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标题: MS报错求解决Warning: Mulliken option is state by state for k-points [打印本页]

作者
Author: j837737403 时间: 2024-5-18 21:24
标题: MS报错求解决Warning: Mulliken option is state by state for k-points

   ===============================================================
   Materials Studio DMol^3 version 2020
   compiled on Oct 17 2019 19:55:04
   ===============================================================

   ===============================================================
   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.

作者
Author: 卡开发发 时间: 2024-5-19 10:56
不算是报错，可以忽视。

作者
Author: Mr_hppp 时间: 2024-5-19 11:23
这也没有报错，就正常结束了

作者
Author: j837737403 时间: 2024-5-20 20:29

卡开发发发表于 2024-5-19 10:56
不算是报错，可以忽视。

老师这不算报错吗，那为什么连Optimization step那个曲线还没出就结束了

作者
Author: 卡开发发 时间: 2024-5-21 13:44

j837737403 发表于 2024-5-20 20:29
老师这不算报错吗，那为什么连Optimization step那个曲线还没出就结束了

计算肯定是出问题了，因为自洽场都没进入，但是这个Warning不是报错信息，这问题有点奇怪，暂时判断不了。

作者
Author: j837737403 时间: 2024-5-22 07:55

卡开发发发表于 2024-5-21 13:44
计算肯定是出问题了，因为自洽场都没进入，但是这个Warning不是报错信息，这问题有点奇怪，暂时判断不了 ...

好的谢谢老师

作者
Author: NNNz 时间: 2024-8-1 17:11
贴主你好，我这边出现了和你同样的问题，你解决问题了吗，可以分享一下吗

欢迎光临计算化学公社 (http://bbs.keinsci.com/)