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标题: 求助：cp2k结构优化pressure不收敛 [打印本页]

作者
Author: thu123456 时间: 2024-4-7 12:59
标题: 求助：cp2k结构优化pressure不收敛
cp2k优化结构（CELL_OPT），能量、力50多步就收敛了，但是pressure跑了100步没收敛。将.restart文件改为.inp文件，然后将TRUST_RADIUS改为0.05，重新跑结构优化。pressure仍然在-220Pa附近降不下去。请各位大神帮忙支支招：
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cp2k的输入文件如下：
# Version information for this restart file
# current date 2024-04-07 07:42:57.055
# current working dir /THFS/home/usts_hut/cp2k/ti3c2si/ini/kpt182
# Program compiled at                            Wed Mar 31 16:28:16 CST 2021
# Program compiled on                                                    ln3
# Program compiled for                                                 local
# Source code revision number                                     git:e635599
&GLOBAL
PRINT_LEVEL  LOW
PROJECT_NAME ini
RUN_TYPE  CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
   OPTIMIZER  BFGS
   MAX_ITER  200
   MAX_DR    3.0000000000000001E-03
   MAX_FORCE    4.4999999999999999E-04
   RMS_DR    1.5000000000000000E-03
   RMS_FORCE    2.9999999999999997E-04
   STEP_START_VAL  100
   TYPE  DIRECT_CELL_OPT
   EXTERNAL_PRESSURE    1.0132500000000000E+00
   KEEP_ANGLES  F
   KEEP_SYMMETRY  F
   CONSTRAINT  X
   PRESSURE_TOLERANCE    1.0000000000000000E+02
   &BFGS
   TRUST_RADIUS    5.0000000000000001E-02
   &END BFGS
&END CELL_OPT
&PRINT
   &TRAJECTORY  SILENT
   FORMAT  PDB
   &END TRAJECTORY
   &RESTART  SILENT
   BACKUP_COPIES  0
   &END RESTART
   &RESTART_HISTORY  OFF
   &END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD  QS
STRESS_TENSOR  ANALYTICAL
&DFT
   BASIS_SET_FILE_NAME BASIS_MOLOPT
   POTENTIAL_FILE_NAME POTENTIAL
   MULTIPLICITY  1
   CHARGE  0
   &SCF
   MAX_SCF  128
   EPS_SCF    9.9999999999999995E-06
   &DIAGONALIZATION  T
      ALGORITHM  STANDARD
   &END DIAGONALIZATION
   &MIXING  T
      METHOD  BROYDEN_MIXING
      ALPHA    4.0000000000000002E-01
      NBUFFER  8
   &END MIXING
   &PRINT
      &RESTART  SILENT
         BACKUP_COPIES  0
      &END RESTART
   &END PRINT
   &END SCF
   &QS
   EPS_DEFAULT    9.9999999999999998E-13
   &END QS
   &MGRID
   CUTOFF    4.0000000000000000E+02
   REL_CUTOFF    5.5000000000000000E+01
   &END MGRID
   &XC
   DENSITY_CUTOFF    1.0000000000000000E-10
   GRADIENT_CUTOFF    1.0000000000000000E-10
   TAU_CUTOFF    1.0000000000000000E-10
   &XC_FUNCTIONAL  NO_SHORTCUT
      &PBE  T
      &END PBE
   &END XC_FUNCTIONAL
   &VDW_POTENTIAL
      POTENTIAL_TYPE  PAIR_POTENTIAL
      &PAIR_POTENTIAL
         TYPE  DFTD3
         PARAMETER_FILE_NAME dftd3.dat
         REFERENCE_FUNCTIONAL PBE
      &END PAIR_POTENTIAL
   &END VDW_POTENTIAL
   &END XC
   &POISSON
   POISSON_SOLVER  PERIODIC
   PERIODIC  XYZ
   &END POISSON
   &KPOINTS
   SCHEME MONKHORST-PACK 1 8 2
   &END KPOINTS
&END DFT
&SUBSYS
   &CELL
   A    2.5092400000000001E+01 0.0000000000000000E+00 0.0000000000000000E+00
   B    2.5721108300761103E-16 3.0411420569166570E+00 0.0000000000000000E+00
   C -4.6556582793995281E-16 1.1674081662917150E-13 1.7300219956966920E+01
   PERIODIC  XYZ
   MULTIPLE_UNIT_CELL  1 1 1
   &END CELL
   &COORD
Ti 1.4902854451638564E+01 1.5407597954876915E-07 1.6903720844702871E+01
Ti 1.7291929474613821E+00 1.5205712267017351E+00 8.3082231451942601E-02
