EPW's phonon dispersion is inconsistent with QE's result

[jspeng]

Dear all:
I've calculated the phonon dispersion of naphthalene for weeks as a freshman , but i meet a problem when i use EPW to calculate phonon dispersion of naphthalene. When i calculate sic's phonon dispersion with EPW, i found it is almostly consistent with the QE result. However, when it comes to naphthalene, it doesn't work. And the figures below are QE's result and EPW's result. My input file will attach after it. I hope someone could help me.

QE's result
[img][https://i.loli.net/2020/08/13/ohV3FydTU97HwPm.png]

EPW's result
[img][https://i.loli.net/2020/08/13/8MNwDoFIq3LsiKf.png]

QE's input

scf.in
-----------------------------------------------------------
&control
calculation = 'scf'
prefix = 'napht'
restart_mode = 'from_scratch'
wf_collect = .false.
pseudo_dir = '/data/home/jspeng/espresso/pseudo'
outdir = './'
tprnfor = .true. !calculate forces
tstress = .true. !calculate stress
/
&system
ibrav=0,
celldm(1)= 15.32199397
nat=36,
ntyp=2,
ecutwfc=60,
ecutrho=600,
occupations = 'smearing'
smearing = 'gauss'
degauss = 1.0d-9
nbnd = 96
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 12.01078 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.007940d0 H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
C 0.081425852 0.016578000 0.320425540
C 0.418563591 0.516578633 0.679561956
C 0.918568223 0.983429349 0.679566194
C 0.581425272 0.483420039 0.320421614
C 0.109536973 0.152891341 0.216967674
C 0.390453781 0.652894793 0.783031949
C 0.890450629 0.847099642 0.783026330
C 0.609537634 0.347109257 0.216971160
C 0.046735358 0.099521927 0.036652394
C 0.453254739 0.599524315 0.963339212
C 0.953256278 0.900476146 0.963345888
C 0.546738013 0.400474080 0.036652955
C 0.073281485 0.236543501 0.926610989
C 0.426711824 0.736536528 0.073385646
C 0.926711917 0.763465068 0.073383309
C 0.573273521 0.263470909 0.926599644
C 0.989266875 0.820195453 0.248086166
C 0.510729800 0.320187579 0.751919324
C 0.010721643 0.179799473 0.751907756
C 0.489267085 0.679804682 0.248087034
H 0.130354682 0.060288819 0.458678341
H 0.369637221 0.560287937 0.541319067
H 0.869636610 0.939711193 0.541317391
H 0.630354818 0.439709201 0.458679729
H 0.179868851 0.304754782 0.271710803
H 0.320123069 0.804753111 0.728283974
H 0.820123570 0.695248369 0.728284733
H 0.679868138 0.195245174 0.271710031
H 0.144899815 0.387460949 0.982909846
H 0.355088380 0.887461819 0.017083198
H 0.855088700 0.612536665 0.017083609
H 0.644903165 0.112531931 0.982912660
H 0.967281381 0.713650483 0.330850532
H 0.532708051 0.213649357 0.669142406
H 0.032708263 0.286351359 0.669142611
H 0.467280791 0.786348134 0.330850337

K_POINTS automatic
4 6 4 0 0 0

CELL_PARAMETERS (alat=15.32199397)
1.070650066 -0.000000900 0.015729322
-0.000000687 0.776651697 -0.000000193
-0.631530124 -0.000000272 0.902091712
-------------------------------------------------------------------------------------

ph.in
-------------------------------------------------------------------------------------
phonon calculation
&inputph
prefix = 'napht',
fildyn = 'napht.dyn',
ldisp = .true. !run calculates phonons for a grid of q-points specified by nq1, nq2, nq3
fildvscf = 'dvscf'
outdir='./outdir/'
tr2_ph = 1.0d-16,
nq1=2, nq2=3, nq3=2,
! episl = .true.
/
-------------------------------------------------------------------------------------

