1#
2# MgCO3 in primitive cell. SZ. A couple of MD steps
3#
4SystemName	MgCo3 R-3c test -- SZ, 100 Ry
5SystemLabel	mgco3
6NumberOfSpecies		3
7NumberOfAtoms	       10
8%block ChemicalSpeciesLabel
9      1      12     Mg
10      2       6     C
11      3       8     O
12%endblock ChemicalSpeciesLabel
13
14##%block PS.Lmax            # Block to be used for DZP calculations
15##    Mg    3
16##     C    2
17##     O    3
18##%endblock PS.Lmax
19
20PAO.BasisSize  SZ
21
22# Rhombohedral primitive cell
23# (HEX 3-fold cell had A=4.635 and C=15.023, so alpha=48.179 degrees
24#  and a=5.67783 Ang)
25
26LatticeConstant     5.67783 Ang
27%block LatticeParameters
281.0 1.0 1.0 48.179 48.179 48.179
29%endblock LatticeParameters
30
31AtomicCoordinatesFormat    Fractional
32
33%block AtomicCoordinatesAndAtomicSpecies
34  0.0         0.0         0.0      1
35  0.5         0.5         0.5      1
36  0.25        0.25        0.25     2
37 -0.25       -0.25       -0.25     2
38  0.5274     -0.0274      0.25     3
39  0.25        0.5274     -0.0274   3
40 -0.0274      0.25        0.5274   3
41 -0.5274      0.0274     -0.25     3
42 -0.25       -0.5274      0.0274   3
43  0.0274     -0.25       -0.5274   3
44%endblock AtomicCoordinatesAndAtomicSpecies
45
46kgrid_cutoff 15.0 Ang
47
48Solution.Method       diagon
49MeshCutoff             100 Ry
50DM.NumberBroyden       4
51DM.UseSaveDM           T
52DM.MixingWeight        0.1         # New DM amount for next SCF cycle
53DM.Tolerance           1.d-4       # Tolerance in maximum difference
54                                   # between input and output DM
55WriteCoorStep      .true.
56WriteForces        .true.
57
58MD.TypeOfRun         Verlet
59MD.Initial.Time.Step      1
60MD.Final.Time.Step        2
61MD.Length.Time.Step       1.0 fs
62
63%block Projected-density-of-states
64-30.00 15.00 0.200 500 eV
65%endblock Projected-density-of-states
66