EPW Forum

Dear EPW developers and all,

I am running epw calculations to study the electron-phonon coupling of 2D alpha-phase In2Se3. Everything goes well until the transformation of the g element from the bloch basis to the wannier basis, which always stops at the first -q point as below:
-----------------------------------------------------------------------------------------
epw1.out:
Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( -0.00002 0.00113 -0.03063) : 3.11919
( 0.00030 0.03378 0.12879) : 2.85656
( -0.00027 -0.03521 0.12868) : 2.85509
( 0.07730 0.53276 0.75545) : 3.08253
( -0.07730 0.53276 0.75545) : 3.08254
( -0.00000 0.66660 0.75547) : 3.08311
( 0.07487 0.62058 -0.76271) : 2.86087
( 1.00000 0.49089 -0.76271) : 2.86072
( 0.42513 -0.24544 -0.76271) : 2.86088

Writing out Wannier function cube files

nr1s = 60, nr2s = 60, nr3s = 400
write_plot: wannier_plot_supercell = 12 12 2
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000001
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000001
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000002
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000001
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 7 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.000001
Wannier Function Num: 9 Maximum Im/Re Ratio = 0.000000


cube files written
-------------------------------------------------------------------
WANNIER : 280.36s CPU 285.41s WALL ( 1 calls)
-------------------------------------------------------------------
HDF5 is NOT used in the current build. Exciton-phonon coupling calculations are disabled.

Dipole matrix elements calculated


Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.88s CPU 1.74s WALL ( 1 calls)
Area is 52.01991743 [Bohr^2]
Symmetries of Bravais lattice: 24
Symmetries of crystal: 6


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 6
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Read dielectric tensor and effective charges

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 3
List of q in the star:
1 0.000000000 0.192450090 0.000000000
2 -0.166666667 -0.096225045 0.000000000
3 0.166666667 -0.096225045 0.000000000
In addition there is the -q list:
1 0.000000000 -0.192450090 0.000000000
2 0.166666667 0.096225045 0.000000000
3 -0.166666667 0.096225045 0.000000000
Message from routine init_vloc:
Interpolation table for Vloc re-allocated

q( 2 ) = ( 0.0000000 0.1924501 0.0000000 )

q( 3 ) = ( 0.0000000 -0.1924501 0.0000000 )

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 506482 RUNNING AT cn8
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 506483 RUNNING AT cn8
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00007FB754E42520 Unknown Unknown Unknown
epw.x 0000000000796DA2 ep_coarse_compute 591 ep_coarse.f90
epw.x 0000000000459DF2 ep_coarse_unfoldi 956 ep_coarse_unfolding.f90
epw.x 000000000040BE06 epw 216 epw.f90
epw.x 000000000040A87D Unknown Unknown Unknown
libc.so.6 00007FB754E29D90 Unknown Unknown Unknown
libc.so.6 00007FB754E29E40 __libc_start_main Unknown Unknown
epw.x 000000000040A795 Unknown Unknown Unknown
-----------------------------------------------------------------------------------------------------

I used PWSCF v.7.5 and EPW v.6.0.

I set the out-of-plane lattice constant to 30 Angstrom, which ensures the decoupling along the z direction: With a coarse kmesh of 12x12x1 and a coarse qmesh of 6x6x1, I got pretty nice electronic and phonon bands, respectively. The 9 valence bands can be well wannierzed with the spread within 3.5 Angstrom for all 9 wannier functions. Below are all input files and some output files.
---------------------------------------------------
scf.in:
&CONTROL
calculation = 'scf'
outdir = './'
prefix = 'in2se3'
pseudo_dir = 'nc-sr-05_pbe_stringent_upf/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
nstep = 400
/
&SYSTEM
ibrav = 4
celldm(1) = 7.750317842786
celldm(3) = 7.31476873936 !30 Angstrom
nat = 5
ntyp = 2
ecutwfc = 120 !120 is required for stress
occupations = 'fixed'
!occupations = 'smearing'
!smearing = 'cold'
!degauss = 1.25d-2
assume_isolated = '2D'
/
&ELECTRONS
conv_thr = 1.0d-14
diagonalization = 'david'
electron_maxstep = 400
!mixing_beta = 0.1
!mixing_mode = 'local-TF'
/
!&ions
! ion_dynamics = 'bfgs'
!/
!&cell
! cell_dofree = '2Dxy'
!/

