[CP2K-user] [CP2K:19410] CELL_OPT for periodic crystal

[Ashley Dickson]

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

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