mirror of https://gitlab.com/QEF/q-e.git
27 lines
447 B
Plaintext
27 lines
447 B
Plaintext
&control
|
|
calculation='scf',
|
|
/
|
|
&system
|
|
ibrav = 14,
|
|
celldm(1) =10.0,
|
|
celldm(2) = 1.5,
|
|
celldm(3) = 2.0,
|
|
celldm(4) = 0.1,
|
|
celldm(5) = 0.2,
|
|
celldm(6) = 0.3,
|
|
nat=2, ntyp=1,
|
|
nbnd = 4,
|
|
ecutwfc = 25.0
|
|
/
|
|
&electrons
|
|
conv_thr = 1.d-8
|
|
diago_david_ndim=4
|
|
/
|
|
ATOMIC_SPECIES
|
|
H 1.0008 H.pz-vbc.UPF
|
|
ATOMIC_POSITIONS {angstrom}
|
|
H 0.00 0.00 -0.35
|
|
H 0.00 0.00 0.35
|
|
K_POINTS {automatic}
|
|
2 2 2 1 1 1
|