forked from obaica/bands4vasp
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathinfofile
52 lines (47 loc) · 3.12 KB
/
infofile
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
Usage: ebs [OPTION] ... [file]
Options:
--help Display this information.
--info The same as --help.
--inpar copy the default INPAR file to your current directory.
--fermi [file] make a fermisurface calculation.
--pre-lines $1 $2 prepare a multi directory with the k-points in
KPOINTS file after the flag '#makepath'.
$1 = directory for the prepared VASP files
$2 = name for the multidirectory
--pre-circle $1 $2 $3 prepare a multi directory with a circle given in
the KPOINTS file after the flag '#makepath'.
There should be 3 points:
1.The first point is the center of the circle
2.The second point is the start point
3.The third point is the end point
It calculates the points along the circle in
a mathematically positv sense.
The calculation will be done as a line from
the given center to each calculated point.
$1 = directory for the prepared VASP files
$2 = number of equidistant points on the circle
$3 = name for the multidirectory
--pre-surface $1 $2 $3 prepare a multi directory with a surface of lines given
in the KPOINTS file after the flag '#makepath'.
There should be 3 points:
1.The first corner of the surface where the calculation starts
2.The second corner of the surface, which defines with the first
given point the direction of the line calculations
3.The third corner of the surface, which defines with the 2nd
corner the direction of the translation of the lines
$1 = directory for the prepared VASP files
$2 = number of equidistant lines on the surface
$3 = name for the multidirectory
Passing files:
There are 3 ways to pass files to band4VASP
-Single path: If you only have one path of calculation data you can go eather in the directory
and just execute band4VASP or you can pass the directory in which the data are stored.
=> ebs "directory"
-Multi path: If you have more than one path (e.g. Fermisurface) you should named it equaly dispite
a number in the name, or simply use the --pre options of band4VASP. You can start
the multipath calculation by passing a %-sign as a placeholder for numbers. If we have:
"1fermi 2fermi 3fermi 4fermi 5fermi 6fermi 7fermi ..." we can simply enter:
ebs %fermi
-Fermisurface: For a Fermisurface you pass the multi path structure with a %-sign as discribed befor.
You only add the option --fermi to the command:
ebs --fermi %fermi