1&FORCE_EVAL
2  METHOD Quickstep
3  &DFT
4    &QS
5      LS_SCF
6      METHOD xTB
7      &xTB
8        DO_EWALD           T
9      &END xTB
10      &DISTRIBUTION
11        BASIC_OPTIMIZATION .FALSE.
12        BASIC_SPATIAL_OPTIMIZATION .TRUE.
13      &END
14    &END QS
15    &PRINT
16      &MULLIKEN ON
17         FILENAME mulliken
18      &END
19    &END
20    &POISSON
21      &EWALD
22       EWALD_TYPE SPME
23       ALPHA 0.35
24       O_SPLINE 5
25      &END EWALD
26    &END POISSON
27    &LS_SCF
28      EPS_SCF  1E-7
29      EPS_FILTER 1E-7
30      MAX_SCF 30
31      PURIFICATION_METHOD TRS4
32      MIXING_FRACTION 0.10
33      REPORT_ALL_SPARSITIES .FALSE.
34      MAX_ITER_LANCZOS 128
35      EXTRAPOLATION_ORDER 1
36      MATRIX_CLUSTER_TYPE MOLECULAR
37      &CURVY_STEPS
38      &END
39      S_PRECONDITIONER NONE
40    &END
41  &END DFT
42  &SUBSYS
43    &CELL
44      ABC 216.832 216.832 216.832
45    &END CELL
46!
47! coord_mol is directly derived from online available stmv.psf/stmv.pdb
48! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
49!
50    &COORD
51@INCLUDE 'coord_mol'
52    &END COORD
53    &TOPOLOGY
54      CONNECTIVITY USER
55      PARA_RES .FALSE.
56    &END TOPOLOGY
57   ! &TOPOLOGY
58   !   CONN_FILE ./stmv.psf
59   !   CONNECTIVITY PSF
60   !   COORD_FILE_NAME ./stmv.pdb
61   !   COORDINATE PDB
62   !   PARA_RES .FALSE.
63   ! &END TOPOLOGY
64    &PRINT
65      &ATOMIC_COORDINATES OFF
66      &END
67      &MOLECULES OFF
68      &END
69    &END
70  &END SUBSYS
71&END FORCE_EVAL
72&GLOBAL
73  PROJECT STMV
74  RUN_TYPE GEO_OPT
75  PRINT_LEVEL MEDIUM
76  EXTENDED_FFT_LENGTHS
77  SAVE_MEM
78#  TRACE
79#  TRACE_MASTER
80#  TRACE_MAX 2000
81  &TIMINGS
82    THRESHOLD 0.0000001
83    TIME_MPI
84  &END
85  CALLGRAPH MASTER
86&END GLOBAL
87&MOTION
88   &GEO_OPT
89      &LBFGS
90        TRUST_RADIUS 0.05
91      &END
92      OPTIMIZER LBFGS
93      ! use more iterations for added realism.
94      MAX_ITER  1
95   &END
96&END
97