EPW's input
nscf.epw.in
-------------------------------------------------------------------------------------
&control
calculation = 'nscf'
prefix = 'napht'
restart_mode = 'from_scratch'
wf_collect = .false.
pseudo_dir = '/data/home/jspeng/espresso/pseudo'
outdir = './'
tprnfor = .true. !calculate forces
tstress = .true. !calculate stress
/
&system
ibrav=0,
celldm(1)= 15.32199397
nat=36,
ntyp=2,
ecutwfc=60,
ecutrho=600,
occupations = 'smearing'
smearing = 'gauss'
degauss = 1.0d-9
nbnd = 96
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 12.01078 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.007940d0 H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
C 0.081425852 0.016578000 0.320425540
C 0.418563591 0.516578633 0.679561956
C 0.918568223 0.983429349 0.679566194
C 0.581425272 0.483420039 0.320421614
C 0.109536973 0.152891341 0.216967674
C 0.390453781 0.652894793 0.783031949
C 0.890450629 0.847099642 0.783026330
C 0.609537634 0.347109257 0.216971160
C 0.046735358 0.099521927 0.036652394
C 0.453254739 0.599524315 0.963339212
C 0.953256278 0.900476146 0.963345888
C 0.546738013 0.400474080 0.036652955
C 0.073281485 0.236543501 0.926610989
C 0.426711824 0.736536528 0.073385646
C 0.926711917 0.763465068 0.073383309
C 0.573273521 0.263470909 0.926599644
C 0.989266875 0.820195453 0.248086166
C 0.510729800 0.320187579 0.751919324
C 0.010721643 0.179799473 0.751907756
C 0.489267085 0.679804682 0.248087034
H 0.130354682 0.060288819 0.458678341
H 0.369637221 0.560287937 0.541319067
H 0.869636610 0.939711193 0.541317391
H 0.630354818 0.439709201 0.458679729
H 0.179868851 0.304754782 0.271710803
H 0.320123069 0.804753111 0.728283974
H 0.820123570 0.695248369 0.728284733
H 0.679868138 0.195245174 0.271710031
H 0.144899815 0.387460949 0.982909846
H 0.355088380 0.887461819 0.017083198
H 0.855088700 0.612536665 0.017083609
H 0.644903165 0.112531931 0.982912660
H 0.967281381 0.713650483 0.330850532
H 0.532708051 0.213649357 0.669142406
H 0.032708263 0.286351359 0.669142611
H 0.467280791 0.786348134 0.330850337


CELL_PARAMETERS (alat=15.32199397)
1.070650066 -0.000000900 0.015729322
-0.000000687 0.776651697 -0.000000193
-0.631530124 -0.000000272 0.902091712

