pao_ml_tio2.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME BASIS_BENCH_ONLY
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    PLUS_U_METHOD MULLIKEN_CHARGES
    &MGRID
      CUTOFF 400
      NGRIDS 5
      &RS_GRID
           DISTRIBUTION_TYPE DISTRIBUTED
           MAX_DISTRIBUTED_LEVEL 4
      &END
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF
    &END QS
    &LS_SCF
      EPS_SCF  1E-9
      EPS_FILTER 1E-7
      MAX_SCF 50
      PURIFICATION_METHOD TRS4
      MIXING_FRACTION 0.20
      REPORT_ALL_SPARSITIES .FALSE.
      MATRIX_CLUSTER_TYPE MOLECULAR
      S_PRECONDITIONER NONE
      &CURVY_STEPS
      &END
      &PAO
         EPS_PAO 2.0E-7
         MAX_CYCLES 4000
         PARAMETERIZATION ROTINV
         MIXING 0.5
         MAX_PAO 0
         PENALTY_STRENGTH 0.0
         &MACHINE_LEARNING
          &TRAINING_SET
            ./test-1_0.pao
            ./test2-1_0.pao
          &END TRAINING_SET
          METHOD GAUSSIAN_PROCESS
          DESCRIPTOR OVERLAP
          TOLERANCE 1000.0
          GP_SCALE 0.15
          GP_NOISE_VAR 0.0001
          PRIOR MEAN
         &END
         !
         !          learning settings
         !
         !          MIXING 0.3
         !          MAX_PAO 200000
         !          RESTART_FILE test2-1_0.pao
         !          REGULARIZATION 1.0E-3
         !          PRECONDITION YES
         !          ! PREOPT_DM_FILE test_LS_DM_SPIN_1_RESTART.dm
         !          LINPOT_PRECONDITION_DELTA 0.01
         !          LINPOT_INITGUESS_DELTA 1E+10 ! use zero as initial guess
         !          LINPOT_REGULARIZATION_DELTA 1E-6
         !          LINPOT_REGULARIZATION_STRENGTH 1E-3
         &LINE_SEARCH
              METHOD ADAPT
         &END LINE_SEARCH
         &PRINT
           &RESTART
             BACKUP_COPIES 10
           &END RESTART
           &ML_VARIANCE
             FILENAME variance_md
           &END
           &FOCK_GAP
             FILENAME gap_md
           &END
         &END PRINT
      &END
    &END
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
   &SUBSYS
    &CELL
      A     1.6435080453012679E+02    0.0000000000000000E+00    0.0000000000000000E+00
      B     0.0000000000000000E+00    9.1184805784152502E+01    0.0000000000000000E+00
      C     0.0000000000000000E+00    0.0000000000000000E+00    8.0351424919394375E+01
      MULTIPLE_UNIT_CELL  1 1 1
    &END CELL
    &COORD
@INCLUDE 'tio2_in_acn.xyz'
    &END COORD
    &TOPOLOGY
      CONNECTIVITY USER
      PARA_RES .FALSE.
    &END TOPOLOGY
    &KIND HC
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
      PAO_BASIS_SIZE 1
      &PAO_POTENTIAL
        MAXL 4
        BETA 3.04
        WEIGHT 2.76
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.16
         WEIGHT 2.20
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
    &KIND CT
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
      PAO_BASIS_SIZE 4
      &PAO_POTENTIAL
        MAXL 4
        BETA 1.91
        WEIGHT 4.96
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.08
         WEIGHT 2.55
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
    &KIND YC
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
      PAO_BASIS_SIZE 4
      &PAO_POTENTIAL
        MAXL 4
        BETA 1.91
        WEIGHT 4.96
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.08
         WEIGHT 2.55
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
    &KIND YN
      ELEMENT N
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
      PAO_BASIS_SIZE 4
      &PAO_POTENTIAL
        MAXL 4
        BETA 1.91
        WEIGHT 4.96
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.095
         WEIGHT 3.04
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
    &KIND Ti
        POTENTIAL GTH-PBE-q12
        BASIS_SET TIO2-BASIS
        &DFT_PLUS_U
           L 2
           U_MINUS_J [eV] 6.5
        &END
      PAO_BASIS_SIZE 10
      &PAO_POTENTIAL
        MAXL 4
        BETA 1.91
        WEIGHT 4.96
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.086
         WEIGHT 1.54
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
    &KIND O
        POTENTIAL GTH-PBE-q6
        BASIS_SET TIO2-BASIS
      PAO_BASIS_SIZE 4
      &PAO_POTENTIAL
        MAXL 4
        BETA 1.91
        WEIGHT 4.96
      &END PAO_POTENTIAL
      &PAO_DESCRIPTOR
         BETA   0.099
         WEIGHT 3.44
         SCREENING 0.66
      &END PAO_DESCRIPTOR
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&MOTION
   &GEO_OPT
      &LBFGS
        TRUST_RADIUS 0.025
      &END
      OPTIMIZER LBFGS
      MAX_ITER  100
   &END
   &MD
      TEMPERATURE 300
      TIMESTEP 0.5
      STEPS 20
      ENSEMBLE NVE
   &END MD
   &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1
      &END EACH
    &END VELOCITIES
    &FORCES
      &EACH
        MD 1
      &END EACH
    &END FORCES
    &RESTART_HISTORY
      &EACH
        MD 10
      &END EACH
    &END RESTART_HISTORY
    &RESTART
      BACKUP_COPIES 3
      &EACH
        MD 1
      &END EACH
    &END RESTART
   &END PRINT
&END
&GLOBAL
  PROJECT pao_ml_md
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS
  CALLGRAPH
  WALLTIME 84600
&END GLOBAL