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标题: 关于CP2K生成不了.molden文件的问题 [打印本页]

作者
Author: alenrose 时间: 2024-12-15 08:40
标题: 关于CP2K生成不了.molden文件的问题
各位老师好，我用multiwfn生成CP2K的输入文件时，选择了-2，可是没有产生.molden文件是怎么回事，以下是我的输入文件以及输出的文件截图：
#Generated by Multiwfn
&GLOBAL
  PROJECT PVSK-MPTCl-1
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A 12.37336200    0.00000000    0.00000000
   B    0.01509403 12.41688783    0.00000000
   C    0.00000000    0.00000000 59.48095562
   PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
   C          2.55235914 3.09388578 9.31063108
   C          2.49212884 2.79354478 15.42771849
   C          2.50156375 3.35308291 21.63449141
   C          8.74124239 3.09057268 9.30863910
   C          8.71361005 3.15632611 15.47746126
   C          8.89985706 3.56247834 22.43823722
   C          2.55382057 9.30567692 9.31543783
   C          2.57244922 9.76714052 15.41968004
   C          2.06171063 9.24504384 21.56973682
   C          8.75157450 9.29949585 9.31314272
   C          8.65863051 9.21713694 15.45566424
   C          8.70167664 8.61943676 21.98225727
   H          1.45389469 3.09660200 9.31340254
   H          1.40637092 2.72242681 15.36618336
   H          1.41727909 3.26443811 21.58226428
   H          2.64154144 3.09612314 7.29526049
   H          2.58135199 3.08927150 13.46708394
   H          2.62476941 4.00944884 19.72003054
   H          4.21655400 3.09366913 8.08529962
   H          4.16310093 3.08841348 14.23997467
   H          4.15248428 3.89209747 20.56435821
   H          2.61661005 3.09164890 11.32556864
   H          2.44443939 2.36526428 17.39480806
   H          2.49366120 2.80577527 23.57295900
   H          4.20623759 3.09250654 10.55302434
   H          4.05450977 2.64013679 16.77376838
   H          4.08831665 3.14351024 22.93221387
   H          7.65268627 3.08663867 9.30323899
   H          7.62446649 3.15562678 15.47899912
   H          8.35450536 4.46383891 22.15164247
   H          8.83047308 3.09611958 7.29846498
   H          8.76364814 3.08645946 13.46115128
   H          9.88156844 3.56115187 20.67681260
   H       10.40136572 3.09524569 8.08564605
   H       10.34720564 3.08633081 14.23694338
   H       10.29003919 2.21772572 21.73415675
   H          8.80291196 3.08917559 11.32769054
   H          8.74182511 3.27367093 17.48324483
   H          7.95415827 3.48516453 24.22992043
   H       10.38732929 3.10072231 10.56709783
   H       10.33214271 3.25642833 16.75376390
   H          9.09589150 2.19983319 23.97790830
   H          1.46488494 9.30232585 9.31409541
   H          1.48739175 9.87135503 15.42422968
   H          1.01173018 9.40453805 21.33039664
   H          2.65095949 9.30443187 7.28599142
   H          2.58458429 9.29772604 13.45751374
   H          2.53138146 9.29090253 19.60400433
   H          4.21898741 9.30369095 8.08443354
   H          4.17152814 9.29547223 14.23499470
   H          3.89905902 9.01177540 20.65991684
   H          2.61641676 9.30008849 11.32946600
   H          2.71633695 10.52738873 17.29117938
   H          1.67955904 9.27486736 23.55878079
   H          4.20804804 9.29767923 10.55804761
   H          4.24282778 10.16056454 16.53667657
   H          3.38513112 9.13814664 23.14423087
   H          7.64998008 9.29950909 9.31240655
   H          7.57308374 9.23391633 15.37977211
   H          7.87520890 7.94309893 21.76144198
   H          8.83935360 9.30456311 7.29881142
   H          8.77374363 9.29772147 13.46162763
   H          8.40288905 9.62306501 20.25986832
   H       10.40895101 9.30368639 8.08854742
   H       10.36024192 9.29685980 14.23780946
   H          9.71400161 10.25268054 21.24947986
   H          8.81353510 9.30009277 11.32561194
   H          8.53639325 9.10984318 17.45655461
   H          8.98015887 7.77299519 23.80999222
   H       10.39562660 9.29446148 10.56266058
   H       10.18022651 9.11925568 16.85117708
   H       10.09943616 9.05491402 23.44142653
   N          3.18860354 3.09517031 8.15354680
   N          3.13604847 3.08833050 14.31471746
   N          3.14617069 3.72067770 20.54735678
   N          3.18852108 3.08669462 10.47546679
   N          3.04570731 2.57086048 16.59603508
   N          3.07991377 3.07893292 22.77988022
   N          9.37487950 3.09319512 8.15436958
   N          9.32759125 3.08692581 14.31614649
   N          9.73788335 3.05909622 21.55387575
   N          9.37229327 3.09259658 10.47191585
   N          9.31770527 3.22371508 16.64178130
   N          8.66683669 3.06197476 23.62797664
   N          3.19496372 9.30361605 8.15190125
   N          3.14684932 9.30049772 14.32749216
   N          2.88989224 9.11493856 20.54832465
   N          3.19985675 9.30104266 10.46996717
   N          3.22229479 10.09664666 16.51461900
   N          2.40361968 9.20056993 22.83596842
   N          9.38435000 9.30361206 8.15549549
   N          9.32839038 9.29676355 14.32450418
   N          9.00278248 9.53195630 21.08110755
   N          9.38043094 9.29437666 10.46827831
   N          9.17435232 9.11755093 16.65999903
