1
2! Reduced density matrix functional theory (RDMFT) example for NiO.
3
4tasks
5 0
6 300
7 10
8
9swidth
10 0.001
11
12dosocc
13 .false.
14
15dos
16  500  100  0
17 -0.6  0.6
18
19! maximum number of RDMFT self-consistent loops
20rdmmaxscl
21 2
22
23! maximum number of iterations per self-consistent loop for determining the
24! natural orbitals via steepest-descent
25maxitc
26 10
27
28! maximum number of iterations per self-consistent loop for determining the
29! occupation numbers via steepest-descent
30maxitn
31 100
32
33! RDMFT exchange-correlation functional, in this case the 'power functional'
34rdmxctype
35 2
36
37! coefficient of the power functional
38rdmalpha
39 0.65
40
41nempty
42 10
43
44ngridk
45 4  4  4
46
47vkloff
48 0.25 0.5 0.625
49
50avec
51  1.00 1.00 0.00
52  1.00 0.00 1.00
53  0.00 1.00 1.00
54
55scale
56 3.9468
57
58sppath
59 '../../../species/'
60
61atoms
62  2
63 'Ni.in'
64  1
65  0.0 0.0 0.0
66 'O.in'
67  1
68  0.5 0.5 0.5
69
70