File: fleur_inpgen

package info (click to toggle)
phonopy 2.48.0-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 29,556 kB
  • sloc: python: 44,403; xml: 12,080; ansic: 3,227; cpp: 525; sh: 213; makefile: 20
file content (16 lines) | stat: -rw-r--r-- 341 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
 
Aluminium test Fleur

0.0 1.0 1.0          ! a1
1.0 0.0 1.0          ! a2
1.0 1.0 0.0          ! a3
7.656                ! aa
0.5  0.5  0.5        ! scale

1 ! num atoms
13.1 0.0 0.0 0.0

&atom element="al" id=13.1 rmt=2.50 lmax=12 lnonsph=12 /
&exco xctyp='vwn' /
&comp kmax=4.0 gmax=24.01 gmaxxc=24.01 /
&kpt div1=4 div2=4 div3=4 /
&end /