Conflict in parameters of unit cell after CELL_OPTIMIZATION
Amin
amin.jaf... at gmail.com
Tue Nov 14 10:43:16 UTC 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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