求助：CP2K在运行需要输出MOLDEN文件的任务时总是报错

yzy1995123 · 发表于 Post on 2024-1-4 13:28:28

各位老师好，我利用multifwn生成了CP2K的输入文件，该输入文件的任务为计算单点能并输出相应的molden文件。但在CP2K（ssmp版本）上运行时，一旦输入文件中包含输出molden文件的指令，任务就会报错。不输出molden文件时，则可以正常运行。
另外以防输入文件有问题，我额外运行了教程贴（http://sobereva.com/587）3.1部分的标准测试文件，也出现了同样的报错。
恳请各位老师解惑，这是出了什么问题？

下面是我的输入文件：
#Generated by Multiwfn
&GLOBAL
  PROJECT 1
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A 20.71349900    0.00000000    0.00000000
   B    2.86552715 28.11635966    0.00000000
   C    0.00000000    0.00000000 47.75609200
   PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
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   O       4.91732617 22.84496397 13.87562804
   O    15.27235006 22.84510455 13.87495946
   O       3.48085717 8.78253857 13.87061365
   O    11.66753433 20.39602905 14.08656670
   O    20.57609041 6.32932996 14.09974738
   O    10.22286163 6.33216971 14.09879226
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   O       7.19351304 27.41969250 14.09936533
   O    17.55123124 27.42025483 14.09821919
   O    15.39793728 6.32764298 14.10356787
   O    17.46898940 11.24392904 14.08809490
   O       1.92876587 11.24328237 14.09544933
   O    12.29307481 11.24713431 14.10366338
   O    13.72172459 25.30641068 14.09993841
   O       3.36387301 25.30413325 14.09850572
   Al    10.21924752 8.13887075 14.64330722
   Al    11.65298938 22.19384532 14.64173127
   Al    22.00818634 22.18999337 14.64407132
   Al    20.57763404 8.13156049 14.64330722
   Al    1.20972012 2.41072479 14.64469215
   Al    11.56632307 2.41030305 14.64392805
   Al    9.50148308 1.09844994 14.64335498
   Al    2.64252463 16.46727388 14.64488317
   Al    18.89308742 23.49259620 14.64536073
   Al    8.53760398 23.49627944 14.64516971
   Al    7.10357582 9.43930862 14.64779629
   Al    12.99526888 16.45175365 14.67062371
   Al    19.85816978 1.09864675 14.64259088
   Al    16.10891148 15.16351828 14.64459664
   Al    5.75591767 15.16155013 14.64502644
   Al    21.28741927 15.16177507 14.64493093
   Al    10.92615528 15.14633918 14.63585727
   Al    14.68162421 1.10561961 14.64579054
   Al    17.46833277 9.44369477 14.63108166
   Al    4.32465440 1.10691296 14.64516971
   Al    7.82205762 16.46867970 14.64841712
   Al    13.71704929 23.50536103 14.64469215
   Al    15.39784569 8.13130745 14.64922898
   Al    16.74676606 2.41657300 14.64254312
   Al    6.47140771 22.18473562 14.64364151
   Al    16.82776046 22.18124919 14.64416683
   Al    5.03914527 8.12801783 14.64158800
   Al    6.39048659 2.41671358 14.64426234
   Al    18.17400159 16.47579313 14.65486420
   Al    12.28655626 9.44690003 14.65166454
   Al    3.35917766 23.50288679 14.64364151
   Al    1.92789572 9.44318867 14.63905693
   Al    19.93177452 4.47190700 14.74450238
   Al    9.57998742 4.47100728 14.74263989
   Al    11.03517617 18.51366688 14.73036658
   Al    21.37040877 18.52834362 14.74373828
   Al    18.82767393 20.11739592 14.75051965
   Al    8.46680818 20.12456559 14.72582975
   Al    7.03863866 6.06857884 14.74435911
   Al    17.38933687 6.06590778 14.73934472
   Al    4.00660714 27.15314942 14.74450238
   Al    3.28308125 20.13322543 14.74297419
   Al    13.63280642 20.13929857 14.74283092
   Al    22.07536662 25.56423770 14.74497994
   Al    11.71889377 25.56735861 14.74512321
   Al    2.56444856 13.09851224 14.73614506
   Al    14.74672381 4.47733346 14.74693794
   Al    16.17066900 18.53739709 14.75386257
   Al    5.82569721 18.53365761 14.74865716
   Al    14.36649363 27.15303695 14.74493219
   Al    10.28989637 11.51117504 14.74440687
   Al    1.85373442 6.07178410 14.74392931
   Al    20.64406658 11.50375232 14.74283092
