File: SiO2.xspectra_dip_plane.in

package info (click to toggle)
espresso 6.7-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 311,068 kB
  • sloc: f90: 447,429; ansic: 52,566; sh: 40,631; xml: 37,561; tcl: 20,077; lisp: 5,923; makefile: 4,503; python: 4,379; perl: 1,219; cpp: 761; fortran: 618; java: 568; awk: 128
file content (33 lines) | stat: -rw-r--r-- 673 bytes parent folder | download | duplicates (4) 
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
 
 &input_xspectra
    calculation='xanes_dipole'
    prefix='SiO2',
    outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
    xonly_plot=.false.,
    xniter=2000,
    xcheck_conv=50,
    xepsilon(1)=1.0,
    xepsilon(2)=1.0,
    xepsilon(3)=0.0,
    xiabs=1,
    x_save_file='SiO2.xspectra_dip_plane.sav',
    xread_wf=.false.,
    ef_r=0.60294618180436781,
    xerror=0.001,
    wf_collect=.true.,
 / 
 &plot
    xnepoint=1000,
    xgamma=0.8,
    xemin=-10.0,
    xemax=100.0,
    terminator=.true.,
    cut_occ_states=.true.,
 &end
 &pseudos
    filecore='Si.wfc',
    r_paw(1)=2.4,
 &end
 &cut_occ
    cut_desmooth=0.1,
 &end
3 3 3 0 0 0