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! Test of the magnetic anisotropy energy (MAE) for Fe_(1-x)Co_x where x = 1/2
! and the unit cell is tetragonal of L1_0 type.
tasks
28
500
test
.true.
npmae
3
! very tight convergence required
epspot
1.e-8
epsengy
1.e-6
rgkmax
8.0
ngridk
4 4 4
swidth
0.01
mixtype
3
! artificial strained lattice
avec
0.5 0.5 0.0
0.0 1.0 0.0
0.0 0.0 1.0
scale1
6.8
scale2
6.8
scale3
7.0
sppath
'../../species/'
atoms
2 : nspecies
'Fe.in' : spfname
1 : natoms; atposl below
0.0 0.0 0.0
'Co.in'
1
0.0 0.5 0.5
|