Ti 1.4902854477736462E+01 1.5407671532462835E-07 9.0466091277696101E+00
Ti 1.7291929892261511E+00 1.5205712267020552E+00 8.5670280094275828E+00
Ti 1.7556826890134350E-01 1.5205712296028207E+00 2.6126758077671308E+00
Ti 2.8080258340525379E+00 3.0411422468359386E+00 2.4024942925239183E+00
Ti 8.6018833948317963E-01 3.0411423100969057E+00 1.5034062877474915E+01
Ti 3.5325850509050452E+00 1.5205711910197715E+00 1.5030030946636199E+01
Ti 8.6018835453724951E-01 3.0411423100971886E+00 1.0916267348885526E+01
Ti 3.5325850629659348E+00 1.5205711910201034E+00 1.0920299321297264E+01
Ti 2.5267968279226181E+01 1.5205712296031084E+00 6.0374345714703708E+00
Ti 2.8080258713021369E+00 3.0411422468358857E+00 6.2476159612801876E+00
Ti 4.4728742083741189E+00 3.0411422313226097E+00 1.7352812541164955E+01
Ti 7.1417639759477467E+00 1.5205711476677144E+00 1.7307053551820093E+01
Ti 4.4728742058759767E+00 3.0411422313226373E+00 8.5975177329735928E+00
Ti 7.1417639654339720E+00 1.5205711476679442E+00 8.6432765779273435E+00
Ti 5.4525307406987453E+00 1.5205711736122018E+00 2.3789721986732482E+00
Ti 8.1320842805759295E+00 3.0411421394668863E+00 2.3253358110491544E+00
Ti 6.1653534212486942E+00 3.0411421907317391E+00 1.4974344720695887E+01
Ti 8.7728607569995010E+00 1.5205711251879772E+00 1.4920746597869893E+01
Ti 6.1653534455685497E+00 3.0411421907323355E+00 1.0975985446749954E+01
Ti 8.7728607698422199E+00 1.5205711251883511E+00 1.1029583497716519E+01
Ti 5.4525307270342687E+00 1.5205711736118552E+00 6.2711380665686587E+00
Ti 8.1320842823097284E+00 3.0411421394672935E+00 6.3247743345805247E+00
Ti 9.8172657075130729E+00 1.0282032751164719E-07 1.7198905357475375E+01
Ti 1.2394668211350979E+01 1.5205711427506283E+00 1.6996430491921878E+01
Ti 9.8172657028314845E+00 1.0282131403447065E-07 8.7514247684554540E+00
Ti 1.2394668209437915E+01 1.5205711427524651E+00 8.9538995807309583E+00
Ti 1.0824291011977639E+01 1.5205711376676094E+00 2.2453769040953997E+00
Ti 1.3504322712791931E+01 1.1665064468392330E-07 2.0641407451669749E+00
Ti 1.1432732243567575E+01 3.0411421642763807E+00 1.4632834064303726E+01
Ti 1.3949774411125121E+01 1.5205711817832539E+00 1.4415493219224304E+01
Ti 1.1432732280910299E+01 3.0411421642773737E+00 1.1317496016498740E+01
Ti 1.3949774359811624E+01 1.5205711817842271E+00 1.1534836786679106E+01
Ti 1.0824291008861739E+01 1.5205711376678797E+00 6.4047332844763067E+00
Ti 1.3504322708814570E+01 1.1665259416549961E-07 6.5859693330477285E+00
C 2.5292767986167885E+01 1.5205713118900201E+00 9.9220797474452080E+00
C 2.6522919424089433E+00 3.0411422721604509E+00 9.8079772407176691E+00
C 8.7844668393912595E-01 3.0411422834436013E+00 7.1129371348718227E+00
C 3.6378493620785610E+00 1.5205712325445051E+00 7.3420527128924977E+00
C 8.7844663113103660E-01 3.0411422834433250E+00 1.5371731925046221E+00
C 3.6378493447391094E+00 1.5205712325445109E+00 1.3080575648079107E+00
C 2.5292767944933964E+01 1.5205713118894957E+00 1.6028250477418943E+01
C 2.6522919224098080E+00 3.0411422721603802E+00 1.6142353020980178E+01
C 5.3195983120531496E+00 1.5205711863911360E+00 9.8654927939266504E+00
C 7.9605842375062030E+00 3.0411421760679986E+00 9.9057753849969394E+00
C 6.3078158894562968E+00 3.0411422036167055E+00 7.3690136752754976E+00
C 8.9877478660607277E+00 1.5205711251171037E+00 7.4428988690167719E+00
