mirror of https://gitlab.com/QEF/q-e.git
36 lines
1000 B
Plaintext
36 lines
1000 B
Plaintext
&control
|
|
calculation='scf'
|
|
restart_mode='from_scratch',
|
|
/
|
|
&system
|
|
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
|
|
ecutwfc = 25.0,ecutrho = 200.0,
|
|
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
|
|
noncolin = .true.
|
|
starting_magnetization(1) = 0.5
|
|
angle1(1) = 90.0
|
|
angle2(1) = 0.0
|
|
constrained_magnetization='atomic direction'
|
|
lambda = 1
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.2
|
|
/
|
|
ATOMIC_SPECIES
|
|
Fe 55.847 Fe.pz-nd-rrkjus.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Fe 0.0 0.0 0.0
|
|
K_POINTS
|
|
11
|
|
0.0625000 0.0625000 0.0625000 1.00
|
|
0.0625000 0.0625000 0.1875000 3.00
|
|
0.0625000 0.0625000 0.3125000 3.00
|
|
0.0625000 0.0625000 0.4375000 3.00
|
|
0.0625000 0.0625000 0.5625000 3.00
|
|
0.0625000 0.0625000 0.6875000 3.00
|
|
0.0625000 0.0625000 0.8125000 3.00
|
|
0.0625000 0.0625000 0.9375000 3.00
|
|
0.0625000 0.1875000 0.1875000 3.00
|
|
0.0625000 0.1875000 0.3125000 6.00
|
|
0.0625000 0.1875000 0.4375000 6.00
|