mirror of https://gitlab.com/QEF/q-e.git
31 lines
498 B
Plaintext
Executable File
31 lines
498 B
Plaintext
Executable File
&CONTROL
|
|
calculation = 'relax'
|
|
/
|
|
&SYSTEM
|
|
ibrav = 1,
|
|
celldm(1) = 12.0
|
|
nat = 5,
|
|
ntyp = 2,
|
|
ecutwfc = 30.D0,
|
|
ecutrho = 120.D0,
|
|
tot_charge = +1.0
|
|
nbnd = 8
|
|
assume_isolated='martyna-tuckerman'
|
|
/
|
|
&ELECTRONS
|
|
conv_thr = 1.D-7,
|
|
mixing_beta = 0.7D0,
|
|
/
|
|
&IONS
|
|
/
|
|
ATOMIC_SPECIES
|
|
N 1.00 N.pbe-paw_kj.UPF
|
|
H 1.00 H.pbe-paw_kj.UPF
|
|
ATOMIC_POSITIONS {bohr}
|
|
N 0.0 0.0 0.0 0 0 0
|
|
H 1.0 1.0 1.0
|
|
H -1.0 -1.0 1.0
|
|
H -1.0 1.0 -1.0
|
|
H 1.0 -1.0 -1.0
|
|
K_POINTS Gamma
|