[CP2K-user] [CP2K:19879] CELL_OPT changes the space group.

[勿蛹草]

 Dear colleagues,
I am new to using cp2k and have attempted to optimize an Al4C3 structure 
for subsequent phonon calculations. However, I have encountered an issue. 
After performing the cell optimization, I copied the optimized box and 
coordinates to a new cp2k.inp file. Unfortunately, when using phononpy, I 
found that the space group changed from the initial R-3m to P1 (1). I 
attempted to add the KEEP_SPACE_GROUP option, but it had no effect. I would 
greatly appreciate any suggestions or guidance on this matter.  Thank you 
very much. The input file is show as below:

&GLOBAL
  PROJECT cell_opt
  RUN_TYPE CELL_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &PRINT
    &FORCES ON
    &END FORCES  
    &STRESS_TENSOR ON
    &END STRESS_TENSOR
  &END PRINT
   &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
&KPOINTS
      SCHEME MONKHORST-PACK  3 3 3
      SYMMETRY F                      #If using symmetry to reduce the 
number of k-points
    &END KPOINTS
    MULTIPLICITY 1
    &MGRID
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF 500
      ADDED_MOS -1
      CHOLESKY INVERSE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.1
        BETA 1.5
        NBROYDEN 8
      &END MIXING
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL                          
         POTENTIAL_TYPE PAIR_POTENTIAL           
         &PAIR_POTENTIAL
            TYPE DFTD3                         
            REFERENCE_FUNCTIONAL PBE
            PARAMETER_FILE_NAME dftd3.dat                               
         &END PAIR_POTENTIAL
      &END VDW_POTENTIAL    
    &END XC
  &END DFT
  
  
  &SUBSYS
    &CELL
      A 1.6665159716822426   -2.8864903345786606    0.0000000000000000
      B 1.6665159716822426    2.8864903345786606    0.0000000000000000
      C 0.0000000000000000    0.0000000000000000   24.9156256689097830 
      MULTIPLE_UNIT_CELL  1 1 1
      PERIODIC XYZ 
    &END CELL
    &COORD
    Al 1.6665159717 -0.9621634449 5.063139008
    Al 0.0 0.0 3.2420695484
    Al 1.6665159717 -0.9621634449 0.9921435362
    Al 0.0 0.0 7.3130650201
    Al 1.6665159717 0.9621634449 13.3683475643
    Al 1.6665159717 -0.9621634449 11.5472781047
    Al 1.6665159717 0.9621634449 9.2973520925
    Al 1.6665159717 -0.9621634449 15.6182735764
    Al 0.0 0.0 21.6735561206
    Al 1.6665159717 0.9621634449 19.852486661
    Al 0.0 0.0 17.6025606488
    Al 1.6665159717 0.9621634449 23.9234821327
    C 1.6665159717 -0.9621634449 2.9053760613
    C 0.0 0.0 5.399832495
    C 0.0 0.0 0.0
    C 1.6665159717 0.9621634449 11.2105846176
    C 1.6665159717 -0.9621634449 13.7050410513
    C 1.6665159717 -0.9621634449 8.3052085563
    C 0.0 0.0 19.5157931739
    C 1.6665159717 0.9621634449 22.0102496076
    C 1.6665159717 0.9621634449 16.6104171126
    &END COORD 
    &KIND Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3 
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &CELL_OPT
    KEEP_SPACE_GROUP T
    OPTIMIZER BFGS 
    KEEP_ANGLES
    MAX_ITER 200
    TYPE DIRECT_CELL_OPT
  &END CELL_OPT
&END MOTION


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/77968504-01f2-4f64-8dd8-89e6c459e9een%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240204/e6c3c3bc/attachment.htm>