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===============================================================
Materials Studio DMol^3 version 2020
compiled on Oct 17 2019 19:55:04
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Density Functional Theory Electronic Structure Program
Copyright (c) 2019, Dassault Systemes, all rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
===============================================================
DATE: May 18 16:10:38 2024
Job started on host DESKTOP-40G7NI3
This run uses 8 processors
Message: License checkout of MS_dmol successful
Message: License checkout of MS_dsolid successful
Basis set is read from file:
D:\MS2020\Materials Studio 20.1 x64 Server\share\Resources\Quantum\DMol3\BASFILE_v3.5
parallel run with 8 processors
no INCOOR file: try ZMAT
no ZMAT file: try CAR
Geometry is read from file: CuO__1_1_1_.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$cell vectors
16.35198913218203 0.00000000000000 0.00000000000000
-7.57230239468089 33.98462000162537 0.00000000000000
0.00000000000000 0.00000000000000 38.61315185721902
$coordinates
Cu 2.10579681297190 9.91979001526571 9.50176277319008
Cu 3.01131937936432 9.95017535248704 0.76551210394641
Cu 1.72629872820668 1.43881667324439 5.13363743856824
Cu 4.27337361633790 4.28606467873238 0.76551210394641
Cu 0.46424448934338 7.10292734699905 5.13363743856824
Cu 3.36785104994548 4.25567933962133 9.50176277319008
O 3.15306407560059 4.76452599345384 5.89914954251465
O -0.65606504950421 7.58138866172050 10.26727487713649
O 1.51151175386179 1.94766332518717 1.53102420978254
O 3.22610635370921 9.44132870054426 4.36812533462184
O 1.94108570255157 0.92997001941188 8.73625066735395
O 1.58455403008069 6.62446603227759 0.00000000000000
Cu 7.55647825981549 9.91979001526571 9.50176277319008
Cu 8.46200082620791 9.95017535248704 0.76551210394641
Cu 7.17698017505027 1.43881667324439 5.13363743856824
Cu 9.72405506507122 4.28606467873238 0.76551210394641
Cu 5.91492593807670 7.10292734699905 5.13363743856824
Cu 8.81853249867880 4.25567933962133 9.50176277319008
O 8.60374552433391 4.76452599345384 5.89914954251465
O 4.79461639733938 7.58138866172050 10.26727487713649
O 6.96219320070538 1.94766332518717 1.53102420978254
O 8.67678780055281 9.44132870054426 4.36812533462184
O 7.39176714939516 0.92997001941188 8.73625066735395
O 7.03523547881401 6.62446603227759 0.00000000000000
Cu 13.00715970854881 9.91979001526571 9.50176277319008
Cu 13.91268227494123 9.95017535248704 0.76551210394641
Cu 12.62766162378359 1.43881667324439 5.13363743856824
Cu 15.17473651191481 4.28606467873238 0.76551210394641
Cu 11.36560738681001 7.10292734699905 5.13363743856824
Cu 14.26921394552239 4.25567933962133 9.50176277319008
O 14.05442697117750 4.76452599345384 5.89914954251465
O 10.24529784607270 7.58138866172050 10.26727487713649
O 12.41287464943870 1.94766332518717 1.53102420978254
O 14.12746924928612 9.44132870054426 4.36812533462184
O 12.84244859812848 0.92997001941188 8.73625066735395
O 12.48591692754733 6.62446603227759 0.00000000000000
Cu -0.41831166286498 21.24801136466476 9.50176277319008
Cu 0.48721090352744 21.27839670188609 0.76551210394641
Cu -0.79780974763020 12.76703802075371 5.13363743856824
Cu 1.74926514050102 15.61428602813143 0.76551210394641
Cu -2.05986398460378 18.43114869639809 5.13363743856824
Cu 0.84374257599832 15.58390068902037 9.50176277319008
O 0.62895560165343 16.09274734096316 5.89914954251465
O -3.18017352534109 18.90961000922982 10.26727487713649
O -1.01259672197509 13.27588467269649 1.53102420978254
O 0.70199787787233 20.76955004994331 4.36812533462184
O -0.58302277328531 12.25819136881092 8.73625066735395
O -0.93955444386646 17.95268738167664 0.00000000000000
Cu 5.03236978586834 21.24801136466476 9.50176277319008
Cu 5.93789235226076 21.27839670188609 0.76551210394641
Cu 4.65287170110312 12.76703802075371 5.13363743856824
Cu 7.19994658923434 15.61428602813143 0.76551210394641
Cu 3.39081746412954 18.43114869639809 5.13363743856824
Cu 6.29442402284191 15.58390068902037 9.50176277319008
O 6.07963704849703 16.09274734096316 5.89914954251465
O 2.27050792339223 18.90961000922982 10.26727487713649
O 4.43808472675823 13.27588467269649 1.53102420978254
O 6.15267932660565 20.76955004994331 4.36812533462184
O 4.86765867544801 12.25819136881092 8.73625066735395
O 4.51112700486685 17.95268738167664 0.00000000000000
Cu 10.48305123460165 21.24801136466476 9.50176277319008
Cu 11.38857380099408 21.27839670188609 0.76551210394641
Cu 10.10355314983644 12.76703802075371 5.13363743856824
Cu 12.65062803796766 15.61428602813143 0.76551210394641
Cu 8.84149891286286 18.43114869639809 5.13363743856824
Cu 11.74510547157523 15.58390068902037 9.50176277319008
