File: elk.in

package info (click to toggle)
elkcode 10.4.9-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 10,480 kB
  • sloc: f90: 52,323; perl: 962; makefile: 345; sh: 296; python: 105; ansic: 67
file content (63 lines) | stat: -rw-r--r-- 738 bytes parent folder | download
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

! DFT+U test

tasks
  0
  400
  500

test
 .true.

maxscl
  10

mixtype
  1

swidth
  0.01

dft+u
  1 5             : dftu,inpdftu
  1 3 0.1469972   : is, l, U fixed

spinpol
 .true.

spinorb
 .true.

scale
  10.36175041

avec
  0.0 0.5 0.5
  0.5 0.0 0.5
  0.5 0.5 0.0

atoms
  2                                   : nspecies
  'U.in'                              : spfname
  1                                   : natoms
  0.0  0.0  0.0      0.0 0.0 0.0      : atposl, bfcmt
  'S.in'                              : spfname
  1                                   : natoms
  0.5  0.5  0.5      0.0 0.0 0.0      : atposl, bfcmt

bfieldc
  -2.0 -2.0 -2.0

reducebf
  0.5

sppath
  '../../species/'

ngridk
  2  2  2

vkloff
  0.25 0.5 0.625