[CP2K-user] [CP2K:16649] maintaining space group

[Mozhdeh Mohammadpour]

Dear CP2K expert, 

I am using the PBE method for the CELL optimization of a crystal 
with MONOCLINIC symmetry. 
Although I use KEEP_SPACE_GROUP true,  KEEP_SYMMETRY true, the coordinates 
in the trajectory file are cubic (alpha_beta_gamma=90). I have to use final 
coordinates with correct symmetry for VIBRATIONAL_ANALYSIS. 

Here is my input: 
***************************************************************
&GLOBAL
  RUN_TYPE  cell_opt
  PROJECT_NAME  alpha-pbe-cell
  PRINT_LEVEL  MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD  QUICKSTEP
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET
    POTENTIAL_FILE_NAME  POTENTIAL
        &POISSON                    
      PERIODIC XYZ
          POISSON_SOLVER PERIODIC 
    &END POISSON
   
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        ! defaults
        XC_SMOOTH_RHO NONE
        XC_DERIV PW
      &END XC_GRID
    &END XC
    CHARGE  0
    MULTIPLICITY  1
    &QS
      METHOD  GPW
           EXTRAPOLATION USE_GUESS ! required for K-Point sampling
    &END QS    
 &SCF
      SCF_GUESS atomic
      MAX_SCF 500
    &END SCF
    
    &MGRID
      NGRIDS  6
      CUTOFF  700
      REL_CUTOFF  60
    &END MGRID
   &PRINT
    &END PRINT
            &KPOINTS
      SCHEME MONKHORST-PACK 2 1 2 
      WAVEFUNCTIONS complex
      FULL_GRID .TRUE.
          VERBOSE true
          UNITS CART_ANGSTROM
    &END KPOINTS
  &END DFT
  &SUBSYS
&COORD
  O        -1.1328313718       10.0971039697        4.5085235925
  O         1.8645309918       10.5352435516        3.7733787355
  C         2.7030432388       10.2203855181        4.6876435603
  C         4.1732700867        9.9603189034        1.0240943453
  N         2.8991506163       10.6883182415        1.2661442475
  H         3.9854861761        8.8739388700        1.1431701506
  H        -0.1880085309       10.2628351377        1.7874169762
  H         2.5508970088       10.5678906795        2.2794640551
  H         2.1299266928       10.3641615204        0.6076422197
  H         3.0355380187       11.7149503356        1.0956837331
  O         0.2606135541        4.1119106453        2.9854064333
  O         3.8059402904        1.3754030821        0.4432319990
  O         2.4246532736        7.3594937890        1.9733323490
  O         2.3647100089        4.5496885449        3.7203336584
  O         0.8073869327        0.9362711870        1.1791992342
  O         0.3209465658        6.9222083110        1.2370796929
  C         1.5263587691        4.2364145539        2.8055072683
  C        -0.0298900411        1.2505936711        0.2639322440
  C         1.1586465418        7.2354266340        2.1521597838
  C         2.0748435303        3.9782020732        1.3974806427
  C        -1.4989951659        1.5076254688        3.9269434344
  C         0.6084458523        7.4957060596        3.5591636722
  N         3.3523033727        4.7004797778        1.1566879493
  N        -0.2233531659        0.7818337399        3.6867315127
  N        -0.6674593665        6.7708798682        3.8005551908
  H         2.2573306532        2.8914381358        1.2735303210
  H        -1.3136186778        2.5940697631        3.8040335167
  H         0.4223631525        8.5823245920        3.6787174197
  H         1.3356843384        4.2876690465        0.6354452396
  H         2.8629392281        1.2004889105        3.1646922029
  H         1.3473840953        7.1914260156        4.3234611998
  H         3.7006445086        4.5781276394        0.1431021595
  H         0.1250547760        0.9025559129        2.6733222144
  H        -1.0154320008        6.8922708873        4.8142071591
  H         4.1207144456        4.3752557215        1.8164410371
  H         0.5452077265        1.1075507147        4.3454883057
  H        -1.4367080245        7.0956403426        3.1416203060
  H         3.2195115888        5.7276855628        1.3237379417
  H        -0.3582206354       -0.2449531115        3.8570766124
  H        -0.5336538126        5.7439459929        3.6326709646
  &end COORD
      &CELL
        SYMMETRY   MONOCLINIC
      ABC  5.102    11.971    5.458
          ALPHA_BETA_GAMMA  90.0 111.71 90.0
          PERIODIC XYZ
    &END CELL
    &KIND C
      BASIS_SET  DZVP-GTH-PBE
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND O
      BASIS_SET  DZVP-GTH-PBE
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND N
      BASIS_SET  DZVP-GTH-PBE
      POTENTIAL  GTH-PBE
    &END KIND
    &KIND H
      BASIS_SET  DZVP-GTH-PBE
      POTENTIAL  GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
 &MOTION
   &GEO_OPT
     TYPE  MINIMIZATION
     KEEP_SPACE_GROUP true
     OPTIMIZER  BFGS
     MAX_ITER  500
   &END GEO_OPT
 &CELL_OPT
 KEEP_SPACE_GROUP true
 KEEP_SYMMETRY true
 &end cell_opt
  &PRINT
     &RESTART  ON
       &EACH
         GEO_OPT  50
       &END EACH
     &END RESTART
   &END PRINT
 &END MOTION
&VIBRATIONAL_ANALYSIS
    INTENSITIES true
  &PRINT
      &PROGRAM_RUN_INFO ON
      &END
      &MOLDEN_VIB
       FILENAME=alpha-geo-freq-700-60-6.mol
      &END
  &END
&END VIBRATIONAL_ANALYSIS
************************************************************************************
Any comment would be appreciated. 

Kindest regards,
Mozhdeh

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