ATOMIC_SPECIES
In 114.818 In.upf
Se 78.96 Se.upf

ATOMIC_POSITIONS crystal
In 0.6666667018 0.3333333509 0.0694711977
In 0.0000000000 0.0000000000 -0.0715892462
Se 0.0000000000 0.0000000000 0.0133296083
Se 0.3333333509 0.6666667018 -0.1131973062
Se 0.3333333509 0.6666667018 0.1134814336

K_POINTS automatic
12 12 1 0 0 0
--------------------------------------------
band.in:
&CONTROL
calculation = 'bands'
outdir = './'
prefix = 'in2se3'
pseudo_dir = 'nc-sr-05_pbe_stringent_upf/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
nstep = 400
/
&SYSTEM
ibrav = 4
celldm(1) = 7.750317842786
celldm(3) = 7.31476873936 !30 Angstrom
nat = 5
ntyp = 2
ecutwfc = 120 !120 is required for stress
occupations = 'fixed'
assume_isolated = '2D'
nbnd = 80
/
&ELECTRONS
conv_thr = 1.0d-14
diagonalization = 'david'
diago_full_acc = .true.
electron_maxstep = 400
/

ATOMIC_SPECIES
In 114.818 In.upf
Se 78.96 Se.upf

ATOMIC_POSITIONS crystal
In 0.6666667018 0.3333333509 0.0694711977
In 0.0000000000 0.0000000000 -0.0715892462
Se 0.0000000000 0.0000000000 0.0133296083
Se 0.3333333509 0.6666667018 -0.1131973062
Se 0.3333333509 0.6666667018 0.1134814336