   Al    12.20768825 6.07870073 14.74684243
   Al    12.94137726 13.08656279 14.75562955
   Al    4.39563466 4.47921726 14.74421584
   Al    6.54993579 25.55549351 14.74450238
   Al    15.48660519 11.51038778 14.73084414
   Al    7.74916353 13.10239230 14.74717672
   Al    16.90822202 25.55431262 14.74416809
   Al    18.10581978 13.10107083 14.73509443
   Al    19.53444737 27.16256840 14.74392931
   Al    5.11877166 11.50040648 14.73939248
   Al    9.17725764 27.16414291 14.74388155
   O    21.69903893 16.87001261 15.38658304
   O    11.31659829 16.84881288 15.36595241
   O    20.26380562 2.81239511 15.38381318
   O       9.90795712 2.81107364 15.38429075
   O    17.06363494 7.72817508 15.38118660
   O       6.69802194 7.72494170 15.38553240
   O       1.52136175 7.73078990 15.38476831
   O    11.87416324 7.73452938 15.39116762
   O    17.23530922 23.89547552 15.38515035
   O       6.88027477 23.89584103 15.38830226
   O    12.57931461 14.73716180 15.39035577
   O       0.80347827 0.69590802 15.38309684
   O       5.43741488 9.83676148 15.37254275
   O    15.82037245 9.85022921 15.37111006
   O    17.77667522 14.75659021 15.36256172
   O       5.98241458 0.70588933 15.38643977
   O       8.13052024 21.77747015 15.38782470
   O       2.23442323 14.75372234 15.38472055
   O    16.33988750 0.70546758 15.38577118
   O    11.16076321 0.69506453 15.38252377
   O    13.30772245 21.79726406 15.38844553
   O       2.95393063 21.79234370 15.38519811
   O    18.48785816 21.77938206 15.38199845
   O       7.40994075 14.75779921 15.38739489
   O    22.41336878 23.90660960 15.38247601
   O       4.73083673 2.82094248 15.38314460
   O       6.16262799 16.87608575 15.38386094
   O    16.50016191 16.87411760 15.34775733
   O    12.05531818 23.90989921 15.38204621
   O    20.98399444 9.84632104 15.38452953
   O    10.62253119 9.84986370 15.36695528
   O    15.08903904 2.82097060 15.38534138
   O    18.66048009 5.27162062 15.63047340
   O       8.31109690 5.27215483 15.62923174
   O    20.11241561 19.33865711 15.63257467
   O       9.76700041 19.34723260 15.59064482
   O       4.55442996 19.33587359 15.62779906
   O    14.89839653 19.34113135 15.63133301
   O       3.12360543 5.27476965 15.63095096
   O    13.47419082 5.27221107 15.62999584
   O    19.37134586 12.29902356 15.62756028
   O       9.01710352 12.30411262 15.62932725
   O    20.80477710 26.36375450 15.62913623
   O    10.44536457 26.36282666 15.62923174
   O    15.64118770 26.35964951 15.62870642
   O       3.83733417 12.29815195 15.62039686
   O    14.21729325 12.28788948 15.62899296
   O       5.28074628 26.35756890 15.62846764
   H    18.93650610 16.58187616 18.11235750
   H       7.88805079 21.06778511 18.10939662
   H    17.08405949 14.70966400 17.80800793
   H       9.10245623 19.00626550 17.49315201
   H       5.99791428 12.47798419 17.54367796
   H    15.09228709 9.87334086 17.54434654
   H       3.88622018 11.25067697 17.77319374
   H    16.24482628 7.69825928 17.77687095
   C    17.88345980 16.66507247 18.37969610
   C       8.05829792 20.29936500 18.86661722
   C    16.93229773 15.68263063 18.25939851
   C       8.74117099 19.13267666 18.51436828
   C       5.91232791 11.69654620 18.30261777
   C    14.76685148 9.17068492 18.30916036
   C       4.70832107 11.00702060 18.44540849
   C    15.41083773 7.93868227 18.43867488
   H       7.06691082 21.39261341 20.44806020
   C       7.60316077 20.48330223 20.17374921
   H    13.90676819 18.30917660 17.84783651
   H    11.36943061 19.07644394 18.32902689
   C    13.08866609 17.69334397 18.20844276
   C    15.64639262 16.22761003 18.67540183
   C    11.79122212 18.08222134 18.43437683
