mirror of https://gitlab.com/QEF/q-e.git
79 lines
1.7 KiB
Plaintext
79 lines
1.7 KiB
Plaintext
--
|
|
&inputepw
|
|
prefix = 'pb'
|
|
amass(1) = 207.2
|
|
outdir = './'
|
|
|
|
elph = .true.
|
|
epwwrite = .false.
|
|
epwread = .true.
|
|
vme = 'dipole'
|
|
|
|
nbndsub = 4
|
|
bands_skipped = 'exclude_bands = 1-5'
|
|
|
|
wannierize = .false.
|
|
num_iter = 300
|
|
dis_win_max = 21
|
|
dis_win_min = -3
|
|
dis_froz_min= -3
|
|
dis_froz_max= 13.5
|
|
proj(1) = 'Pb:sp3'
|
|
wdata(1) = 'bands_plot = .true.'
|
|
wdata(2) = 'begin kpoint_path'
|
|
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
|
|
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
|
|
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
|
|
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
|
|
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
|
|
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
|
|
wdata(9) = 'end kpoint_path'
|
|
wdata(10)= 'bands_plot_format = gnuplot'
|
|
iverbosity = 0
|
|
|
|
elecselfen = .false.
|
|
phonselfen = .false.
|
|
a2f = .false.
|
|
|
|
lifc = .true.
|
|
asr_typ = 'crystal'
|
|
|
|
fsthick = 1 ! eV
|
|
degaussw = 0.0 ! eV (adaptative smearing)
|
|
degaussq = 0.05 ! meV
|
|
assume_metal = .true.
|
|
ngaussw = -99 ! we want F-D distribution for metals
|
|
|
|
int_mob = .true.
|
|
iterative_bte = .true.
|
|
scattering = .true.
|
|
carrier = .false.
|
|
mp_mesh_k = .true.
|
|
epmatkqread = .true.
|
|
mob_maxiter = 30
|
|
broyden_beta = 1.0
|
|
restart = .true.
|
|
restart_step = 50
|
|
selecqread = .true.
|
|
nstemp = 2
|
|
temps = 100 300
|
|
|
|
dvscf_dir = './save'
|
|
|
|
nkf1 = 6
|
|
nkf2 = 6
|
|
nkf3 = 6
|
|
|
|
nqf1 = 6
|
|
nqf2 = 6
|
|
nqf3 = 6
|
|
|
|
nk1 = 3
|
|
nk2 = 3
|
|
nk3 = 3
|
|
|
|
nq1 = 3
|
|
nq2 = 3
|
|
nq3 = 3
|
|
/
|