30624 37802. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 3 collocate general REF 10127069 23.58% + 3 integrate general REF 9530814 22.19% + 4 collocate general REF 8481798 19.75% + 4 integrate general REF 7975416 18.57% + 2 collocate general REF 2851810 6.64% + 2 integrate general REF 2681537 6.24% + 6 integrate general REF 604607 1.41% + 7 integrate general REF 506382 1.18% + 5 integrate general REF 170273 0.40% + 0 collocate general REF 16704 0.04% + 0 integrate general REF 8352 0.02% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 240 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 927237 cutoff [a.u.] 200.00 + count for grid 2: 840837 cutoff [a.u.] 66.67 + count for grid 3: 823914 cutoff [a.u.] 22.22 + count for grid 4: 1035155 cutoff [a.u.] 7.41 + total gridlevel count : 3627143 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 1606 635311. + MP_Allreduce 4605 282. + MP_Sync 62 + MP_Alltoall 1329 6113898. + MP_SendRecv 3689 108238. + MP_ISendRecv 3417 116309. + MP_Wait 5367 + MP_comm_split 29 + MP_ISend 1350 978044. + MP_IRecv 1350 978044. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 2023.1, the CP2K developers group (2023). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; + Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). + A look at the density functional theory zoo with the advanced GMTKN55 database + for general main group thermochemistry, kinetics and noncovalent interactions. + https://doi.org/10.1039/C7CP04913G + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://doi.org/10.1002/9781118670712.ch8 + + Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. + Proceedings of Intl. Supercomputing Conference, 981-991 (2016). + LIBXSMM: Accelerating Small Matrix Multiplications + by Runtime Code Generation. + https://doi.org/10.1109/SC.2016.83 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://doi.org/10.1063/1.2770708 + + Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. + PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). + Efficient and accurate Car-Parrinello-like approach to + Born-Oppenheimer molecular dynamics. + https://doi.org/10.1103/PhysRevLett.98.066401 + + Bussi, G; Donadio, D; Parrinello, M. + JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007). + Canonical sampling through velocity rescaling. + https://doi.org/10.1063/1.2408420 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for + molecular dynamics of polarizable molecules. + https://doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + Zhang, YK; Yang, WT. + PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998). + Comment on Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.80.890 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.028 0.032 241.524 241.526 + qs_mol_dyn_low 1 2.0 0.006 0.009 241.259 241.260 + qs_forces 4 3.8 0.001 0.001 241.210 241.211 + qs_energies 4 4.8 0.009 0.010 215.649 215.651 + scf_env_do_scf 4 5.8 0.000 0.001 206.478 206.479 + scf_env_do_scf_inner_loop 63 6.4 0.001 0.004 195.430 195.431 + rebuild_ks_matrix 67 8.3 0.000 0.000 133.077 133.082 + qs_ks_build_kohn_sham_matrix 67 9.3 0.016 0.016 133.076 133.082 + sum_up_and_integrate 67 10.3 0.059 0.060 118.857 118.865 + integrate_v_rspace 67 11.3 0.002 0.002 118.798 118.805 + grid_integrate_task_list 67 12.3 113.116 116.230 113.116 116.230 + velocity_verlet 3 3.0 0.009 0.009 114.357 114.358 + qs_ks_update_qs_env 69 7.4 0.000 0.000 113.508 113.514 + qs_rho_update_rho_low 67 7.5 0.000 0.000 96.213 96.220 + calculate_rho_elec 67 8.5 0.058 0.059 96.213 96.220 + grid_collocate_task_list 67 9.5 90.947 92.984 90.947 92.984 + qs_ks_update_qs_env_forces 4 4.8 0.000 0.000 19.585 19.585 + qs_vxc_create 67 10.3 0.001 0.001 12.397 12.486 + xc_vxc_pw_create 67 11.3 0.286 0.297 12.396 12.485 + pw_transfer 1277 12.5 0.057 0.061 11.110 11.207 + fft_wrap_pw1pw2 1143 13.6 0.010 0.011 10.944 11.047 + init_scf_loop 6 6.5 0.008 0.008 11.045 11.045 + fft_wrap_pw1pw2_200 741 15.0 0.916 0.938 10.498 10.605 + fft3d_ps 1143 15.6 5.339 5.965 7.815 7.987 + xc_rho_set_and_dset_create 67 12.3 0.084 0.094 7.632 7.651 + density_rs2pw 67 9.5 0.003 0.003 5.096 6.986 + xc_pw_derive 402 13.3 0.003 0.003 6.509 6.650 + rs_pw_transfer 552 11.8 0.006 0.006 4.528 6.348 + build_core_hamiltonian_matrix_ 4 4.8 0.000 0.000 5.446 5.968 + init_scf_run 4 5.8 0.000 0.000 5.910 5.910 + scf_env_initial_rho_setup 4 6.8 0.001 0.001 5.910 5.910 + mp_alltoall_d11v 1074 13.9 3.189 5.745 3.189 5.745 + rs_gather_matrices 67 12.3 0.021 0.023 3.152 5.708 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-09-26 17:09:46.590 + ***** ** *** *** ** PROGRAM RAN ON n1 + ** **** ****** PROGRAM RAN BY haorui + ***** ** ** ** ** PROGRAM PROCESS ID 142972 + **** ** ******* ** PROGRAM STOPPED IN /home/haorui/GMY/MeHdabco_RbI3/nvt