K_POINTS crystal
96
0.00000000 0.00000000 0.00000000 1.041667e-02
0.00000000 0.00000000 0.25000000 1.041667e-02
0.00000000 0.00000000 0.50000000 1.041667e-02
0.00000000 0.00000000 0.75000000 1.041667e-02
0.00000000 0.16666667 0.00000000 1.041667e-02
0.00000000 0.16666667 0.25000000 1.041667e-02
0.00000000 0.16666667 0.50000000 1.041667e-02
0.00000000 0.16666667 0.75000000 1.041667e-02
0.00000000 0.33333333 0.00000000 1.041667e-02
0.00000000 0.33333333 0.25000000 1.041667e-02
0.00000000 0.33333333 0.50000000 1.041667e-02
0.00000000 0.33333333 0.75000000 1.041667e-02
0.00000000 0.50000000 0.00000000 1.041667e-02
0.00000000 0.50000000 0.25000000 1.041667e-02
0.00000000 0.50000000 0.50000000 1.041667e-02
0.00000000 0.50000000 0.75000000 1.041667e-02
0.00000000 0.66666667 0.00000000 1.041667e-02
0.00000000 0.66666667 0.25000000 1.041667e-02
0.00000000 0.66666667 0.50000000 1.041667e-02
0.00000000 0.66666667 0.75000000 1.041667e-02
0.00000000 0.83333333 0.00000000 1.041667e-02
0.00000000 0.83333333 0.25000000 1.041667e-02
0.00000000 0.83333333 0.50000000 1.041667e-02
0.00000000 0.83333333 0.75000000 1.041667e-02
0.25000000 0.00000000 0.00000000 1.041667e-02
0.25000000 0.00000000 0.25000000 1.041667e-02
0.25000000 0.00000000 0.50000000 1.041667e-02
0.25000000 0.00000000 0.75000000 1.041667e-02
0.25000000 0.16666667 0.00000000 1.041667e-02
0.25000000 0.16666667 0.25000000 1.041667e-02
0.25000000 0.16666667 0.50000000 1.041667e-02
0.25000000 0.16666667 0.75000000 1.041667e-02
0.25000000 0.33333333 0.00000000 1.041667e-02
0.25000000 0.33333333 0.25000000 1.041667e-02
0.25000000 0.33333333 0.50000000 1.041667e-02
0.25000000 0.33333333 0.75000000 1.041667e-02
0.25000000 0.50000000 0.00000000 1.041667e-02
0.25000000 0.50000000 0.25000000 1.041667e-02
0.25000000 0.50000000 0.50000000 1.041667e-02
0.25000000 0.50000000 0.75000000 1.041667e-02
0.25000000 0.66666667 0.00000000 1.041667e-02
0.25000000 0.66666667 0.25000000 1.041667e-02
0.25000000 0.66666667 0.50000000 1.041667e-02
0.25000000 0.66666667 0.75000000 1.041667e-02
0.25000000 0.83333333 0.00000000 1.041667e-02
0.25000000 0.83333333 0.25000000 1.041667e-02
0.25000000 0.83333333 0.50000000 1.041667e-02
0.25000000 0.83333333 0.75000000 1.041667e-02
0.50000000 0.00000000 0.00000000 1.041667e-02
0.50000000 0.00000000 0.25000000 1.041667e-02
0.50000000 0.00000000 0.50000000 1.041667e-02
0.50000000 0.00000000 0.75000000 1.041667e-02
0.50000000 0.16666667 0.00000000 1.041667e-02
0.50000000 0.16666667 0.25000000 1.041667e-02
0.50000000 0.16666667 0.50000000 1.041667e-02
0.50000000 0.16666667 0.75000000 1.041667e-02
0.50000000 0.33333333 0.00000000 1.041667e-02
0.50000000 0.33333333 0.25000000 1.041667e-02
0.50000000 0.33333333 0.50000000 1.041667e-02
0.50000000 0.33333333 0.75000000 1.041667e-02
0.50000000 0.50000000 0.00000000 1.041667e-02
0.50000000 0.50000000 0.25000000 1.041667e-02
0.50000000 0.50000000 0.50000000 1.041667e-02
0.50000000 0.50000000 0.75000000 1.041667e-02
0.50000000 0.66666667 0.00000000 1.041667e-02
0.50000000 0.66666667 0.25000000 1.041667e-02
0.50000000 0.66666667 0.50000000 1.041667e-02
0.50000000 0.66666667 0.75000000 1.041667e-02
0.50000000 0.83333333 0.00000000 1.041667e-02
0.50000000 0.83333333 0.25000000 1.041667e-02
0.50000000 0.83333333 0.50000000 1.041667e-02
0.50000000 0.83333333 0.75000000 1.041667e-02
0.75000000 0.00000000 0.00000000 1.041667e-02
0.75000000 0.00000000 0.25000000 1.041667e-02
0.75000000 0.00000000 0.50000000 1.041667e-02
0.75000000 0.00000000 0.75000000 1.041667e-02
0.75000000 0.16666667 0.00000000 1.041667e-02
0.75000000 0.16666667 0.25000000 1.041667e-02
0.75000000 0.16666667 0.50000000 1.041667e-02
0.75000000 0.16666667 0.75000000 1.041667e-02
0.75000000 0.33333333 0.00000000 1.041667e-02
0.75000000 0.33333333 0.25000000 1.041667e-02
0.75000000 0.33333333 0.50000000 1.041667e-02
0.75000000 0.33333333 0.75000000 1.041667e-02
0.75000000 0.50000000 0.00000000 1.041667e-02
0.75000000 0.50000000 0.25000000 1.041667e-02
0.75000000 0.50000000 0.50000000 1.041667e-02
0.75000000 0.50000000 0.75000000 1.041667e-02
0.75000000 0.66666667 0.00000000 1.041667e-02
0.75000000 0.66666667 0.25000000 1.041667e-02
0.75000000 0.66666667 0.50000000 1.041667e-02
0.75000000 0.66666667 0.75000000 1.041667e-02
0.75000000 0.83333333 0.00000000 1.041667e-02
0.75000000 0.83333333 0.25000000 1.041667e-02
0.75000000 0.83333333 0.50000000 1.041667e-02
0.75000000 0.83333333 0.75000000 1.041667e-02
------------------------------------------------------------------------------

epw.in
------------------------------------------------------------------------------
--
&inputepw
prefix = 'napht'
amass(1) = 12.01078
amass(2) = 1.007940
outdir = './'
dvscf_dir = './save/'

iverbosity = 1

elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

! etf_mem = 2 !all the fine Bloch-space el-ph matrix elements are store

prtgkk = .false. !Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, ! i-band, j-band and modes
epwwrite = .true.
epwread = .false.

