mirror of https://gitlab.com/QEF/q-e.git
178 lines
2.2 KiB
Plaintext
178 lines
2.2 KiB
Plaintext
|
|
Program POST-PROC v.3.1.1 starts ...
|
|
Today is 9Oct2006 at 15:37:14
|
|
|
|
Parallel version (MPI)
|
|
|
|
Number of processors in use: 2
|
|
R & G space division: proc/pool = 2
|
|
|
|
Reading nscf_save data
|
|
|
|
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
|
|
|
|
Proc/ planes cols G planes cols G columns G
|
|
Pool (dense grid) (smooth grid) (wavefct grid)
|
|
1 9 99 957 9 99 957 42 230
|
|
2 9 100 960 9 100 960 43 229
|
|
0 18 199 1917 18 199 1917 85 459
|
|
|
|
|
|
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 133
|
|
nelec = 8.00 nkb = 2 ngl = 52
|
|
|
|
Spin CASE ( default = unpolarized )
|
|
|
|
Wannier mode is: library
|
|
|
|
Setting up...
|
|
|
|
MP grid is 4 x 4 x 4
|
|
- Number of atoms is ( 2)
|
|
- Number of wannier functions is ( 4)
|
|
- All guiding functions are given
|
|
- All neighbours are found
|
|
|
|
|
|
Opening pp-files
|
|
|
|
Ylm expansion
|
|
|
|
AMN
|
|
iknum = 64
|
|
1
|
|
2
|
|
3
|
|
4
|
|
5
|
|
6
|
|
7
|
|
8
|
|
9
|
|
10
|
|
11
|
|
12
|
|
13
|
|
14
|
|
15
|
|
16
|
|
17
|
|
18
|
|
19
|
|
20
|
|
21
|
|
22
|
|
23
|
|
24
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
30
|
|
31
|
|
32
|
|
33
|
|
34
|
|
35
|
|
36
|
|
37
|
|
38
|
|
39
|
|
40
|
|
41
|
|
42
|
|
43
|
|
44
|
|
45
|
|
46
|
|
47
|
|
48
|
|
49
|
|
50
|
|
51
|
|
52
|
|
53
|
|
54
|
|
55
|
|
56
|
|
57
|
|
58
|
|
59
|
|
60
|
|
61
|
|
62
|
|
63
|
|
64
|
|
|
|
AMN calculated
|
|
|
|
MMN
|
|
iknum = 64
|
|
1
|
|
2
|
|
3
|
|
4
|
|
5
|
|
6
|
|
7
|
|
8
|
|
9
|
|
10
|
|
11
|
|
12
|
|
13
|
|
14
|
|
15
|
|
16
|
|
17
|
|
18
|
|
19
|
|
20
|
|
21
|
|
22
|
|
23
|
|
24
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
30
|
|
31
|
|
32
|
|
33
|
|
34
|
|
35
|
|
36
|
|
37
|
|
38
|
|
39
|
|
40
|
|
41
|
|
42
|
|
43
|
|
44
|
|
45
|
|
46
|
|
47
|
|
48
|
|
49
|
|
50
|
|
51
|
|
52
|
|
53
|
|
54
|
|
55
|
|
56
|
|
57
|
|
58
|
|
59
|
|
60
|
|
61
|
|
62
|
|
63
|
|
64
|
|
|
|
MMN calculated
|