O 11.53031849723034 16.09274734096316 5.89914954251465
O 7.72118937212555 18.90961000922982 10.26727487713649
O 9.88876617549155 13.27588467269649 1.53102420978254
O 11.60336077533897 20.76955004994331 4.36812533462184
O 10.31834012418133 12.25819136881092 8.73625066735395
O 9.96180845171045 17.95268738167664 0.00000000000000
Cu -2.94242013681213 32.57623271217408 9.50176277319008
Cu -2.03689757041971 32.60661805128514 0.76551210394641
Cu -3.32191822157735 24.09525937015275 5.13363743856824
Cu -0.77484333344613 26.94250737753048 0.76551210394641
Cu -4.58397245855093 29.75937004390742 5.13363743856824
Cu -1.68036589983856 26.91212203841942 9.50176277319008
O -1.89515287418345 27.42096869036220 5.89914954251465
O -5.70428199928824 30.23783135862887 10.26727487713649
O -3.53670519592224 24.60410602209554 1.53102420978254
O -1.82211059607482 32.09777139934236 4.36812533462184
O -3.10713124723246 23.58641271820997 8.73625066735395
O -3.46366291781362 29.28090873107569 0.00000000000000
Cu 2.50826131192118 32.57623271217408 9.50176277319008
Cu 3.41378387831360 32.60661805128514 0.76551210394641
Cu 2.12876322715596 24.09525937015275 5.13363743856824
Cu 4.67583811528718 26.94250737753048 0.76551210394641
Cu 0.86670898829266 29.75937004390742 5.13363743856824
Cu 3.77031554889476 26.91212203841942 9.50176277319008
O 3.55552857454987 27.42096869036220 5.89914954251465
O -0.25360055055493 30.23783135862887 10.26727487713649
O 1.91397625281107 24.60410602209554 1.53102420978254
O 3.62857085265849 32.09777139934236 4.36812533462184
O 2.34355020150085 23.58641271820997 8.73625066735395
O 1.98701852902997 29.28090873107569 0.00000000000000
Cu 7.95894276065450 32.57623271217408 9.50176277319008
Cu 8.86446532515720 32.60661805128514 0.76551210394641
Cu 7.57944467399956 24.09525937015275 5.13363743856824
Cu 10.12651956402050 26.94250737753048 0.76551210394641
Cu 6.31739043702598 29.75937004390742 5.13363743856824
Cu 9.22099699762808 26.91212203841942 9.50176277319008
O 9.00621002328319 27.42096869036220 5.89914954251465
O 5.19708089628867 30.23783135862887 10.26727487713649
O 7.36465769965467 24.60410602209554 1.53102420978254
O 9.07925229950209 32.09777139934236 4.36812533462184
O 7.79423164834445 23.58641271820997 8.73625066735395
O 7.43769997776329 29.28090873107569 0.00000000000000
C -6.80246463856225 -15.24661475463524 16.74687581236255
C -9.22606436626239 -13.99039616956989 17.72031022995822
C -4.46063366453649 -13.84922688171061 17.72801298608001
C -6.72091140437297 -18.04125175868212 17.51032091119673
H -6.80229928374686 -15.13840909529961 14.66147807890445
H -10.93160019165360 -14.94773615825559 17.01296638301870
H -9.33610034251309 -11.98864182266860 17.16663230880010
H -9.28041130224726 -14.06901913206879 19.79860627059339
H -4.40844095019369 -13.92469375213692 19.80648123556722
H -4.46749699297519 -11.84441618626106 17.17450183136269
H -2.69914299945133 -14.70386100761390 17.02627317676621
H -5.00835626121033 -18.98664416748160 16.80386801910253
H -8.37221010387472 -19.08629368360547 16.79843074791761
H -6.71925120627284 -18.21043877802608 19.58392226742505
$end
______________________________________________________________________>8
N_atoms = 122 N_atom_types = 4
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
#Warning: no global confinement specs in BASFILE
<--
# Task parameters <--
Calculate optimize <--
Opt_energy_convergence 1.0000e-05 <--
Opt_gradient_convergence 2.0000e-03 A <--
Opt_displacement_convergence 5.0000e-03 A <--
Opt_iterations 1000 <--
Opt_max_displacement 0.3000 A <--
Opt_coordinate_system cartesian <--
Symmetry on <--
Max_memory 2048 <--
File_usage smart <--
Scf_density_convergence 1.000000e-06 <--
Scf_charge_mixing 2.000000e-01 <--
Scf_diis 6 pulay <--
Scf_iterations 5000 <--
<--
# Electronic parameters <--
Spin_polarization restricted <--
Charge 0 <--
Basis dnp <--
Pseudopotential dspp <--
Functional pbe <--
Aux_density hexadecapole <--
Integration_grid fine <--
Occupation thermal 0.0050 <--
Cutoff_Global 4.4000 angstrom <--
<--
# Kpoint definition file (intervals/offset): <--
Kpoints file 2 1 1 0.0000 0.0000 0.0000 <--
CuO__1_1_1_.kpoints
<--
# Calculated properties <--
Mulliken_analysis charge <--
Hirshfeld_analysis charge <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996)
The Generation and Use of Delocalized Internal Coordinates in Geometry optimization;
Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996)
Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)
Hardness conserving semilocal pseudopotentials; Delley: Phys. Rev. B 66, 155125 (2002)
Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)
Fractional occupations, iterative stability:
Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),
Elsevier, Seminario Politzer eds.
Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Parallel eigenvalue solution:
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations:
Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011)
Thermal smearing overrode tetrahedra Bloechl correction
Warning: Mulliken option is state by state for k-points
Warning: Existing Hessian file deleted.
Calculation is Spin_restricted
The point group of the crystal is:
monoclinic of order 1
without inversion symmetry
Lattice:
translation vector [a0] 1 16.351989132 0.000000000 0.000000000
translation vector [a0] 2 -7.572302395 33.984620002 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 38.613151857
Cell volume 21457.952 a0^3
Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 8.31, e_ref= -0.041548 Ha
rcore= 0.00 zval= 1.00 1.00
n=1 L=0 occ= 1.00 e= -0.236323Ha -6.4307eV
n=1 L=0 occ= 0.00 e= -0.844991Ha -22.9934eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Carbon nbas= 2, z= 6, nrfn= 7, rcut= 8.31, e_ref= -0.046948 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -10.035402Ha -273.0773eV
n=2 L=0 occ= 2.00 e= -0.500444Ha -13.6178eV
n=2 L=1 occ= 2.00 e= -0.189427Ha -5.1546eV
n=2 L=0 occ= 0.00 e= -1.483229Ha -40.3607eV
n=2 L=1 occ= 0.00 e= -1.167420Ha -31.7671eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388789Ha -37.7909eV eliminated
Oxygen nbas= 3, z= 8, nrfn= 7, rcut= 8.31, e_ref= -0.056024 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.897346Ha -514.2232eV
n=2 L=0 occ= 2.00 e= -0.877891Ha -23.8886eV
n=2 L=1 occ= 4.00 e= -0.331143Ha -9.0109eV
n=2 L=0 occ= 0.00 e= -2.141943Ha -58.2853eV
n=2 L=1 occ= 0.00 e= -1.589272Ha -43.2463eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388789Ha -37.7909eV eliminated
Copper nbas= 4, z= 29, nrfn= 7, rcut= 8.31, e_ref= -0.013579 Ha
DSPP: PWC_PBE s 01d21 release rcore= 0.59 zval= 19.00 29.00
n=3 L=0 occ= 2.00 e= -4.306031Ha -117.1731eV
n=3 L=1 occ= 6.00 e= -2.754212Ha -74.9459eV
n=3 L=2 occ=10.00 e= -0.173637Ha -4.7249eV
n=4 L=0 occ= 1.00 e= -0.156908Ha -4.2697eV
n=3 L=2 occ= 0.00 e= -1.089153Ha -29.6374eV
n=4 L=0 occ= 0.00 e= -0.819907Ha -22.3108eV
n=4 L=1 occ= 0.00 e= -0.562151Ha -15.2969eV
Note: calculation of reference xc derivative is turned on
for pseudopotential with core density correction
Kpoints mesh: 2 1 1 0 0 0 0 0 2
Parameters for generating k-points: 2 1 1 0.00 0.00 0.00 2
Total number of symmetry-unique k points: 1
Total number of symmetry-unique tetrahedra: 1
Symmetry orbitals C1
n norb representation
1 1888 a
total number of valence orbitals: 1888
cell charge= 0.000000 active electron number 1492.0
(without charge= 1492.0 )
electron temperature= 0.005_Ha 0.14_eV 1579._K
matrix diagonalization has max memory requirements 343.3 MB 16.4 7.4 319.5
population matrix assembly has max memory requirements 315.0 MB 16.4 7.4 291.2
real array elements, matrices vectors etc: 175.1 MB
integer arrays : 3.6 MB
min recommended for all-incl workspace : 187.1 MB
Total memory allocated for arrays : 343.4 MB
Memory for temporary file storage on disk : 208.3 MB
Total memory allocated : 551.6 MB
Max memory requested : 2048.0 MB
DMol3.pl message: DMol3 job finished in 4 hr 47 min 13 sec.
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发表于 Post on 2024-5-18 21:24:10
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