nbndsub = 2
nbndskip = 46
bands_skipped = 'exclude_bands = 1:46,49:96'

wannierize = .true.
num_iter = 800
iprint = 2
! dis_win_max = 8
! dis_froz_max= 5.5
!proj(1) = 'Si : sp3'
proj(1) = 'random'
! wdata(1) = 'bands_plot= .true.'
wdata(8) = 'kmesh_tol = 0.00001'
! wdata(2) = 'begin kpoint_path'
! wdata(3) = 'Y 0.5 0 0 G 0 0 0'
! wdata(4) = 'G 0 0 0 B 0 0.5 0'
! wdata(5) = 'B 0 0.5 0 G 0 0 0'
! wdata(6) = 'G 0 0 0 Z 0 0 0.5'
! wdata(7) = 'end kpoint_path'

elecselfen = .false.
phonselfen = .false.
a2f = .false.


fsthick = 20 ! eV
eptemp = 1 ! K
degaussw = 0.01 ! eV


nkf1 = 10
nkf2 = 10
nkf3 = 10

nqf1 = 10
nqf2 = 10
nqf3 = 10

nk1 = 4
nk2 = 6
nk3 = 4

nq1 = 2
nq2 = 3
nq3 = 2
/
8 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.806005204269855E-02 -0.129205048000064E-06 -0.548624743748963E+00
0.355229347794158E-06 0.429192821725915E+00 0.378097345350993E-06
0.806040727204635E-02 0.429192692520867E+00 -0.548624365651617E+00
-0.462251719820465E+00 -0.489310279249972E-06 -0.323609985608164E+00
-0.454191667777766E+00 -0.618515327250036E-06 -0.872234729357127E+00
-0.462251364591117E+00 0.429192332415636E+00 -0.323609607510819E+00
-0.454191312548419E+00 0.429192203210588E+00 -0.872234351259782E+00
------------------------------------------------------------------------------------------------------
epw1.in
------------------------------------------------------------------------------------------------------
--
&inputepw
prefix = 'napht'
amass(1) = 12.01078
amass(2) = 1.007940
outdir = './'
dvscf_dir = './save/'

iverbosity = 3

elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.

etf_mem = 2 !all the fine Bloch-space el-ph matrix elements are store

prtgkk = .false. !Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, ! i-band, j-band and modes
epwwrite = .false.
epwread = .true.

nbndsub = 2
nbndskip = 46
bands_skipped = 'exclude_bands = 1:46,49:96'

wannierize = .false.
num_iter = 800
iprint = 2
! dis_win_max = 8
! dis_froz_max= 5.5
! proj(1) = 'Si : sp3'
proj(1) = 'random'
! wdata(1) = 'bands_plot= .true.'
! wdata(9) = 'kmesh_tol = 0.0001'
! wdata(2) = 'begin kpoint_path'
! wdata(3) = 'Y 0.5 0 0 G 0 0 0'
! wdata(4) = 'G 0 0 0 B 0 0.5 0'
! wdata(5) = 'B 0 0.5 0 G 0 0 0'
! wdata(6) = 'G 0 0 0 Z 0 0 0.5'
! wdata(7) = 'end kpoint_path'
! wdata(8) = 'bands_num_points = 50'

elecselfen = .false.
phonselfen = .false.
a2f = .false.
band_plot = .true.

! parallel_k = .true.
! parallel_q = .false.

