File: elk.in

package info (click to toggle)
elkcode 5.4.24-2
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 12,840 kB
  • sloc: f90: 48,415; fortran: 22,457; perl: 965; makefile: 384; sh: 369; python: 105; ansic: 67
file content (43 lines) | stat: -rw-r--r-- 783 bytes parent folder | download | duplicates (5)
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

! Band structure of silicon. The points listed after plot1d below are the
! vertices joined in the band structure.

tasks
  0
  20

! use Broyden mixing
mixtype
  3

avec
  5.13  5.13  0.00
  5.13  0.00  5.13
  0.00  5.13  5.13

sppath
  '../../../species/'

atoms
  1                                 : nspecies
  'Si.in'                           : spfname
  2                                 : natoms; atposl below
  0.0  0.0  0.0
  0.25 0.25 0.25

ngridk
  2  2  2

vkloff
  0.25  0.5  0.625

! These are the vertices to be joined for the band structure plot
plot1d
  7 200                                 : nvp1d, npp1d
  0.0   0.0   1.0                       : vlvp1d
  0.5   0.5   1.0
  0.0   0.0   0.0
  0.5   0.0   0.0
  0.5   0.5   0.0
  0.5   0.25 -0.25
  0.5   0.0   0.0