1#
2#      File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      nio
7level.of.stdout                   1    # default=1 (1-3)
8level.of.fileout                  0    # default=1 (0-2)
9
10#
11# Definition of Atomic Species
12#
13
14Species.Number       2
15<Definition.of.Atomic.Species
16 Ni  Ni6.0S-s2p2d2f1   Ni_CA13S
17 O   O5.0-s2p2d1       O_CA13
18Definition.of.Atomic.Species>
19
20
21<Hubbard.U.values                 #  eV
22 Ni  1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 7.0 2d 0.0 1f 0.0
23 O   1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
24Hubbard.U.values>
25
26
27#
28# Atoms
29#
30
31Atoms.Number        4
32Atoms.SpeciesAndCoordinates.Unit   AU  # Ang|AU
33<Atoms.SpeciesAndCoordinates           # Unit=AU
341  Ni   0.000     0.000     0.000     10.0  6.0 120.01 60.0   0.00  0.0  0 off
352  Ni   3.94955   3.94955   0.000      6.0 10.0 120.01 60.0   0.00  0.0  0 off
363   O   3.94955   0.000     0.000      3.0  3.0	  0.01  0.0   0.01  0.0  0 off
374   O   3.94955   3.94955   3.94955    3.0  3.0	  0.01  0.0   0.01  0.0  0 off
38Atoms.SpeciesAndCoordinates>
39Atoms.UnitVectors.Unit             AU  #  Ang|AU
40<Atoms.UnitVectors                     # unit=AU
41 7.89910   3.94955   3.94955
42 3.94955   7.89910   3.94955
43 3.94955   3.94955   7.89910
44Atoms.UnitVectors>
45
46#
47# SCF or Electronic System
48#
49
50scf.XcType                 LSDA-CA     # LDA|LSDA-CA|LSDA-PW|GGA-PBE
51scf.Hubbard.U              on          # On|Off , default=off
52scf.Hubbard.Occupation     dual        # onsite|full|dual, default=dual
53scf.SpinPolarization       NC          # On|Off|NC
54scf.SpinOrbit.Coupling     on          # On|Off, default=off
55scf.ElectronicTemperature  300.0       # default=300 (K)
56scf.energycutoff           210.0       # default=150 (Ry)
57scf.maxIter                120         # default=40
58scf.EigenvalueSolver       band        # Recursion|Cluster|Band
59scf.Kgrid                  5 5 5       # means 4x4x4
60scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
61scf.Init.Mixing.Weight     0.010       # default=0.30
62scf.Min.Mixing.Weight      0.010       # default=0.001
63scf.Max.Mixing.Weight      0.250       # default=0.40
64scf.Kerker.factor           2.0        # default=1.0
65scf.Mixing.History          30         # default=5
66scf.Mixing.StartPulay       11         # default=6
67scf.criterion             1.0e-5       # default=1.0e-6 (Hartree)
68scf.lapack.dste            dstevx      # dstegr|dstedc|dstevx, default=dstevx
69
70
71scf.NC.Zeeman.Spin          off        # on|off, default=off
72scf.NC.Mag.Field.Spin      1.0e+2      # default=0.0(Tesla)
73scf.NC.Zeeman.Orbital       off        # on|off, default=off
74scf.NC.Mag.Field.Orbital   1.0e+3      # default=0.0(Tesla)
75
76
77#
78# Voronoi Charge
79#
80
81Voronoi.Charge              on         # default = Off
82
83
84#
85# MD or Geometry Optimization
86#
87
88MD.Type                     opt        # Nomd|Constant_Energy_MD|Opt
89MD.maxIter                   1         # default=1
90MD.TimeStep                 0.01       # default=0.5 (fs)
91MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
92
93
94
95#
96# restarting using a restart file, *.rst
97#
98
99scf.restart                 off        # on|off , default=off
100
101#
102# MO output
103#
104
105MO.fileout                  off        # on|off
106num.HOMOs                    1         # default=1
107num.LUMOs                    1         # default=1
108MO.Nkpoint                   2         # default=1
109<MO.kpoint
110 0.0  0.0  0.0
111 0.3  0.3  0.3
112MO.kpoint>
113
114
115#
116# Band dispersion
117#
118# if <Band.KPath.UnitCell does not exist,
119#     the reciprical lattice vector is employed.
120
121Band.dispersion             off        # on|off, default=off
122Band.Nkpath                  2
123<Band.kpath
124  120  1.0 0.0 0.0   0.0 0.0 0.0    Y  G
125  120  0.0 0.0 0.0   0.0 0.0 1.0    G  Z
126Band.kpath>
127
128
129#
130# DOS and LDOS
131#
132
133Dos.fileout                 off         # on|off , default=off
134Dos.Erange              -20.0  20.0     # default = -20 20
135Dos.Kgrid                  9 9 9        # default = Kgrid1 Kgrid2 Kgrid3
136
137
138#
139# output Hamiltonian and overlap
140#
141
142HS.fileout                   off        # on|off, default=off
143