2012-10-29 10:14:23 +00:00
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&FORCE_EVAL
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METHOD QS
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&DFT
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2015-05-21 06:59:41 +00:00
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BASIS_SET_FILE_NAME BASIS_MOLOPT
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POTENTIAL_FILE_NAME POTENTIAL
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2013-11-04 09:02:58 +00:00
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&PRINT
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&MULLIKEN OFF
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&END MULLIKEN
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&END PRINT
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2012-10-29 10:14:23 +00:00
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&MGRID
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CUTOFF 300
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&RS_GRID
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MAX_DISTRIBUTED_LEVEL 5
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&END
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SKIP_LOAD_BALANCE_DISTRIBUTED
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-10
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LS_SCF
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&DISTRIBUTION
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BASIC_OPTIMIZATION .FALSE.
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BASIC_SPATIAL_OPTIMIZATION .TRUE.
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&END
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&END QS
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&LS_SCF
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MAX_SCF 1
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EPS_FILTER 1E-5
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EPS_SCF 1.0E-5
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MU 0.15
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MIXING_FRACTION 0.15
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S_PRECONDITIONER ATOMIC
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MATRIX_CLUSTER_TYPE ATOMIC
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PURIFICATION_METHOD TRS4
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REPORT_ALL_SPARSITIES OFF
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! SINGLE_PRECISION_MATRICES .FALSE.
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PERFORM_MU_SCAN OFF
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&END
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&SCF
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MAX_SCF 30
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EPS_SCF 1.0E-7
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&END
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&XC
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&XC_FUNCTIONAL PADE
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 70 70 110
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&END CELL
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&COORD
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@INCLUDE 'TiO2_larger.xyz'
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&END COORD
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&KIND Ti
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BASIS_SET DZVP-MOLOPT-SR-GTH
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POTENTIAL GTH-PADE-q12
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&END KIND
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&KIND O
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BASIS_SET DZVP-MOLOPT-SR-GTH
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POTENTIAL GTH-PADE-q6
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&END KIND
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&PRINT
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&ATOMIC_COORDINATES OFF
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&END
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&MOLECULES OFF
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&END
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&END
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
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PROJECT TIO2
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RUN_TYPE ENERGY
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PRINT_LEVEL MEDIUM
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EXTENDED_FFT_LENGTHS
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! TRACE
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! TRACE_MAX 1000
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&END GLOBAL
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