cp2k/benchmarks/QS_DM_LS/TiO2.inp

&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
Format all input files 2023-12-18 20:55:03 +01:00			`&GLOBAL`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`EXTENDED_FFT_LENGTHS`
			`PRINT_LEVEL MEDIUM`
			`PROJECT TIO2`
			`RUN_TYPE ENERGY`
Format all input files 2023-12-18 20:55:03 +01:00			`! TRACE`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`! TRACE_MAX 1000`
			`&END GLOBAL`
Format all input files 2023-12-18 20:55:03 +01:00
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`&FORCE_EVAL`
			`METHOD QS`
			`&DFT`
Use file discovery mechanism for regtests svn-origin-rev: 15328 2015-05-21 06:59:41 +00:00			`BASIS_SET_FILE_NAME BASIS_MOLOPT`
			`POTENTIAL_FILE_NAME POTENTIAL`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`&LS_SCF`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`EPS_FILTER 1E-5`
			`EPS_SCF 1.0E-5`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`MATRIX_CLUSTER_TYPE ATOMIC`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`MAX_SCF 1`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`MIXING_FRACTION 0.15`
Format all input files 2023-12-18 20:55:03 +01:00			`MU 0.15`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`PERFORM_MU_SCAN OFF`
			`PURIFICATION_METHOD TRS4`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`REPORT_ALL_SPARSITIES OFF`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`S_PRECONDITIONER ATOMIC`
			`&END LS_SCF`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`&MGRID`
			`CUTOFF 300`
			`SKIP_LOAD_BALANCE_DISTRIBUTED`
Format all input files 2023-12-18 20:55:03 +01:00			`&RS_GRID`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`MAX_DISTRIBUTED_LEVEL 5`
Format all input files 2023-12-18 20:55:03 +01:00			`&END RS_GRID`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`&END MGRID`
Format all input files 2023-12-18 20:55:03 +01:00			`&PRINT`
			`&MULLIKEN OFF`
switch off mulliken printing for the DM LS benchmarks svn-origin-rev: 13283 2013-11-04 09:02:58 +00:00			`&END MULLIKEN`
Format all input files 2023-12-18 20:55:03 +01:00			`&END PRINT`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`&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`
Indent @-directives and set them upercase 2024-01-16 15:09:04 +01:00			`@INCLUDE 'TiO2_larger.xyz'`
add a few linear scaling benchmark input, so we can have repeatable and comparable results svn-origin-rev: 12477 2012-10-29 10:14:23 +00:00			`&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`