Conflict in parameters of unit cell after CELL_OPTIMIZATION

Matt W mattwa... at gmail.com
Tue Nov 14 12:45:57 CET 2017


Hi,

what do you mean when you say that the results don't agree? Massively 
wrong, or a small difference?

Does your SCF converge? I don't see any very obvious problems with your 
input at a quick glance.

Matt

On Tuesday, November 14, 2017 at 11:43:16 AM UTC+1, Amin wrote:
>
> Dear all, 
> I'm having problem with my CELL_OPT calculations. I tried to achieve 
> lattice parameters for Anatase (101) unit cell but my results are very 
> different than the other results coming from literature. Specially the 
> results mentioned in the reference paper of this exercise: 
> https://www.cp2k.org/exercises:2015_pitt:gga
> I tried with/without the repetition of the unit cell but the final lattice 
> parameters was not consistent with those mentioned in literature.
> I would be grateful if someone takes a look to my input file and reminds 
> me what's wrong with my calculations. thanks.
>
> &GLOBAL
>   PROJECT cell3
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL LOW
>   EXTENDED_FFT_LENGTHS
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD Quickstep
>   STRESS_TENSOR ANALYTICAL
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     UKS
>     WFN_RESTART_FILE_NAME s-RESTART.wfn
>     MULTIPLICITY 1
>     &QS
>       METHOD GPW
>     &END QS
>     &MGRID
>       CUTOFF 800
>       REL_CUTOFF 60
>     &END MGRID
>     &SCF
>       EPS_SCF 1.0E-6
>       MAX_SCF 150
>       &OUTER_SCF
>         EPS_SCF 1.0E-6
>         MAX_SCF 40
>       &END
>       &OT
>         PRECONDITIONER FULL_SINGLE
>         MINIMIZER CG
>       &END OT
>       SCF_GUESS ATOMIC
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       &vdW_POTENTIAL
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           TYPE DFTD3(BJ)
>           REFERENCE_FUNCTIONAL PBE
>           CALCULATE_C9_TERM .FALSE.
>           PARAMETER_FILE_NAME ./dftd3.dat
>           R_CUTOFF 15.0
>         &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>     &END XC
>     &PRINT
>       &HIRSHFELD
>         SELF_CONSISTENT .TRUE.
>       &END HIRSHFELD
>     &END PRINT
>     &POISSON
>       PERIODIC XYZ
>       POISSON_SOLVER PERIODIC
>     &END POISSON
>   &END DFT
>     
>   &SUBSYS
>     &CELL
>       ABC 10.2394 3.7845 3.513
>       PERIODIC XYZ
>       MULTIPLE_UNIT_CELL 1 3 3 
>     &END CELL
>     &TOPOLOGY
>             MULTIPLE_UNIT_CELL 1 3 3
>     &END TOPOLOGY
>     &COORD
>       @INCLUDE 'cell3.coord'
>     &END COORD
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND Ti
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q12
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     OPTIMIZER BFGS
>   &END GEO_OPT
>   &CELL_OPT
>           KEEP_SYMMETRY TRUE
>           KEEP_ANGLES   TRUE
>   &END        
> &END MOTION
>
> cell3.coord:
>
> O     7.692165e-01 -3.336155e-17  1.170579e+00    0.07512 -0.00000  0.33321
> O     5.888893e+00  1.892250e+00  1.170579e+00    0.57512  0.50000  0.33321
> Ti    4.049520e+00  1.892250e+00  1.902225e+00    0.39549  0.50000  0.54148
> Ti    9.169196e+00 -3.976756e-16  1.902225e+00    0.89549 -0.00000  0.54148
> O     3.678746e+00 -1.595502e-16  2.049708e+00    0.35928 -0.00000  0.58346
> O     8.798422e+00  1.892250e+00  2.049708e+00    0.85928  0.50000  0.58346
> O     2.210147e+00  1.892250e+00  2.633872e+00    0.21585  0.50000  0.74975
> O     7.329824e+00 -3.179005e-16  2.633872e+00    0.71585 -0.00000  0.74975
> Ti    1.839373e+00 -7.977512e-17  2.781355e+00    0.17964 -0.00000  0.79173
> Ti    6.959049e+00  1.892250e+00  2.781355e+00    0.67964  0.50000  0.79173
> O     0.000000e+00  0.000000e+00  3.513001e+00    0.00000  0.00000  1.00000
> O     5.119676e+00  1.892250e+00  3.513001e+00    0.50000  0.50000  1.00000
>
>
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