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! FeAl in CsCl (B2) structure using GGA+U and interpolation between AMF and
! FLL double counting.
tasks
0
15
16
500
test
.true.
kstlist
4 8
mixtype
1
wplot
50 100 2
0.0 0.25
gmaxvr
10.0
xctype
20
dft+u
2 1 : dftu, inpdftu
1 2 0.183 0.034911967 : is, l, U, J
spinpol
.true.
bfieldc
0.0 0.0 -0.01
scale
5.496
avec
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
atoms
2 : nspecies
'Fe.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
'Al.in'
1
0.5 0.5 0.5 0.0 0.0 0.0 : atposl, bfcmt
sppath
'../../species/'
ngridk
4 4 4
|
