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! GaAs using the Perdew-Burke-Ernzerhof GGA functional and spin-orbit coupling.
tasks
0
10
25
120
121
125
180
185
186
187
500
test
.true.
bsefull
.true.
swidth
0.01
optcomp
1 2 2
wplot
50 100 4
0.0 0.5
rgkmax
6.0
xctype
20
mixtype
1
epspot
1.e-6
spinorb
.true.
avec
5.3435 5.3435 0.0000
5.3435 0.0000 5.3435
0.0000 5.3435 5.3435
sppath
'../../species/'
atoms
2 : nspecies
'Ga.in' : spfname
1 : natoms
0.00 0.00 0.00 0.0 0.0 0.0 : atposl, bfcmt
'As.in' : spfname
1 : natoms
0.25 0.25 0.25 0.0 0.0 0.0 : atposl, bfcmt
ngridk
4 4 4
vkloff
0.25 0.5 0.625
|