C 6.3078158774519677E+00 3.0411422036169324E+00 1.2810965357070816E+00
C 8.9877478877577435E+00 1.5205711251162792E+00 1.2072113113851672E+00
C 5.3195983037944492E+00 1.5205711863906959E+00 1.6084837414914702E+01
C 7.9605842415794994E+00 3.0411421760674910E+00 1.6044554749031605E+01
C 1.0612664711641656E+01 1.5205711498173251E+00 1.0127180192992430E+01
C 1.3302337682586595E+01 1.5209634125723282E-07 1.0317594355294050E+01
C 1.1636911102802323E+01 1.3563689449895632E-07 7.5733719761520719E+00
C 1.4333328645550992E+01 1.5205712089935093E+00 7.8093768690837875E+00
C 1.1636911085681678E+01 1.3563541324540408E-07 1.0767381662751709E+00
C 1.4333328628045697E+01 1.5205712089920460E+00 8.4073319659882173E-01
C 1.0612664713778099E+01 1.5205711498159411E+00 1.5823149881075357E+01
C 1.3302337614264120E+01 1.5209491744624176E-07 1.5632735659958019E+01
Si 1.4695322413868787E+01 3.0411437775552321E+00 4.3250550550111182E+00
Si 1.9908280494126434E+00 1.5205712831265621E+00 4.3250551591678574E+00
Si 1.8232574889172430E+00 1.5205715143845222E+00 1.2975165131496071E+01
Si 4.6020770661693637E+00 3.0411422484929602E+00 4.3250551255101533E+00
Si 7.2672143194473859E+00 1.5205711050670261E+00 4.3250550917065560E+00
Si 4.3806158416068728E+00 3.0411421901319811E+00 1.2975165126039888E+01
Si 6.9511605164200452E+00 1.5205711816624183E+00 1.2975165078728107E+01
Si 9.9122418050055217E+00 3.0411420582117556E+00 4.3250550823786806E+00
Si 1.2674107887870116E+01 1.5205717733263353E+00 4.3250550689566758E+00
Si 9.4608484217369195E+00 3.0411421806296768E+00 1.2975165044480123E+01
   &END COORD
   &KIND Ti
   BASIS_SET DZVP-MOLOPT-SR-GTH-q12
   ELEMENT Ti
   POTENTIAL GTH-PBE
   &POTENTIAL
4 6 2
  0.3800000000000000E+00 2  0.8711442180000001E+01 -0.7002867699999999E+00
3
  0.3377707800000000E+00 2  0.2575263860000000E+01  0.3692970650000000E+01
-0.4767604610000000E+01
  0.2425313500000000E+00 2 -0.4630541230000000E+01  0.8870875020000000E+01
-0.1049616087000000E+02
  0.2433169400000000E+00 1 -0.9406652680000001E+01
      # Potential name:  GTH-PBE  for symbol:  TI
      # Potential read from the potential filename: POTENTIAL
   &END POTENTIAL
   &END KIND
   &KIND C
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   ELEMENT C
   POTENTIAL GTH-PBE
   &POTENTIAL
2 2
  0.3384712400000000E+00 2 -0.8803673979999999E+01  0.1339210850000000E+01
2
  0.3025757500000000E+00 1  0.9622486650000001E+01
  0.2915069400000000E+00 0
      # Potential name:  GTH-PBE  for symbol:  C
      # Potential read from the potential filename: POTENTIAL
   &END POTENTIAL
   &END KIND
   &KIND Si
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   ELEMENT Si
   POTENTIAL GTH-PBE
   &POTENTIAL
2 2
  0.4400000000000000E+00 1 -0.6269288330000000E+01
2
  0.4356338300000000E+00 2  0.8951741500000001E+01 -0.2706270820000000E+01
  0.3493780600000000E+01
  0.4979421800000000E+00 1  0.2431276730000000E+01
      # Potential name:  GTH-PBE  for symbol:  SI
      # Potential read from the potential filename: POTENTIAL
   &END POTENTIAL
   &END KIND
   &TOPOLOGY
   NUMBER_OF_ATOMS  70
   MULTIPLE_UNIT_CELL  1 1 1
   &END TOPOLOGY
&END SUBSYS
&PRINT
   &STRESS_TENSOR  ON
   &END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL

先谢谢大家！

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