05 October 2023 0 5K Report

Dear qe users please suggest where I'm wrong

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

task # 3

fr %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% weights do not add up to nc1*nc2*nc3

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

--

&inputepw

prefix = 'pb',

amass(1)=......,

outdir = './'

elph = .true.

epbwrite = .true.

epbread = .false.

epwwrite = .true.

epwread = .false.

use_ws = .false.

nbndsub = 15

bands_skipped = 'exclude_bands = 1-5'

wannierize = .true.

num_iter = 300

iprint = 2

elecselfen = .true.

phonselfen = .true.

a2f = .true.

prtgkk = .true.

fsthick = 6 ! eV

temps = 0.075 ! K

degaussw = 0.0005 ! eV

dvscf_dir = '/phonons/save',

nkf1 = 36

nkf2 = 36

nkf3 = 1

nqf1 = 36

nqf2 = 36

nqf3 = 1

nk1 = 12

nk2 = 12

nk3 = 1

nq1 = 4

nq2 = 4

nq3 = 1

/

More Km Sujata's questions See All
Similar questions and discussions