K_POINTS crystal_b
4
0.0000000000 0.0000000000 0.0000000000 50 ! GAMMA
0.5000000000 0.0000000000 0.0000000000 50 ! M
0.3333333333 0.3333333333 0.0000000000 50 ! K
0.0000000000 0.0000000000 0.0000000000 1 ! GAMMA
-------------------------------------------------------------
ph.in:
--
&inputph
prefix = 'in2se3'
outdir = './'
epsil = .true.
zeu = .true.
ldisp = .true.
fildyn = 'in2se3.dyn'
fildvscf = 'dvscf'
tr2_ph = 1.0d-18
nq1 = 6
nq2 = 6
nq3 = 1
/
----------------------------------------------------------------
in2se3.dyn0:
6 6 1
7
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.192450089729862E+00 0.000000000000000E+00
0.000000000000000E+00 0.384900179459723E+00 0.000000000000000E+00
0.000000000000000E+00 -0.577350269189585E+00 0.000000000000000E+00
0.166666666666667E+00 0.288675134594792E+00 0.000000000000000E+00
0.166666666666667E+00 0.481125224324654E+00 0.000000000000000E+00
0.333333333333333E+00 0.577350269189585E+00 0.000000000000000E+00
----------------------------------------------------------------
DFPT-calculated vibrational frequencies:
in2se3.dyn1: freq ( 1) = -0.338450 [THz] = -11.289477 [cm-1]
in2se3.dyn1: freq ( 2) = -0.338450 [THz] = -11.289477 [cm-1]
in2se3.dyn1: freq ( 3) = 0.542211 [THz] = 18.086207 [cm-1]
in2se3.dyn1: freq ( 4) = 0.542211 [THz] = 18.086207 [cm-1]
in2se3.dyn1: freq ( 5) = 0.673570 [THz] = 22.467861 [cm-1]
in2se3.dyn1: freq ( 6) = 2.451951 [THz] = 81.788286 [cm-1]
in2se3.dyn1: freq ( 7) = 2.451951 [THz] = 81.788286 [cm-1]
in2se3.dyn1: freq ( 8) = 2.758002 [THz] = 91.997054 [cm-1]
in2se3.dyn1: freq ( 9) = 4.483558 [THz] = 149.555405 [cm-1]
in2se3.dyn1: freq ( 10) = 4.483558 [THz] = 149.555405 [cm-1]
in2se3.dyn1: freq ( 11) = 4.793137 [THz] = 159.881855 [cm-1]
in2se3.dyn1: freq ( 12) = 4.793137 [THz] = 159.881855 [cm-1]
in2se3.dyn1: freq ( 13) = 5.166259 [THz] = 172.327859 [cm-1]
in2se3.dyn1: freq ( 14) = 5.764630 [THz] = 192.287357 [cm-1]
in2se3.dyn1: freq ( 15) = 7.400911 [THz] = 246.867817 [cm-1]
in2se3.dyn2: freq ( 1) = 0.774213 [THz] = 25.824952 [cm-1]
in2se3.dyn2: freq ( 2) = 0.775253 [THz] = 25.859664 [cm-1]
in2se3.dyn2: freq ( 3) = 1.041035 [THz] = 34.725178 [cm-1]
in2se3.dyn2: freq ( 4) = 1.476947 [THz] = 49.265633 [cm-1]
in2se3.dyn2: freq ( 5) = 1.652324 [THz] = 55.115605 [cm-1]
in2se3.dyn2: freq ( 6) = 2.580552 [THz] = 86.077941 [cm-1]
in2se3.dyn2: freq ( 7) = 2.625428 [THz] = 87.574852 [cm-1]
in2se3.dyn2: freq ( 8) = 3.188697 [THz] = 106.363473 [cm-1]
in2se3.dyn2: freq ( 9) = 4.509680 [THz] = 150.426716 [cm-1]
in2se3.dyn2: freq ( 10) = 4.603524 [THz] = 153.557027 [cm-1]
in2se3.dyn2: freq ( 11) = 4.810278 [THz] = 160.453612 [cm-1]
in2se3.dyn2: freq ( 12) = 5.102261 [THz] = 170.193095 [cm-1]
in2se3.dyn2: freq ( 13) = 5.508518 [THz] = 183.744397 [cm-1]
in2se3.dyn2: freq ( 14) = 5.882828 [THz] = 196.230014 [cm-1]
in2se3.dyn2: freq ( 15) = 7.034301 [THz] = 234.639015 [cm-1]
