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标题: 想用multiwfn做周期性体系（合金表面）的CDA分析，加载molden文件时闪退 [打印本页]

作者
Author: solar12138 时间: 2025-6-4 14:51
标题: 想用multiwfn做周期性体系（合金表面）的CDA分析，加载molden文件时闪退
本帖最后由 solar12138 于 2025-6-4 22:25 编辑

想做一下CO在铜表面吸附的CDA分析，CO片段和Cu片段都能导入。导入*CO时就会闪退，而且可以观察到（如下图）*CO的molden文件大了很多。是不是因为文件太大了，该怎么办呢

体系有64个铜原子，我是在自己电脑上做的，32G内存，12核24线程
molden文件链接如下（蓝奏网盘）
https://wwwe.lanzouq.com/it2lH2y1rdra
密码:5bqc

作者
Author: sobereva 时间: 2025-6-4 16:48
Multiwfn FAQ
http://sobereva.com/452
搜闪退

具体通过网盘提供压缩后的molden文件才能判断

作者
Author: solar12138 时间: 2025-6-4 22:26

sobereva 发表于 2025-6-4 16:48
Multiwfn FAQ
http://sobereva.com/452
搜闪退

老师老师，我压缩后传到网盘了

，太麻烦老师了

作者
Author: sobereva 时间: 2025-6-5 00:40
molden文件有严重问题，居然轨道能量从大变小了，下图第一列是行号
(, 下载次数 Times of downloads: 66)

