mirror of https://gitlab.com/QEF/q-e.git
52 lines
1.1 KiB
Plaintext
52 lines
1.1 KiB
Plaintext
&energy_current
|
|
vel_input_units="CP",
|
|
delta_t= 0.650,
|
|
file_output= 'current_hz_2pt',
|
|
eta= 0.100,
|
|
n_max= 5,
|
|
trajdir='traj/cp',
|
|
first_step=140,
|
|
last_step=146,
|
|
re_init_wfc_1 = .true. ,
|
|
re_init_wfc_2 = .true. ,
|
|
re_init_wfc_3 = .true. ,
|
|
three_point_derivative = .false. ,
|
|
n_repeat_every_step = 2 ,
|
|
ethr_small_step = 1.d-3
|
|
/
|
|
&CONTROL
|
|
calculation='md',
|
|
restart_mode='from_scratch',
|
|
pseudo_dir='../../pseudo',
|
|
outdir='./save',
|
|
disk_io = 'none',
|
|
/
|
|
&SYSTEM
|
|
ibrav=1,
|
|
celldm(1) = 10.,
|
|
nat= 3,
|
|
ntyp= 2,
|
|
ecutwfc= 40.0,
|
|
/
|
|
&ELECTRONS
|
|
conv_thr = 1.D-17,
|
|
mixing_beta = 0.7,
|
|
startingwfc = 'random',
|
|
/
|
|
&IONS
|
|
ion_velocities = 'from_input',
|
|
/
|
|
ATOMIC_SPECIES
|
|
H 1.00000000 H.pbe-vbc.UPF
|
|
O 16.00000000 O.pbe-mt.UPF
|
|
ATOMIC_POSITIONS {bohr}
|
|
H 0.57164238 0.94335166 0.96565043
|
|
H -0.24339682 -0.43501513 -1.37874473
|
|
O -0.32824556 -0.50852550 0.41309430
|
|
ATOMIC_VELOCITIES
|
|
H 0.0 0.0 0.0
|
|
H 0.0 0.0 0.0
|
|
O 0.0 0.0 0.0
|
|
K_POINTS {Gamma}
|
|
|