cell_opt of anatase
motta... at hotmail.com
motta... at hotmail.com
Thu Dec 1 14:34:33 UTC 2011
Hi
I am a newby of this group.
My probles is the follow: I am trying to perform a cell optimization
of an TiO2 anatase structure, but somewhat does not work. In fact
after tree or four cell cycles the cell expands to much and the
geometry optimization lead to an unrealistic structure too far from
the anatase experimental structure and sine this trend I decide to
stop the run. I started with a 2x2x2 unit cell of anatase (96 atoms)
as the following input declares:
#&EXT_RESTART
# RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-1.restart
# RESTART_COUNTERS F
# RESTART_POS T
# RESTART_VEL F
# RESTART_THERMOSTAT T
# RESTART_CONSTRAINT F
# RESTART_CELL F
# RESTART_BAROSTAT F
#&END EXT_RESTART
&GLOBAL
PROJECT tio2_2x2x2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../BASIS_MOLOPT
POTENTIAL_FILE_NAME ../GTH_POTENTIALS
CHARGE 0
&MGRID
CUTOFF 400
NGRIDS 5
&END MGRID
&QS
METHOD GPW
&END QS
# WFN_RESTART_FILE_NAME ./tio2_anatase2x2-GEO_OPT-2-RESTART.wfn
&SCF
MAX_SCF 40
EPS_SCF 1.0E-6
CHOLESKY OFF
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART
&END
&RESTART_HISTORY
&END
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
REFERENCE_FUNCTIONAL PBE
PARAMETER_FILE_NAME ../dftd3.dat
TYPE DFTD3
R_CUTOFF [angstrom] 30
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 7.552 7.552 11.328 18.972
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORDINATE XYZ
COORD_FILE_NAME ./tio2_2x2x2_ini.xyz
CONNECTIVITY OFF
&END TOPOLOGY
&KIND O
BASIS_SET TZVP-MOLOPT-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Ti
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE-q12
&END KIND
&END SUBSYS
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
TYPE GEO_OPT
OPTIMIZER CG
MAX_ITER 1000
KEEP_ANGLES T
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
TYPE minimization
OPTIMIZER BFGS
MAX_ITER 1000
&END GEO_OPT
&PRINT
&TRAJECTORY
&EACH
CELL_OPT 1
&END EACH
&END TRAJECTORY
&STRESS
&END STRESS
&END PRINT
&END MOTION
the starting geometry was taken from litterature
Ti 0.000000000 0.000000000 0.000000000
Ti 1.888000000 1.888000000 4.743000000
Ti 0.000000000 1.888000000 2.372000000
Ti 1.888000000 0.000000000 7.114000000
O 0.000000000 0.000000000 1.973000000
O 1.888000000 1.888000000 6.716000000
O 0.000000000 1.888000000 4.345000000
O 1.888000000 0.000000000 9.088000000
O 1.888000000 0.000000000 5.141000000
O 0.000000000 1.888000000 0.398000000
O 1.888000000 1.888000000 2.770000000
O 0.000000000 0.000000000 7.513000000
Ti 3.776000000 0.000000000 0.000000000
Ti 5.664000000 1.888000000 4.743000000
Ti 3.776000000 1.888000000 2.372000000
Ti 5.664000000 0.000000000 7.114000000
O 3.776000000 0.000000000 1.973000000
O 5.664000000 1.888000000 6.716000000
O 3.776000000 1.888000000 4.345000000
O 5.664000000 0.000000000 9.088000000
O 5.664000000 0.000000000 5.141000000
O 3.776000000 1.888000000 0.398000000
O 5.664000000 1.888000000 2.770000000
O 3.776000000 0.000000000 7.513000000
Ti 0.000000000 3.776000000 0.000000000
Ti 1.888000000 5.664000000 4.743000000
Ti 0.000000000 5.664000000 2.372000000
Ti 1.888000000 3.776000000 7.114000000
O 0.000000000 3.776000000 1.973000000
O 1.888000000 5.664000000 6.716000000
O 0.000000000 5.664000000 4.345000000
O 1.888000000 3.776000000 9.088000000
O 1.888000000 3.776000000 5.141000000
O 0.000000000 5.664000000 0.398000000
O 1.888000000 5.664000000 2.770000000
O 0.000000000 3.776000000 7.513000000
Ti 3.776000000 3.776000000 0.000000000
Ti 5.664000000 5.664000000 4.743000000
Ti 3.776000000 5.664000000 2.372000000
Ti 5.664000000 3.776000000 7.114000000
O 3.776000000 3.776000000 1.973000000
O 5.664000000 5.664000000 6.716000000
O 3.776000000 5.664000000 4.345000000
O 5.664000000 3.776000000 9.088000000
O 5.664000000 3.776000000 5.141000000
O 3.776000000 5.664000000 0.398000000
O 5.664000000 5.664000000 2.770000000
O 3.776000000 3.776000000 7.513000000
Ti 0.000000000 0.000000000 9.486000000
Ti 1.888000000 1.888000000 14.229000000
Ti 0.000000000 1.888000000 11.858000000
Ti 1.888000000 0.000000000 16.601000000
O 0.000000000 0.000000000 11.459000000
O 1.888000000 1.888000000 16.202000000
O 0.000000000 1.888000000 13.831000000
O 1.888000000 0.000000000 18.574000000
O 1.888000000 0.000000000 14.627000000
O 0.000000000 1.888000000 9.884000000
O 1.888000000 1.888000000 12.256000000
O 0.000000000 0.000000000 16.999000000
Ti 3.776000000 0.000000000 9.486000000
Ti 5.664000000 1.888000000 14.229000000
Ti 3.776000000 1.888000000 11.858000000
Ti 5.664000000 0.000000000 16.601000000
O 3.776000000 0.000000000 11.459000000
O 5.664000000 1.888000000 16.202000000
O 3.776000000 1.888000000 13.831000000
O 5.664000000 0.000000000 18.574000000
O 5.664000000 0.000000000 14.627000000
O 3.776000000 1.888000000 9.884000000
O 5.664000000 1.888000000 12.256000000
O 3.776000000 0.000000000 16.999000000
Ti 0.000000000 3.776000000 9.486000000
Ti 1.888000000 5.664000000 14.229000000
Ti 0.000000000 5.664000000 11.858000000
Ti 1.888000000 3.776000000 16.601000000
O 0.000000000 3.776000000 11.459000000
O 1.888000000 5.664000000 16.202000000
O 0.000000000 5.664000000 13.831000000
O 1.888000000 3.776000000 18.574000000
O 1.888000000 3.776000000 14.627000000
O 0.000000000 5.664000000 9.884000000
O 1.888000000 5.664000000 12.256000000
O 0.000000000 3.776000000 16.999000000
Ti 3.776000000 3.776000000 9.486000000
Ti 5.664000000 5.664000000 14.229000000
Ti 3.776000000 5.664000000 11.858000000
Ti 5.664000000 3.776000000 16.601000000
O 3.776000000 3.776000000 11.459000000
O 5.664000000 5.664000000 16.202000000
O 3.776000000 5.664000000 13.831000000
O 5.664000000 3.776000000 18.574000000
O 5.664000000 3.776000000 14.627000000
O 3.776000000 5.664000000 9.884000000
O 5.664000000 5.664000000 12.256000000
O 3.776000000 3.776000000 16.999000000
thanks in advace
Alessandro
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