怀疑你做了什么魔幻的事，诸如自行合并molden文件。要么就是CP2K的bug，没CP2K输入文件没法判断

作者
Author: solar12138 时间: 2025-6-7 21:54

sobereva 发表于 2025-6-5 00:40
molden文件有严重问题，居然轨道能量从大变小了，下图第一列是行号

老师我的CP2K的输入文件是这样，我之前没有使用过CP2K，十分抱歉因为一些很低级的问题打扰到老师

#Generated by Multiwfn (http://sobereva.com/multiwfn)
&GLOBAL
  PROJECT top-cu
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY_FORCE
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A 10.14860000    0.00000000    0.00000000
   B    0.00000000 10.14860000    0.00000000
   C    0.00000000    0.00000000 23.38209900
   PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
   Cu       0.00000000 0.00000000 3.48814153
   Cu       2.53715000 2.53715000 3.48814153
   Cu       0.00010149 10.14854926 7.03228318
   Cu       2.53767773 2.53751535 7.01939965
   Cu       2.53715000 0.00000000 3.48814153
   Cu       10.14860000 2.53715000 3.48814153
   Cu       2.54084409 10.14847822 7.02438004
   Cu       0.00025372 2.54057008 7.02433327
   Cu       3.80572500 1.26857500 1.69426689
   Cu       1.26857500 3.80572500 1.69426689
   Cu       3.80616139 1.27134557 5.27444036
   Cu       1.27171092 3.80593812 5.27434684
   Cu       1.26857500 1.26857500 1.69426689
   Cu       3.80572500 3.80572500 1.69426689
   Cu       1.26745865 1.26718464 5.27663828
   Cu       3.81778154 3.81716247 5.28699655
   Cu       5.07430000 0.00000000 3.48814153
   Cu       7.61145000 2.53715000 3.48814153
   Cu       5.07447253 10.14832599 7.02664810
   Cu       7.61143985 2.53722104 7.01907230
   Cu       7.61145000 0.00000000 3.48814153
   Cu       5.07430000 2.53715000 3.48814153
   Cu       7.60809081 10.14846807 7.02440342
   Cu       5.07441163 2.51765454 7.03562682
   Cu       8.88002500 1.26857500 1.69426689
   Cu       6.34287500 3.80572500 1.69426689
   Cu       8.88154729 1.26711360 5.27649799
   Cu       6.33190436 3.81683772 5.28624832
   Cu       6.34287500 1.26857500 1.69426689
   Cu       8.88002500 3.80572500 1.69426689
   Cu       6.34263143 1.27131512 5.27448713
   Cu       8.87735592 3.80599901 5.27444036
   Cu       0.00000000 5.07430000 3.48814153
   Cu       2.53715000 7.61145000 3.48814153
   Cu       0.00050743 5.07420866 7.02641428
   Cu       2.53779951 7.61085123 7.01951656
   Cu       2.53715000 5.07430000 3.48814153
   Cu       10.14860000 7.61145000 3.48814153
   Cu       2.51857806 5.07422896 7.03539300
   Cu       0.00025372 7.60785740 7.02430989
   Cu       3.80572500 6.34287500 1.69426689
   Cu       1.26857500 8.88002500 1.69426689
   Cu       3.81791347 6.33089965 5.28732390
   Cu       1.26749925 8.88121239 5.27670843
   Cu       1.26857500 6.34287500 1.69426689
   Cu       3.80572500 8.88002500 1.69426689
   Cu       1.27173121 6.34254010 5.27434684
   Cu       3.80615124 8.87698042 5.27439360
   Cu       5.07430000 5.07430000 3.48814153
   Cu       7.61145000 7.61145000 3.48814153
   Cu       5.07494951 5.07410718 7.12665334
   Cu       7.61130792 7.61109480 7.01925936
   Cu       7.61145000 5.07430000 3.48814153
   Cu       5.07430000 7.61145000 3.48814153
   Cu       7.63119918 5.07422896 7.03550991
   Cu       5.07442178 7.63036699 7.03555668
   Cu       8.88002500 6.34287500 1.69426689
   Cu       6.34287500 8.88002500 1.69426689
   Cu       8.87733562 6.34248935 5.27444036
   Cu       6.34267203 8.87702101 5.27441698
   Cu       6.34287500 6.34287500 1.69426689
   Cu       8.88002500 8.88002500 1.69426689
   Cu       6.33176228 6.33121426 5.28659906
   Cu       8.88151684 8.88128343 5.27656814
   C          5.09327788 5.06529819 8.95807962
   O          5.09772297 5.06269000 10.11677954
&END COORD
&KIND Cu
   ELEMENT Cu
   BASIS_SET DZVP-MOLOPT-SR-GTH-q11
   POTENTIAL GTH-PBE
&END KIND
&KIND C
   ELEMENT C
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND O
   ELEMENT O
   BASIS_SET DZVP-MOLOPT-SR-GTH-q6
   POTENTIAL GTH-PBE
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME top-cu-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
   EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
   PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
   PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
&END XC
&MGRID
   CUTOFF  400
   REL_CUTOFF  55
&END MGRID
&SCF
   MAX_SCF 128
   EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF
#    SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
#    IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
   &DIAGONALIZATION
      ALGORITHM STANDARD #Algorithm for diagonalization
   &END DIAGONALIZATION
   &MIXING #How to mix old and new density matrices
      METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
      ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
      NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
   &END MIXING
   ADDED_MOS -1 #Number of virtual MOs to solve
   &PRINT
      &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file
      BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
      &END RESTART
   &END PRINT
&END SCF
&PRINT
   &MO_MOLDEN #Exporting .molden file containing wavefunction information
      NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9
   &END MO_MOLDEN
&END PRINT
  &END DFT
  &PRINT
&FORCES ON #Print atomic forces
&END FORCES
  &END PRINT
&END FORCE_EVAL

作者
Author: sobereva 时间: 2025-6-8 01:34

solar12138 发表于 2025-6-7 21:54
老师我的CP2K的输入文件是这样，我之前没有使用过CP2K，十分抱歉因为一些很低级的问题打扰到老师

#Gen ...

算导体要开smearing。并且这么小晶胞还不考虑k点根本没法用。太缺乏第一性原理计算常识。PS：十分推荐通过北京科音CP2K第一性原理计算培训班http://www.keinsci.com/KFP真正系统学一遍，免得犯各种低级错误

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