   C       8.97998715 18.13080641 19.46447573
   C    13.17139555 16.29261505 18.54311745
   C    14.39326507 15.53901226 18.68753187
   C    11.05653765 16.90386471 18.80033176
   C       9.68326775 16.85685416 19.12311519
   H    16.48155387 13.77586346 19.66958815
   N    11.91481360 15.81604275 18.82191752
   C    14.39026804 14.11314732 18.91657009
   C    15.52587370 13.35718275 19.37970867
   H       6.86765511 16.52246629 19.63157430
   C       8.90950485 15.67877869 19.19933391
   C       7.48943810 15.65285540 19.44971910
   N    13.31296563 13.27688243 18.77229894
   Zn    11.33942150 13.84266794 18.85768683
   N       9.36663736 14.39436714 18.99188145
   C    15.14339204 12.04561081 19.44198261
   C       7.09956843 14.34460119 19.40616555
   C    13.76184893 11.99404540 19.05234066
   H    15.73822113 11.19992694 19.76997145
   C       8.27501849 13.56091390 19.11088963
   H       6.10374691 13.94951010 19.57288206
   N    10.75566728 11.86833716 18.90310287
   C       8.29703978 12.15391502 18.99837628
   C    12.99286094 10.81627921 18.98748789
   C       9.46815394 11.38560738 18.83060912
   C    11.59079511 10.77674761 18.81709415
   C       7.01309190 11.41777250 19.12937124
   C    13.68965615 9.51182071 19.14412787
   C       9.49757509 9.96016418 18.61432178
   C    10.81204262 9.58284263 18.60720613
   C       4.58044837 10.01960216 19.42330998
   H       8.62784430 9.32796783 18.46771058
   H    11.21629536 8.59050383 18.43824507
   C    14.99454190 7.02759975 19.41256486
   H       3.64017714 9.47875587 19.53692173
   H    15.49681340 6.06475501 19.51452412
   C    17.24662917 17.85509739 18.93118345
   C       7.84434417 19.49388753 21.13020822
   C    15.90580897 17.60070057 19.08615197
   C       8.52670890 18.32790209 20.78015607
   C       6.86459248 10.42205974 20.11410185
   C    13.28678848 8.58921048 20.12642292
   C       5.66319610 9.72969438 20.25760891
   C    13.93566786 7.36111601 20.26033101
   H    17.76232589 18.76980692 19.21619181
   H       7.50115509 19.62876171 22.15677318
   H    15.18379826 18.25716133 19.55951036
   H       8.71404573 17.55827298 21.53030876
   H       7.70029356 10.20677277 20.78044260
   H    12.46737888 8.84931492 20.79739602
   H       5.56973256 8.96608217 21.03092331
   H    13.61396920 6.66301491 21.03445726
&END COORD
&KIND O
   ELEMENT O
   BASIS_SET DZVP-MOLOPT-SR-GTH-q6
   POTENTIAL GTH-PBE
&END KIND
&KIND Al
   ELEMENT Al
   BASIS_SET DZVP-MOLOPT-SR-GTH-q3
   POTENTIAL GTH-PBE
&END KIND
&KIND H
   ELEMENT H
   BASIS_SET DZVP-MOLOPT-SR-GTH-q1
   POTENTIAL GTH-PBE
&END KIND
&KIND C
   ELEMENT C
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND N
   ELEMENT N
   BASIS_SET DZVP-MOLOPT-SR-GTH-q5
   POTENTIAL GTH-PBE
&END KIND
&KIND Zn
   ELEMENT Zn
   BASIS_SET DZVP-MOLOPT-SR-GTH-q12
   POTENTIAL GTH-PBE
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME 1-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
UKS
&QS
   EPS_DEFAULT 1E-10 #This is default. 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 350
   REL_CUTOFF 50
&END MGRID
&SCF
   MAX_SCF 128
   EPS_SCF 5.0E-06 #Convergence threshold of density matrix during SCF
#    SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
   &DIAGONALIZATION
      ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
   &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
&END SCF
&PRINT
   &MO_MOLDEN #Exporting .molden file containing wavefunction information
      NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9
      GTO_KIND SPHERICAL #Spherical-harmonic type of basis functions
   &END MO_MOLDEN
&END PRINT
  &END DFT
&END FORCE_EVAL