in2se3.dyn3: freq ( 1) = 1.067817 [THz] = 35.618540 [cm-1]
in2se3.dyn3: freq ( 2) = 1.206545 [THz] = 40.245996 [cm-1]
in2se3.dyn3: freq ( 3) = 1.469425 [THz] = 49.014729 [cm-1]
in2se3.dyn3: freq ( 4) = 1.987296 [THz] = 66.289067 [cm-1]
in2se3.dyn3: freq ( 5) = 2.449405 [THz] = 81.703369 [cm-1]
in2se3.dyn3: freq ( 6) = 2.751417 [THz] = 91.777409 [cm-1]
in2se3.dyn3: freq ( 7) = 2.833493 [THz] = 94.515161 [cm-1]
in2se3.dyn3: freq ( 8) = 3.761119 [THz] = 125.457427 [cm-1]
in2se3.dyn3: freq ( 9) = 4.584396 [THz] = 152.918986 [cm-1]
in2se3.dyn3: freq ( 10) = 4.659020 [THz] = 155.408195 [cm-1]
in2se3.dyn3: freq ( 11) = 4.851196 [THz] = 161.818469 [cm-1]
in2se3.dyn3: freq ( 12) = 4.852341 [THz] = 161.856681 [cm-1]
in2se3.dyn3: freq ( 13) = 5.533495 [THz] = 184.577513 [cm-1]
in2se3.dyn3: freq ( 14) = 5.749060 [THz] = 191.767998 [cm-1]
in2se3.dyn3: freq ( 15) = 6.731806 [THz] = 224.548893 [cm-1]
in2se3.dyn4: freq ( 1) = 1.110453 [THz] = 37.040722 [cm-1]
in2se3.dyn4: freq ( 2) = 1.304558 [THz] = 43.515364 [cm-1]
in2se3.dyn4: freq ( 3) = 1.591492 [THz] = 53.086469 [cm-1]
in2se3.dyn4: freq ( 4) = 2.002361 [THz] = 66.791558 [cm-1]
in2se3.dyn4: freq ( 5) = 2.518837 [THz] = 84.019367 [cm-1]
in2se3.dyn4: freq ( 6) = 2.809494 [THz] = 93.714616 [cm-1]
in2se3.dyn4: freq ( 7) = 3.009802 [THz] = 100.396204 [cm-1]
in2se3.dyn4: freq ( 8) = 3.892631 [THz] = 129.844183 [cm-1]
in2se3.dyn4: freq ( 9) = 4.630922 [THz] = 154.470945 [cm-1]
in2se3.dyn4: freq ( 10) = 4.868398 [THz] = 162.392265 [cm-1]
in2se3.dyn4: freq ( 11) = 4.874401 [THz] = 162.592523 [cm-1]
in2se3.dyn4: freq ( 12) = 5.120585 [THz] = 170.804329 [cm-1]
in2se3.dyn4: freq ( 13) = 5.348191 [THz] = 178.396439 [cm-1]
in2se3.dyn4: freq ( 14) = 5.560780 [THz] = 185.487641 [cm-1]
in2se3.dyn4: freq ( 15) = 6.657300 [THz] = 222.063620 [cm-1]
in2se3.dyn5: freq ( 1) = 0.954350 [THz] = 31.833678 [cm-1]
in2se3.dyn5: freq ( 2) = 1.486788 [THz] = 49.593920 [cm-1]
in2se3.dyn5: freq ( 3) = 1.602605 [THz] = 53.457159 [cm-1]
in2se3.dyn5: freq ( 4) = 1.933835 [THz] = 64.505778 [cm-1]
in2se3.dyn5: freq ( 5) = 2.227051 [THz] = 74.286412 [cm-1]
in2se3.dyn5: freq ( 6) = 2.582933 [THz] = 86.157364 [cm-1]
in2se3.dyn5: freq ( 7) = 2.930775 [THz] = 97.760120 [cm-1]
in2se3.dyn5: freq ( 8) = 3.565467 [THz] = 118.931169 [cm-1]
in2se3.dyn5: freq ( 9) = 4.533012 [THz] = 151.204999 [cm-1]
in2se3.dyn5: freq ( 10) = 4.596301 [THz] = 153.316107 [cm-1]
in2se3.dyn5: freq ( 11) = 4.903203 [THz] = 163.553251 [cm-1]
in2se3.dyn5: freq ( 12) = 4.966857 [THz] = 165.676506 [cm-1]
in2se3.dyn5: freq ( 13) = 5.481592 [THz] = 182.846239 [cm-1]
in2se3.dyn5: freq ( 14) = 5.762595 [THz] = 192.219468 [cm-1]
in2se3.dyn5: freq ( 15) = 6.755185 [THz] = 225.328704 [cm-1]
in2se3.dyn6: freq ( 1) = 1.087482 [THz] = 36.274497 [cm-1]
in2se3.dyn6: freq ( 2) = 1.764865 [THz] = 58.869561 [cm-1]
in2se3.dyn6: freq ( 3) = 1.901373 [THz] = 63.422979 [cm-1]