fsthick = 20 ! eV
eptemp = 1 ! K
degaussw = 0.01 ! eV

filqf ='qpath.dat'
filkf ='qpath.dat'
! nkf1 = 10
! nkf2 = 10
! nkf3 = 10

! nqf1 = 10
! nqf2 = 10
! nqf3 = 10

nk1 = 4
nk2 = 6
nk3 = 4

nq1 = 2
nq2 = 3
nq3 = 2
/
8 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.806005204269855E-02 -0.129205048000064E-06 -0.548624743748963E+00
0.355229347794158E-06 0.429192821725915E+00 0.378097345350993E-06
0.806040727204635E-02 0.429192692520867E+00 -0.548624365651617E+00
-0.462251719820465E+00 -0.489310279249972E-06 -0.323609985608164E+00
-0.454191667777766E+00 -0.618515327250036E-06 -0.872234729357127E+00
-0.462251364591117E+00 0.429192332415636E+00 -0.323609607510819E+00
-0.454191312548419E+00 0.429192203210588E+00 -0.872234351259782E+00
--------------------------------------------------------------------------------------------------
And here is my q path.
qpath.dat
--------------------------------------------------------------------------------------------------
481
0.500000 0.000000 0.000000 1.0
0.487500 0.000000 0.000000 1.0
0.475000 0.000000 0.000000 1.0
0.462500 0.000000 0.000000 1.0
0.450000 0.000000 0.000000 1.0
0.437500 0.000000 0.000000 1.0
0.425000 0.000000 0.000000 1.0
0.412500 0.000000 0.000000 1.0
0.400000 0.000000 0.000000 1.0
0.387500 0.000000 0.000000 1.0
0.375000 0.000000 0.000000 1.0
0.362500 0.000000 0.000000 1.0
0.350000 0.000000 0.000000 1.0
0.337500 0.000000 0.000000 1.0
0.325000 0.000000 0.000000 1.0
0.312500 0.000000 0.000000 1.0
0.300000 0.000000 0.000000 1.0
0.287500 0.000000 0.000000 1.0
0.275000 0.000000 0.000000 1.0
0.262500 0.000000 0.000000 1.0
0.250000 0.000000 0.000000 1.0
0.237500 0.000000 0.000000 1.0
0.225000 0.000000 0.000000 1.0
0.212500 0.000000 0.000000 1.0
0.200000 0.000000 0.000000 1.0
0.187500 0.000000 0.000000 1.0
0.175000 0.000000 0.000000 1.0
0.162500 0.000000 0.000000 1.0
0.150000 0.000000 0.000000 1.0
0.137500 0.000000 0.000000 1.0
0.125000 0.000000 0.000000 1.0
0.112500 0.000000 0.000000 1.0
0.100000 0.000000 0.000000 1.0
0.087500 0.000000 0.000000 1.0
0.075000 0.000000 0.000000 1.0
0.062500 0.000000 0.000000 1.0
0.050000 0.000000 0.000000 1.0
0.037500 0.000000 0.000000 1.0
0.025000 0.000000 0.000000 1.0
0.012500 0.000000 0.000000 1.0
0.000000 0.000000 0.000000 1.0
0.000000 0.012500 0.000000 1.0
0.000000 0.025000 0.000000 1.0
0.000000 0.037500 0.000000 1.0
0.000000 0.050000 0.000000 1.0
0.000000 0.062500 0.000000 1.0
0.000000 0.075000 0.000000 1.0
0.000000 0.087500 0.000000 1.0
0.000000 0.100000 0.000000 1.0
0.000000 0.112500 0.000000 1.0
0.000000 0.125000 0.000000 1.0
0.000000 0.137500 0.000000 1.0
0.000000 0.150000 0.000000 1.0
0.000000 0.162500 0.000000 1.0
0.000000 0.175000 0.000000 1.0
0.000000 0.187500 0.000000 1.0
0.000000 0.200000 0.000000 1.0
0.000000 0.212500 0.000000 1.0
0.000000 0.225000 0.000000 1.0
0.000000 0.237500 0.000000 1.0
0.000000 0.250000 0.000000 1.0
0.000000 0.262500 0.000000 1.0
0.000000 0.275000 0.000000 1.0
0.000000 0.287500 0.000000 1.0
0.000000 0.300000 0.000000 1.0
0.000000 0.312500 0.000000 1.0
0.000000 0.325000 0.000000 1.0
0.000000 0.337500 0.000000 1.0
0.000000 0.350000 0.000000 1.0
0.000000 0.362500 0.000000 1.0
0.000000 0.375000 0.000000 1.0
0.000000 0.387500 0.000000 1.0
0.000000 0.400000 0.000000 1.0
0.000000 0.412500 0.000000 1.0
0.000000 0.425000 0.000000 1.0
0.000000 0.437500 0.000000 1.0
0.000000 0.450000 0.000000 1.0
0.000000 0.462500 0.000000 1.0
0.000000 0.475000 0.000000 1.0
0.000000 0.487500 0.000000 1.0
0.000000 0.500000 0.000000 1.0
0.000000 0.487500 0.000000 1.0
0.000000 0.475000 0.000000 1.0
0.000000 0.462500 0.000000 1.0
0.000000 0.450000 0.000000 1.0
0.000000 0.437500 0.000000 1.0
0.000000 0.425000 0.000000 1.0
0.000000 0.412500 0.000000 1.0
0.000000 0.400000 0.000000 1.0
0.000000 0.387500 0.000000 1.0
0.000000 0.375000 0.000000 1.0
0.000000 0.362500 0.000000 1.0
0.000000 0.350000 0.000000 1.0
0.000000 0.337500 0.000000 1.0
0.000000 0.325000 0.000000 1.0
0.000000 0.312500 0.000000 1.0
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0.475000 0.475000 0.475000 1.0
0.487500 0.487500 0.487500 1.0
0.500000 0.500000 0.500000 1.0
----------------------------------------------------------------------------------------
Thanks a lot!!!
Jisheng

[hlee]

Dear Jisheng:

Since your system is very large, it is not easy for me to reproduce your issue with your inputs; I can just give you a few general suggestions.