报错的输出文件：

Possible matches for unknown subsection

MO_MOLDEN

subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%SCF%PRINT score:  39
subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%XAS%SCF%PRINT score:  39
subsection MOS_MOLDEN in section %__ROOT__%FORCE_EVAL%DFT%PRINT%MINBAS_ANALYSIS score:  29
keyword MODEL in section %__ROOT__%FORCE_EVAL%DFT%PRINT%ACTIVE_SPACE score:  2
keyword MIN in section %__ROOT__%TEST%ERI_MME_TEST%ERI_MME%CUTOFF_CALIB score:  1

*******************************************************************************
* ___                                                                      *
*  / \                                                                   *
* [ABORT]                                                                   *
*  \___/             unknown subsection MO_MOLDEN of section PRINT          *
* |                                                                      *
*  O/|                                                                      *
* /| |                                                                      *
* / \                                              input/input_parsing.F:185 *
*******************************************************************************

===== Routine Calling Stack =====

         5 section_vals_parse
         4 section_vals_parse
         3 section_vals_parse
         2 section_vals_parse
         1 read_input

sobereva · 发表于 Post on 2024-1-4 15:41:50

没有叫multifwn的东西

说清楚CP2K版本

yzy1995123 · 发表于 Post on 2024-1-4 16:59:44

sobereva 发表于 2024-1-4 15:41
没有叫multifwn的东西

说清楚CP2K版本

安装的是CP2K v2023.2版本，利用smmp方法安装的。

yzy1995123 · 发表于 Post on 2024-1-4 17:03:25

yzy1995123 发表于 2024-1-4 16:59
安装的是CP2K v2023.2版本，利用smmp方法安装的。

sob老师，拼错Multiwfn名称实在不好意思，下次一定注意。

sobereva · 发表于 Post on 2024-1-5 10:10:58

yzy1995123 发表于 2024-1-4 16:59
安装的是CP2K v2023.2版本，利用smmp方法安装的。

那叫ssmp
我这里用官方的ssmp 2023.2运行你的输入文件毫无问题
如果输入文件是在windows下产生的，Linux下面运行前用dos2unix转一下再试

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[CP2K] 求助：CP2K在运行需要输出MOLDEN文件的任务时总是报错