Tutorial B-doped Diamond phonon linewidth value error
Posted: Sat Jul 08, 2023 11:45 am
Dear experts and users,
I have run epw example phonon self energy, i have a problem during an EPW calculation.
I want to ask why my cauculation in uncorrect and mode6 phonon-linewidth.
It is my epw.in:
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 4
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elecselfen = .false.
phonselfen = .true.
a2f = .false.
fsthick = 1.36056981 ! eV
temps = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filqf = 'meshes/path.dat'
nkf1 = 50
nkf2 = 50
nkf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
Best
THANKS
I have run epw example phonon self energy, i have a problem during an EPW calculation.
I want to ask why my cauculation in uncorrect and mode6 phonon-linewidth.
It is my epw.in:
--
&inputepw
prefix = 'diam'
amass(1) = 12.01078
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 4
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_max= 7
proj(1) = 'f=0,0,0:l=-3'
elecselfen = .false.
phonselfen = .true.
a2f = .false.
fsthick = 1.36056981 ! eV
temps = 300 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../phonons/save'
filukk = './diam.ukk'
filqf = 'meshes/path.dat'
nkf1 = 50
nkf2 = 50
nkf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
Best
THANKS