File: inputA

package info (click to toggle)
abinit 9.10.4-3
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 518,712 kB
  • sloc: xml: 877,568; f90: 577,240; python: 80,760; perl: 7,019; ansic: 4,585; sh: 1,925; javascript: 601; fortran: 557; cpp: 454; objc: 323; makefile: 77; csh: 42; pascal: 31
file content (28 lines) | stat: -rw-r--r-- 1,159 bytes parent folder | download | duplicates (6)
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
 #test silicon linear chain : generate potential and wf at k
 acell   3*10.00                                                                
 ecut  1.20                                                                    
 densty 1.2
 diemac 12.0d0
 intxc 1
 kptopt 0
 kpt                                                                           
   0.00000   0.00000   0.00000
   0.00000   0.00000   0.50000
 natom  2 nband 04                                                             
 ngfft  3*16 
 nkpt  2                                                             
 nline 2                                                                       
 nstep 8                                                                      
 nsym 1
 ntypat  1                                                             
 occ  4*2.0d0                                                                  
 occopt 0
 prtvol 10
 rprim   1.0 0.0 0.0    0.0 1.0 0.0   0.0 0.0 1.0                              
 timopt -1
 xred 0.0 0.0 -0.15
      0.0 0.0  0.15                                                          
 tolwfr 1.e-22
 typat  1 1        
 wtk 2*1
 znucl 14.0