   N          9.33763465 8.44954717 23.12128518
   Pb       12.30481650 -0.00694677 6.25752217
   Pb       12.25922867 -0.00937521 12.42683399
   Pb       12.09039696 0.01088101 18.76104327
   Pb       11.96485538 -0.17800028 25.00908051
   Pb       6.10816474 -0.00434224 6.23786213
   Pb       6.06226108 0.00453219 12.42640095
   Pb       5.95650401 12.49932934 18.90859935
   Pb       5.84207691 -0.11525920 24.71482887
   Pb       12.30069749 6.20309437 6.23924786
   Pb       12.26813069 6.20550441 12.43462872
   Pb       12.17352930 6.25422517 18.60882199
   Pb       11.89783894 5.98236896 24.75864036
   Pb       6.10621377 6.20623540 6.22846516
   Pb       6.09777667 6.20875402 12.42670408
   Pb       5.90790669 6.20079585 18.66550877
   Pb       5.47167852 6.18655851 25.17095133
   I          3.05215933 12.40870754 6.06001239
   I          2.99055411 -0.01213832 12.29852409
   I          2.84817699 12.49951667 19.35900175
   I          2.76211854 12.23172623 25.18610598
   I       12.29056847 -0.01030214 9.27997181
   I       12.19051900 12.56506126 15.60120448
   I       11.52859789 -0.45386977 21.96373007
   I          0.06131196 3.10204645 6.29939719
   I          0.03702319 3.09387808 12.53881827
   I       -0.03281665 3.12546793 18.75760379
   I       -0.15134642 2.89439165 24.35394837
   I          9.24171838 12.40716405 6.06343341
   I          9.19513640 12.40102992 12.29358742
   I          9.05387851 12.38220643 18.55557346
   I          8.91439478 12.43392675 25.71094570
   I          6.10099147 -0.00490972 9.26563817
   I          5.95805651 -0.15124370 15.59800123
   I          6.25425921 13.42795491 21.89289237
   I          6.25967852 3.10774842 6.31940367
   I          6.22537910 3.09948395 12.52236273
   I          6.12584384 3.10682039 18.24344277
   I          5.57253673 3.13618757 25.51615190
   I          3.04741411 6.20719860 6.05429626
   I          3.00562791 6.18344266 12.29765801
   I          2.89883892 6.23120810 17.76423333
   I          2.29225889 5.98027928 25.96253611
   I       12.28860954 6.20080149 9.27772000
   I       11.54427091 6.09827198 15.55602948
   I       12.65337261 6.29643727 21.81726642
   I          0.06381357 9.30413099 6.30112935
   I          0.04374976 9.30096935 12.52690966
   I          0.02466328 9.36217544 18.28621257
   I       -0.33042296 9.14068968 25.36832877
   I          9.22637702 6.20299433 6.06092178
   I          9.19357748 6.18447567 12.29549280
   I          9.08734297 6.00076898 19.34799414
   I          8.58578277 6.12934261 25.71592973
   I          6.11891728 6.19816331 9.26057160
   I          6.54704249 6.28995673 15.57753202
   I          5.70848755 5.79766941 21.94768532
   I          6.26733822 9.30234323 6.32325773
   I          6.23556929 9.30362662 12.52686635
   I          6.14190752 9.32081369 18.87554993
   I          5.80762906 9.34436388 23.83293901
   C          6.23707235 8.65299307 27.93388364
   H          5.33389600 8.80741364 27.32522259
   H          6.64020467 9.63656548 28.20393927
   H          6.97981283 8.14492566 27.30017278
   C          5.92855028 7.84932532 29.16512611
   C          6.23188041 8.25840325 30.41104946
   H          6.73224467 9.21063595 30.57515735
   H          5.99072524 7.65573497 31.28239016
   C          5.23705822 6.55175149 28.94524695
   O          5.04194203 6.04759603 27.83186375
   C          3.84420725 4.84586024 29.93389513
   C          4.36748408 3.55425743 29.29797202
   H          2.97903520 5.21777095 29.36854004
   H          3.55057535 4.67806516 30.97573743
   C          5.82947576 3.20283755 29.64125565
   H          3.67816750 2.76664455 29.64082057
   H          4.26665413 3.59649410 28.20821789
   H          6.51367675 3.63432031 28.89575294
   H          6.13184121 3.60825524 30.61949172
   O          4.79350981 5.95912903 30.07210234
   Si       6.14724896 1.37307377 29.75153141
   Cl       5.17693914 0.29873986 28.28176157
   Cl       8.14605693 0.94399732 29.66762247
   Cl       5.39767583 0.66310110 31.53712646
&END COORD
&KIND C
   ELEMENT C
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND H
   ELEMENT H
   BASIS_SET DZVP-MOLOPT-SR-GTH-q1
   POTENTIAL GTH-PBE
&END KIND
&KIND N
   ELEMENT N
   BASIS_SET DZVP-MOLOPT-SR-GTH-q5
   POTENTIAL GTH-PBE
&END KIND
&KIND Pb
   ELEMENT Pb
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND I
   ELEMENT I
   BASIS_SET DZVP-MOLOPT-SR-GTH-q7
   POTENTIAL GTH-PBE
&END KIND
&KIND O
   ELEMENT O
   BASIS_SET DZVP-MOLOPT-SR-GTH-q6
   POTENTIAL GTH-PBE
&END KIND
&KIND Si
   ELEMENT Si
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND Cl
   ELEMENT Cl
   BASIS_SET DZVP-MOLOPT-SR-GTH-q7
   POTENTIAL GTH-PBE
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME PVSK-MPTCl-1-RESTART.kp
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&KPOINTS
   SCHEME MONKHORST-PACK  3  3  1
&END KPOINTS
&QS
   EPS_DEFAULT 1.0E-11 #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 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
   &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
&END FORCE_EVAL

