stmv_xtb.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      LS_SCF
      METHOD xTB
      &xTB
        DO_EWALD           T
      &END xTB
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END
    &END QS
    &PRINT
      &MULLIKEN ON
         FILENAME mulliken
      &END
    &END
    &POISSON
      &EWALD
       EWALD_TYPE SPME
       ALPHA 0.35
       O_SPLINE 5
      &END EWALD
    &END POISSON
    &LS_SCF
      EPS_SCF  1E-7
      EPS_FILTER 1E-7
      MAX_SCF 30
      PURIFICATION_METHOD TRS4
      MIXING_FRACTION 0.10
      REPORT_ALL_SPARSITIES .FALSE.
      MAX_ITER_LANCZOS 128
      EXTRAPOLATION_ORDER 1
      MATRIX_CLUSTER_TYPE MOLECULAR
      &CURVY_STEPS
      &END
      S_PRECONDITIONER NONE
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 216.832 216.832 216.832
    &END CELL
!
! coord_mol is directly derived from online available stmv.psf/stmv.pdb
! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
!
    &COORD
@INCLUDE 'coord_mol'
    &END COORD
    &TOPOLOGY
      CONNECTIVITY USER
      PARA_RES .FALSE.
    &END TOPOLOGY
   ! &TOPOLOGY
   !   CONN_FILE ./stmv.psf
   !   CONNECTIVITY PSF
   !   COORD_FILE_NAME ./stmv.pdb
   !   COORDINATE PDB
   !   PARA_RES .FALSE.
   ! &END TOPOLOGY
    &PRINT
      &ATOMIC_COORDINATES OFF
      &END
      &MOLECULES OFF
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT STMV
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS
  SAVE_MEM
#  TRACE
#  TRACE_MASTER
#  TRACE_MAX 2000
  &TIMINGS
    THRESHOLD 0.0000001
    TIME_MPI
  &END
  CALLGRAPH MASTER
&END GLOBAL
&MOTION
   &GEO_OPT
      &LBFGS
        TRUST_RADIUS 0.05
      &END
      OPTIMIZER LBFGS
      ! use more iterations for added realism.
      MAX_ITER  1
   &END
&END