mirror of https://gitlab.com/QEF/q-e.git
73 lines
1.5 KiB
Plaintext
73 lines
1.5 KiB
Plaintext
--
|
|
&inputepw
|
|
prefix = 'mos2'
|
|
outdir = './'
|
|
|
|
elph = .true.
|
|
epbwrite = .true.
|
|
epbread = .false.
|
|
epwwrite = .true.
|
|
epwread = .false.
|
|
|
|
etf_mem = 1
|
|
lpolar = .true.
|
|
vme = 'wannier'
|
|
|
|
use_ws = .false.
|
|
lifc = .false.
|
|
|
|
nbndsub = 10
|
|
bands_skipped = 'exclude_bands = 1-24'
|
|
|
|
system_2d = 'quadrupole'
|
|
|
|
wannierize = .true.
|
|
num_iter = 5000
|
|
iprint = 2
|
|
dis_win_max = -0.8
|
|
dis_win_min = -6.8
|
|
dis_froz_max= -3.6
|
|
proj(1) = 'Mo:d'
|
|
wdata(1) = 'bands_plot = .true.'
|
|
wdata(2) = 'begin kpoint_path'
|
|
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
|
|
wdata(4) = 'M 0.50 0.00 0.00 K 0.333333333333 0.333333333333 0.00'
|
|
wdata(5) = 'K 0.333333333333 0.333333333333 0.00 G 0.0 0.0 0.00'
|
|
wdata(6) = 'end kpoint_path'
|
|
wdata(7) = 'bands_plot_format = gnuplot'
|
|
wdata(8) = 'dis_num_iter = 5000'
|
|
wdata(9) = 'num_print_cycles = 10'
|
|
wdata(10) = 'dis_mix_ratio = 1.0'
|
|
wdata(11) = 'conv_tol = 1E-12'
|
|
wdata(12) = 'conv_window = 4'
|
|
|
|
elecselfen = .false.
|
|
phonselfen = .false.
|
|
a2f = .false.
|
|
|
|
fsthick = 20 ! eV
|
|
nstemp = 1
|
|
temps = 300
|
|
degaussw = 0.01 ! eV
|
|
|
|
dvscf_dir = './save'
|
|
|
|
band_plot = .false.
|
|
prtgkk = .true.
|
|
|
|
nkf1 = 1
|
|
nkf2 = 1
|
|
nkf3 = 1
|
|
nqf1 = 6
|
|
nqf2 = 1
|
|
nqf3 = 1
|
|
|
|
nk1 = 4
|
|
nk2 = 4
|
|
nk3 = 1
|
|
nq1 = 2
|
|
nq2 = 2
|
|
nq3 = 1
|
|
/
|
|
|