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&GLOBAL
EXTENDED_FFT_LENGTHS
PRINT_LEVEL MEDIUM
PROJECT TIO2
RUN_TYPE ENERGY
! TRACE
! TRACE_MAX 1000
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&LS_SCF
EPS_FILTER 1E-5
EPS_SCF 1.0E-5
MATRIX_CLUSTER_TYPE ATOMIC
MAX_SCF 1
MIXING_FRACTION 0.15
MU 0.15
PERFORM_MU_SCAN OFF
PURIFICATION_METHOD TRS4
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER ATOMIC
&END LS_SCF
&MGRID
CUTOFF 300
SKIP_LOAD_BALANCE_DISTRIBUTED
&RS_GRID
MAX_DISTRIBUTED_LEVEL 5
&END RS_GRID
&END MGRID
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
LS_SCF
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END DISTRIBUTION
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 70 70 110
&END CELL
&COORD
@INCLUDE 'TiO2_larger.xyz'
&END COORD
&KIND Ti
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q12
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&PRINT
&ATOMIC_COORDINATES OFF
&END ATOMIC_COORDINATES
&MOLECULES OFF
&END MOLECULES
&END PRINT
&END SUBSYS
&END FORCE_EVAL
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