[CP2K-user] [CP2K:18964] Re: Symmetry broken during Cell optimization of FCC copper

[Jibiao Li]

Hi, all

I tried to perform Cell optimization using cp2k 2023.1 (see the input 
below), but it stopped and complained with the following error message.
 
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/             unknown subsection PARAMETERS of section PW_DFT       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                               
input/input_parsing.F:185 *
 *******************************************************************************
What's wrong with my input file?

Best

Jibiao Li


&GLOBAL
  PROJECT FCC_Copper
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD SIRIUS
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      A 3.61 0.00 0.00
      B 0.00 3.61 0.00
      C 0.00 0.00 3.61
      SYMMETRY CUBIC
      PERIODIC XYZ
    &END CELL
    &COORD
      Cu   0.000 0.000 0.000
      Cu   0.000 1.805 1.805
      Cu   1.805 0.000 1.805
      Cu   1.805 1.805 0.000
    &END COORD
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
  &PW_DFT
    &PARAMETERS
       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
       GK_CUTOFF 5.0
       PW_CUTOFF 20.00
       NUM_DFT_ITER 399
       NGRIDK 10 10 10
    &END PARAMETERS
    &ITERATIVE_SOLVER
       ENERGY_TOLERANCE 1e-5
       NUM_STEPS 20
       SUBSPACE_SIZE 4
    &END ITERATIVE_SOLVER
    &MIXER
       BETA 0.3
       TYPE BROYDEN2
    &END MIXER
  &END PW_DFT
  &DFT
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &CELL_OPT
    MAX_ITER 200
    OPTIMIZER CG
    KEEP_SYMMETRY .TRUE.
  &END CELL_OPT
&END MOTION

On Friday, 23 June 2023 at 10:27:18 UTC+8 Jibiao Li wrote:

> Hi, all
>
> I tried to test cp2k by optimizing FCC Cu with the setting "KEEP_SYMMETRY 
> .TRUE.", but KEEP_SYMMETRY does not work at all. You see the lattice 
> constants during the optimization, the calculation breaks the initial 
> symmetry.
>
> Something wrong with my input file？ What's the correct way to optimzie FCC 
> Cu with the original space symmetry kept?
>
> ... ...
>
>  CELL| Volume [angstrom^3]:                                           
>  46.639032
>  CELL| Vector a [angstrom]:       3.607     0.000     0.000   |a| =     
> 3.607475
>  CELL| Vector b [angstrom]:      -0.001     3.607     0.000   |b| =     
> 3.607475
>  CELL| Vector c [angstrom]:       0.000     0.000     3.584   |c| =     
> 3.583792
>  CELL| Angle (b,c), alpha [degree]:                                   
>  90.000000
>  CELL| Angle (a,c), beta  [degree]:                                    
>  90.000000
>  CELL| Angle (a,b), gamma [degree]:                                
>  90.010923
>  CELL| Numerically orthorhombic:                                     NO
>  CELL| Periodicity                                                        
>        XYZ
> ... ...
>
> &GLOBAL
>   PROJECT FCC_Cu
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   STRESS_TENSOR ANALYTICAL
>   &SUBSYS
>     &CELL
>       A 3.61 0.00 0.00
>       B 0.00 3.61 0.00
>       C 0.00 0.00 3.61
>       PERIODIC XYZ
>     &END CELL
>     &COORD
>       Cu   0.000 0.000 0.000
>       Cu   0.000 1.805 1.805
>       Cu   1.805 0.000 1.805
>       Cu   1.805 1.805 0.000
>     &END COORD
>     &KIND Cu
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q11
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME POTENTIAL
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-10
>     &END QS
>     &MGRID
>       CUTOFF 320
>       REL_CUTOFF 30
>     &END MGRID
>     &SCF
>       MAX_SCF 279
>       &DIAGONALIZATION .TRUE.
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING .TRUE.
>         ALPHA 0.5
>         METHOD DIRECT_P_MIXING
>       &END MIXING
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
>
> &MOTION
>   &CELL_OPT
>     MAX_ITER 200
>     OPTIMIZER CG
>     KEEP_SYMMETRY .TRUE.
>   &END CELL_OPT
> &END MOTION
>
> Jibiao Li
> Chongqing, China
>

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