Before giving you suggestions, I would like to ask you the followings:
(1) Could you let me know which version of EPW you are using? I want to know the exact version you are using.
(2) Could you provide the inputs which you used when generating the phonon dispersion from the phonon code?
(3) Could you specify all labels in the q-point path in your phonon dispersion?

Sincerely,

H. Lee

[jspeng]

Dear H. Lee
Thanks a lot for your reply.
(1)I use qe-6.4.1 and EPW v.5.1.0 to calculate.
(2)Here are my inputs, including q2r.in and matdyn.in.

q2r.in
-------------------------------------------------------------------
&input
fildyn='napht.dyn', zasr='simple', flfrc='napht.fc'
/
-------------------------------------------------------------------

matdyn.in
-------------------------------------------------------------------
&input
asr='simple', amass(1)=12.01078, amass(2)=1.007940,
flfrc='napht.fc', flfrq='napht.freq',q_in_band_form=.true.,q_in_cryst_coord=.true.
/
13
0.5 0 0 40
0 0 0 40
0 0.5 0 40
0.0 0.0 0.0 40
0.0 0.0 0.5 40
0.0 0.0 0.0 40
0.5 0.5 0.0 40
0.0 0.0 0.0 40
0.5 0.0 0.5 40
0.0 0.0 0.0 40
0.0 0.5 0.5 40
0.0 0.0 0.0 40
0.5 0.5 0.5 1
-------------------------------------------------------------------

When i use EPW to calculate phonon dispersion, i got the qpath from the QE output (napht.freq,remove all the frequency,and left the q point). Actually when i use EPW, i got the q-point from the below input's output(because i want q-point evenly).

matdyn_band.in
-------------------------------------------------------------------
&input
asr='simple', amass(1)=12.01078, amass(2)=1.007940,
flfrc='napht.fc', flfrq='napht.freq',q_in_band_form=.true.,q_in_cryst_coord=.false.
/
13
0.5 0 0 40
0 0 0 40
0 0.5 0 40
0.0 0.0 0.0 40
0.0 0.0 0.5 40
0.0 0.0 0.0 40
0.5 0.5 0.0 40
0.0 0.0 0.0 40
0.5 0.0 0.5 40
0.0 0.0 0.0 40
0.0 0.5 0.5 40
0.0 0.0 0.0 40
0.5 0.5 0.5 1
--------------------------------------------------------------------
And i use above input to recalculate the phonon dispersion, and i got this.[img][https://i.loli.net/2020/08/14/l2ZFspqGyIKxTH7.png]

EPW's phonon dispersion:[img][https://i.loli.net/2020/08/13/8MNwDoFIq3LsiKf.png]
These two q-point are the same.

Thanks again for your reply!
sincerely,

Jisheng

[hlee]

Dear Jisheng:

As I already mentioned, I can just give you general suggestions for your issue.

First, EPW v5.1 doesn't support PAW while I think that it is not directly related to your issue as far as the phonon dispersion is concerned.
I would suggest you to try the recent EPW v5.3 included in QE v6.6 at https://gitlab.com/QEF/q-e/-/releases .
Compared with EPW v5.1, there are several changes in EPW v5.3; please read carefully the Release notes at https://docs.epw-code.org/doc/Releases.html#epw-v5-3 .
You might need to perform calculations from scratch.

Second, could you try lifc=.true. in your EPW inputs in order to make consistent comparisons?
That is, you need to copy the IFC file to the EPW directory after renaming it as "ifc.q2r" and add to the EPW inputs the followings:

Code: Select all

  lifc	      =	 .true.
  asr_typ     =  'simple'

If this doesn't solve your issue, you could add the following additionally to the EPW inputs:

Code: Select all

  use_ws = .true.

Sincerely,

H. Lee

[jspeng]

Dear H. Lee

I recalculate the epw1.in as you tell me.Finally it's consistent with the QE's result! But i don't understand why. When i calculate sic's phonon dispersion, i don't add lifc=.true. and asr_typ = 'simple' in EPW's input. However, the result is the same with QE's result. Whatever, thank you for helping me solve this problem!

sincerely,

Jisheng