Conflict in parameters of unit cell after CELL_OPTIMIZATION

Amin amin.jaf... at gmail.com
Tue Nov 14 11:43:16 CET 2017


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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