作者
Author: sobereva 时间: 2024-12-15 08:57
考虑k点时没法产生molden文件，下文明确说了
详谈使用CP2K产生给Multiwfn用的molden格式的波函数文件
http://sobereva.com/651（http://bbs.keinsci.com/thread-31827-1-1.html）

作者
Author: alenrose 时间: 2024-12-15 08:59

sobereva 发表于 2024-12-15 08:57
考虑k点时没法产生molden文件，下文明确说了
详谈使用CP2K产生给Multiwfn用的molden格式的波函数文件
htt ...

好的，谢谢老师

作者
Author: elpa 时间: 2025-7-31 00:35

sobereva 发表于 2024-12-15 08:57
考虑k点时没法产生molden文件，下文明确说了
详谈使用CP2K产生给Multiwfn用的molden格式的波函数文件
htt ...

请教下，如果用k点就没法输出molden，那么用k 点的时候怎么算DOS呢？

作者
Author: sobereva 时间: 2025-7-31 13:22

elpa 发表于 2025-7-31 00:35
请教下，如果用k点就没法输出molden，那么用k 点的时候怎么算DOS呢？

北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/KFP）里专门讲过做法
(, 下载次数 Times of downloads: 0)

培训里给了很具体的例子

欢迎光临计算化学公社 (http://bbs.keinsci.com/)