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
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
|
! Soft x-ray absorption spectroscopy example for bcc Fe, including XAS, XMCD,
! and XMLD. Species file Fe_lo.in has an additional local orbital at the 2p
! energy. Spin-orbit coupling has to be included for 2p 1/2 - 2p 3/2 splitting.
! XAS, XMCD, and XMLD are computed via first order optical response. Fe is
! cubic, hence the following relations hold for B || z:
!
! XAS = 1/3 * Im[ 2*eps_xx + eps_zz ] = 1/3 * Tr(Im[eps])
! XMCD = Im[ sigma_xy ] = -2*Re[ eps_xy ]
! XMLD = Im[ eps_xx - eps_zz ]
!
! Similarly, the real parts of the epsilon and sigma tensor are related to the
! Faraday effect. A much larger number of k-points is necessary for a well
! converged spectrum.
! Example by Markus Meinert.
tasks
0
120
121
wplot
400 200 0
25.0 26.5
! compute the xx, xy, and zz components
optcomp
1 1
1 2
3 3
spinpol
.true.
spinorb
.true.
! use GGA
xctype
20
ngridk
8 8 8
bfieldc
0.0 0.0 0.01
! large number of empty states necessary for "continuum" absorption
nempty
20
! a Lorentzian broadening is applied to the spectrum
swidth
0.01
avec
1.0 1.0 -1.0
1.0 -1.0 1.0
-1.0 1.0 1.0
scale
2.708
atoms
1 : nspecies
'Fe_lo.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
|
