The phonons exported by epw cannot match the phonons exported by matdyn.
Posted: Tue Sep 12, 2023 3:23 pm
Dear there
Nowadays I would like to use epw to calculate the linewidth for phonon. I tried to calculate the material of In5Sb3.
I tried to use Quantum Espresso to plot the phonon first, the input files are attached
Then, the EPW input file is
In order to make sure the correct of winner, I compared the DFT electronic band with wannier output insb_band.dat(from epw)
It shows the electronic bands fit very well
However, when I make the path.dat according to the 'insb_band.kpt' and then run EPW to get the 'linewidth.phself.300.000K'
The phonon shape could not fit the one from matdyn
Could someone give me some suggestions, Thanks
Yao
Nowadays I would like to use epw to calculate the linewidth for phonon. I tried to calculate the material of In5Sb3.
I tried to use Quantum Espresso to plot the phonon first, the input files are attached
Code: Select all
! generated by QEtk 2023-06-08 07:37:20 UTC+8
&CONTROL
title='Compound 2:bulk:(In 5)(Bi 3)2:tI(7):I4/mcm (140):primitive',
calculation='scf', pseudo_dir='./', outdir='./',prefix='insb'
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-15, etot_conv_thr = 1.0d-15,
/
&SYSTEM
ibrav= 0, nat= 16, ntyp= 2,
occupations = 'smearing', smearing='marzari-vanderbilt',degauss=0.05
ecutwfc = 60, ecutrho = 360,
/
&ELECTRONS
conv_thr = 1.0d-15
/
&IONS
/
ATOMIC_SPECIES
In 114.818 In.pbe-dn-kjpaw_psl.1.0.0.UPF
Sb 121.76 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
-4.1700000000 4.1700000000 6.1700000000
4.1700000000 -4.1700000000 6.1700000000
4.1700000000 4.1700000000 -6.1700000000
ATOMIC_POSITIONS (crystal)
In -0.0000000000 -0.0000000000 -0.0000000000
Sb 0.2500000000 0.2500000000 0.0000000000
In 0.5000000000 0.5000000000 0.0000000000
Sb 0.7500000000 0.7500000000 -0.0000000000
In 0.1920107763 0.6920107763 0.2058426455
In 0.5138318692 1.0138318692 0.2058426455
Sb 0.8456999354 0.3456999354 0.1913998708
Sb 0.3456999354 0.1543000646 0.5000000000
In -0.0138318692 0.1920107763 0.5000000000
In 0.3079892237 0.5138318692 0.5000000000
In 0.6920107763 0.4861681308 0.5000000000
In 1.0138318692 0.8079892237 0.5000000000
Sb 0.6543000646 0.8456999354 0.5000000000
Sb 0.1543000646 0.6543000646 0.8086001292
In 0.4861681308 -0.0138318692 0.7941573545
In 0.8079892237 0.3079892237 0.7941573545
K_POINTS {automatic}
6 6 6 0 0 0Code: Select all
Phonon
&inputph
tr2_ph=1.0d-22,
prefix='insb',
amass(1)=114.818,
amass(2)=121.76,
outdir='./'
fildvscf='dvscf',
fildyn='insb.dyn.xml',
trans=.true.,
ldisp=.true.,
nq1=2,nq2=2,nq3=2
alpha_mix(1)=0.2
/- This is the phonon dispersion from matdyn
- matdyn.png (28.17 KiB) Viewed 50167 times
Code: Select all
epw
&inputepw
prefix = 'insb'
amass(1) = 114.818
amass(2) = 121.76
outdir = './'
dvscf_dir = './save'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
! nest_fn = .true.
epwwrite = .true.
epwread = .false.
etf_mem = 1
efermi_read = .true.
fermi_energy = 9.0178
wannierize = .true.
nbndsub = 64
num_iter = 200
dis_froz_max= 11.0
dis_froz_min= 0.00
bands_skipped='exclude_bands=1-5'
proj(1) = 'In:s,p'
proj(2) = 'Sb:s,p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.00 0.50'
wdata(4) = 'X 0.00 0.00 0.50 P 0.25 0.25 0.25'
wdata(5) = 'P 0.25 0.25 0.25 N 0.00 0.50 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
elecselfen = .false.
phonselfen = .true.
a2f = .false.
fsthick = 0.8 ! eV
degaussw = 0.2 ! eV
degaussq = 0.5 ! meV
nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 2
nq2 = 2
nq3 = 2
nkf1 = 4
nkf2 = 4
nkf3 = 4
dvscf_dir = './save'
! filukk = './insb.ukk'
filqf = 'path.dat'
/
- wannier.png (29.14 KiB) Viewed 50167 times
However, when I make the path.dat according to the 'insb_band.kpt' and then run EPW to get the 'linewidth.phself.300.000K'
- epw_phonon.png (40.73 KiB) Viewed 50167 times
Could someone give me some suggestions, Thanks
Yao