mirror of https://gitlab.com/QEF/q-e.git
28 lines
535 B
Plaintext
28 lines
535 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
prefix = 'BAs'
|
|
restart_mode = 'from_scratch'
|
|
pseudo_dir = '../../pseudo/'
|
|
/
|
|
&system
|
|
ibrav = 2
|
|
celldm(1) = 9.11
|
|
nat = 2
|
|
ntyp = 2
|
|
ecutwfc = 40.0
|
|
/
|
|
&electrons
|
|
diagonalization = 'david'
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-10
|
|
/
|
|
ATOMIC_SPECIES
|
|
B 10.81 B.pz-vbc.UPF
|
|
As 74.922 As.pz-bhs.UPF
|
|
ATOMIC_POSITIONS crystal
|
|
B 0.125 0.125 0.125
|
|
As -0.125 -0.125 -0.125
|
|
K_POINTS automatic
|
|
3 3 3 0 0 0
|
|
|