[CP2K-user] [CP2K:19411] Re: CELL_OPT for periodic crystal

[fabia...@gmail.com]

Hi Ashley,

The ABC 4 4 12 seems a bit strange, are you sure this is correct? Two of 
the atoms are

Cu 0 0 0

Cu    3.820300    0.000000   11.683490
if your lattice is indeed 4 4 12 these two are almost on top of each other. 
I expect the cell is much too small which is why its size keeps increasing.

Also, did your scf converge and are there any warnings in the output?

Cheers,
Fabian

On Tuesday, 24 October 2023 at 15:50:28 UTC+2 Ashley Dickson wrote:

> I'm trying to perform a cell optimisation on a crystal of YBCO however the 
> calculations always seem to spit out nonsense (the cell volume continually 
> increases). I am using the structural data found on the open 
> crystallography database which should be accurate. Is there perhaps 
> something wrong with the unit cell I've chosen? The input is provided below:
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>
>   &DFT
>
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>
>     POTENTIAL_FILE_NAME GTH_POTENTIALS 
>
>     LSD
>
>     &POISSON
>
> POISSON_SOLVER PERIODIC 
>
> PERIODIC XYZ
>
> &END POISSON
>
>     
>
>  &MGRID
>
>       NGRIDS 5
>
>       CUTOFF 800
>
> REL_CUTOFF 60
>
>       
>
>     &END MGRID
>
>     &QS
>
>       METHOD GPW
>
>       EPS_PGF_ORB 1E-16
>
>       
>
>     &END QS
>
>     &SCF
>
>       &SMEAR ON
>
>       ELECTRONIC_TEMPERATURE 1000
>
>       METHOD FERMI_DIRAC
>
>       &END SMEAR
>
>       ADDED_MOS 700
>
>       CHOLESKY INVERSE
>
>       SCF_GUESS RESTART
>
>       EPS_SCF 1.0E-6
>
>       MAX_SCF 250
>
>       
>
>       
>
>             
>
>       &DIAGONALIZATION  ON
>
>               ALGORITHM STANDARD
>
>             &END DIAGONALIZATION
>
>             &MIXING  T
>
>                     METHOD BROYDEN_MIXING
>
>                     ALPHA 0.5
>
>     BETA 1.5
>
>                     NBUFFER 15
>
>    
>
>                   &END MIXING
>
>                    
>
>     &END SCF
>
>
> &KPOINTS 
>
> SCHEME MONKHORST-PACK 2 2 2
>
> FULL_GRID yes
>
> SYMMETRY yes 
>
> VERBOSE yes 
>
> PARALLEL_GROUP_SIZE -1
>
> &END KPOINTS
>
>
>     &XC
>
>       &XC_FUNCTIONAL PBE
>
>       &END XC_FUNCTIONAL
>
> &XC_GRID
>
> USE_FINER_GRID T
>
> &END XC_GRID
>
>     &END XC
>
>
>   &END DFT
>
>   &SUBSYS
>
> &COORD
>
>
> Cu 0 0 0
>
> Y    1.910150    1.942740    5.841745
>
> Ba    1.910150    1.942740    2.148944
>
> Ba    1.910150    1.942740    9.534546
>
> Cu    0.000000    0.000000   11.683490
>
> Cu    0.000000    3.885480    0.000000
>
> Cu    0.000000    3.885480   11.683490
>
> Cu    3.820300    0.000000    0.000000
>
> Cu    3.820300    0.000000   11.683490
>
> Cu    3.820300    3.885480    0.000000
>
> Cu    3.820300    3.885480   11.683490
>
> Cu    0.000000    0.000000    4.147756
>
> Cu    0.000000    3.885480    4.147756
>
> Cu    3.820300    0.000000    4.147756
>
> Cu    3.820300    3.885480    4.147756
>
> Cu    0.000000    0.000000    7.535734
>
> Cu    0.000000    3.885480    7.535734
>
> Cu    3.820300    0.000000    7.535734
>
> Cu    3.820300    3.885480    7.535734
>
> O    0.000000    1.942740    0.000000
>
> O    0.000000    1.942740   11.683490
>
> O    3.820300    1.942740    0.000000
>
> O    3.820300    1.942740   11.683490
>
> O    1.910150    0.000000    4.418579
>
> O    1.910150    3.885480    4.418579
>
> O    1.910150    0.000000    7.264911
>
> O    1.910150    3.885480    7.264911
>
> O    0.000000    1.942740    4.403858
>
> O    3.820300    1.942740    4.403858
>
> O    0.000000    1.942740    7.279632
>
> O    3.820300    1.942740    7.279632
>
> O    0.000000    0.000000    1.850665
>
> O    0.000000    3.885480    1.850665
>
> O    3.820300    0.000000    1.850665
>
> O    3.820300    3.885480    1.850665
>
> O    0.000000    0.000000    9.832825
>
> O    0.000000    3.885480    9.832825
>
> O    3.820300    0.000000    9.832825
>
> O    3.820300    3.885480    9.832825
>
>
>
>
> &END COORD  
>
>     &TOPOLOGY
>
>     
>
>     
>
>     &END TOPOLOGY
>
>     &CELL
>
>     SYMMETRY ORTHORHOMBIC
>
>       ABC    4 4 12
>
>       PERIODIC XYZ
>
>     
>
>     &END CELL
>
>     
>
>   
>
>       &KIND O
>
>         BASIS_SET DZVP-MOLOPT-SR-GTH
>
>         POTENTIAL GTH-PBE-q6
>
>       &END KIND
>
>       
>
>       &KIND Ba
>
>         BASIS_SET DZVP-MOLOPT-SR-GTH
>
>         POTENTIAL GTH-PBE-q10
>
>       &END KIND
>
>       
>
>       &KIND Y
>
>         BASIS_SET DZVP-MOLOPT-SR-GTH
>
>         POTENTIAL GTH-PBE-q11
>
>       &END KIND
>
>       
>
>       &KIND Cu
>
>         BASIS_SET DZVP-MOLOPT-SR-GTH
>
>         POTENTIAL GTH-PBE-q11
>
>       &END KIND
>
> &PRINT
>
> &CELL HIGH
>
>
> &END CELL
>
>
> &END PRINT
>
>       
>
>   &END SUBSYS
>
>   STRESS_TENSOR ANALYTICAL
>
>   
>
>   
>
> &END FORCE_EVAL
>
> &GLOBAL
>
>   PROJECT     SZV
>
>   RUN_TYPE    CELL_OPT
>
>   PRINT_LEVEL MEDIUM
>
>   
>
>   
>
>   &END GLOBAL
>
>   
>
> &MOTION
>
>
> &CELL_OPT
>
>
> KEEP_SYMMETRY .TRUE.
>
> OPTIMIZER BFGS
>
> KEEP_ANGLES
>
>
> EXTERNAL_PRESSURE [Pa] 100000
>
>
>
> &END CELL_OPT
>
>
>
>
>
>
>
>
> &END MOTION 
>
>
> Many thanks for any help,
> Ash
>

-- 
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/52de1d04-903b-4ae9-8374-fd7981d1180cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231024/ebb96dc4/attachment-0001.htm>