1&FORCE_EVAL
2  METHOD Quickstep
3  &DFT
4    BASIS_SET_FILE_NAME BASIS_SET
5    POTENTIAL_FILE_NAME POTENTIAL
6    &MGRID
7      CUTOFF 200
8    &END MGRID
9    &QS
10      EPS_DEFAULT 1.0E-8
11    &END QS
12    &SCF
13      EPS_SCF 1.0E-4
14      SCF_GUESS ATOMIC
15    &END SCF
16    &XC
17      &XC_FUNCTIONAL Pade
18      &END XC_FUNCTIONAL
19    &END XC
20    &EXTERNAL_POTENTIAL
21      FUNCTION A*X
22      PARAMETERS A
23      VALUES [eV*angstrom^-1] 1.0
24    &END
25    &PRINT
26      &EXTERNAL_POTENTIAL_CUBE
27        FILENAME =pot.cube
28        STRIDE 1
29        &EACH
30           MD 5
31        &END
32      &END EXTERNAL_POTENTIAL_CUBE
33      &DERIVATIVES
34      &END DERIVATIVES
35    &END PRINT
36  &END DFT
37  &SUBSYS
38    &CELL
39      ABC 6.0 6.0 6.0
40    &END CELL
41    &COORD
42    O   0.000000    0.000000   -0.065587
43    H   0.000000   -0.757136    0.520545
44    H   0.000000    0.757136    0.520545
45    &END COORD
46    &TOPOLOGY
47       &CENTER_COORDINATES
48       &END CENTER_COORDINATES
49    &END TOPOLOGY
50    &KIND H
51      BASIS_SET DZVP-GTH-PADE
52      POTENTIAL GTH-PADE-q1
53    &END KIND
54    &KIND O
55      BASIS_SET DZVP-GTH-PADE
56      POTENTIAL GTH-PADE-q6
57    &END KIND
58  &END SUBSYS
59&END FORCE_EVAL
60&GLOBAL
61  PROJECT H2O-2
62  RUN_TYPE MD
63  PRINT_LEVEL LOW
64&END GLOBAL
65&MOTION
66  &MD
67    ENSEMBLE NVT
68    STEPS 5
69    TIMESTEP 0.5
70    TEMPERATURE 300.0
71    &THERMOSTAT
72      &NOSE
73        LENGTH 3
74        YOSHIDA 3
75        TIMECON 100.0
76        MTS 2
77      &END NOSE
78    &END
79  &END MD
80&END MOTION
81