mirror of https://gitlab.com/QEF/q-e.git
25 lines
388 B
Plaintext
25 lines
388 B
Plaintext
&control
|
|
calculation='scf',
|
|
/
|
|
&system
|
|
ibrav=1,
|
|
celldm(1)=10.0,
|
|
nat=1,
|
|
ntyp=1,
|
|
nbnd=6,
|
|
ecutwfc=25.0,
|
|
ecutrho=200.0,
|
|
occupations='from_input',
|
|
/
|
|
&electrons
|
|
mixing_beta=0.25,
|
|
/
|
|
ATOMIC_SPECIES
|
|
O 15.99994 O.pz-rrkjus.UPF
|
|
ATOMIC_POSITIONS alat
|
|
O 0.000000000 0.000000000 0.000000000
|
|
K_POINTS {gamma}
|
|
OCCUPATIONS
|
|
2 4/3 1+1/3 (1+2/2*3)/3 3*0 1-1
|
|
|