in2se3.dyn6: freq ( 4) = 2.054958 [THz] = 68.546008 [cm-1]
in2se3.dyn6: freq ( 5) = 2.425667 [THz] = 80.911527 [cm-1]
in2se3.dyn6: freq ( 6) = 2.859232 [THz] = 95.373717 [cm-1]
in2se3.dyn6: freq ( 7) = 3.150765 [THz] = 105.098217 [cm-1]
in2se3.dyn6: freq ( 8) = 3.768330 [THz] = 125.697960 [cm-1]
in2se3.dyn6: freq ( 9) = 4.631127 [THz] = 154.477766 [cm-1]
in2se3.dyn6: freq ( 10) = 4.726337 [THz] = 157.653620 [cm-1]
in2se3.dyn6: freq ( 11) = 5.015284 [THz] = 167.291876 [cm-1]
in2se3.dyn6: freq ( 12) = 5.122632 [THz] = 170.872604 [cm-1]
in2se3.dyn6: freq ( 13) = 5.354521 [THz] = 178.607591 [cm-1]
in2se3.dyn6: freq ( 14) = 5.484976 [THz] = 182.959101 [cm-1]
in2se3.dyn6: freq ( 15) = 6.601169 [THz] = 220.191297 [cm-1]
in2se3.dyn7: freq ( 1) = 1.055913 [THz] = 35.221478 [cm-1]
in2se3.dyn7: freq ( 2) = 1.956813 [THz] = 65.272247 [cm-1]
in2se3.dyn7: freq ( 3) = 1.995230 [THz] = 66.553693 [cm-1]
in2se3.dyn7: freq ( 4) = 2.399797 [THz] = 80.048612 [cm-1]
in2se3.dyn7: freq ( 5) = 2.511658 [THz] = 83.779883 [cm-1]
in2se3.dyn7: freq ( 6) = 2.858853 [THz] = 95.361062 [cm-1]
in2se3.dyn7: freq ( 7) = 3.479514 [THz] = 116.064096 [cm-1]
in2se3.dyn7: freq ( 8) = 3.552406 [THz] = 118.495524 [cm-1]
in2se3.dyn7: freq ( 9) = 4.674493 [THz] = 155.924302 [cm-1]
in2se3.dyn7: freq ( 10) = 4.722622 [THz] = 157.529725 [cm-1]
in2se3.dyn7: freq ( 11) = 5.146815 [THz] = 171.679253 [cm-1]
in2se3.dyn7: freq ( 12) = 5.229138 [THz] = 174.425277 [cm-1]
in2se3.dyn7: freq ( 13) = 5.235100 [THz] = 174.624123 [cm-1]
in2se3.dyn7: freq ( 14) = 5.298897 [THz] = 176.752164 [cm-1]
in2se3.dyn7: freq ( 15) = 6.526875 [THz] = 217.713114 [cm-1]
-------------------------------------------------------------------------------
nscf.in before the epw calculation:
&CONTROL
calculation = 'bands'
outdir = './'
prefix = 'in2se3'
pseudo_dir = 'nc-sr-05_pbe_stringent_upf/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
nstep = 400
/
&SYSTEM
ibrav = 4
celldm(1) = 7.750317842786
celldm(3) = 7.31476873936 !30 Angstrom
nat = 5
ntyp = 2
ecutwfc = 120 !120 is required for stress
occupations = 'fixed'
assume_isolated = '2D'
nbnd = 80
/
&ELECTRONS
conv_thr = 1.0d-14
diagonalization = 'david'
diago_full_acc = .true.
electron_maxstep = 400
/

ATOMIC_SPECIES
In 114.818 In.upf
Se 78.96 Se.upf

ATOMIC_POSITIONS crystal
In 0.6666667018 0.3333333509 0.0694711977
In 0.0000000000 0.0000000000 -0.0715892462
Se 0.0000000000 0.0000000000 0.0133296083
Se 0.3333333509 0.6666667018 -0.1131973062
Se 0.3333333509 0.6666667018 0.1134814336

K_POINTS crystal
144
0.00000000 0.00000000 0.00000000 6.944444e-03
0.00000000 0.08333333 0.00000000 6.944444e-03
0.00000000 0.16666667 0.00000000 6.944444e-03
0.00000000 0.25000000 0.00000000 6.944444e-03
0.00000000 0.33333333 0.00000000 6.944444e-03
0.00000000 0.41666667 0.00000000 6.944444e-03
0.00000000 0.50000000 0.00000000 6.944444e-03
0.00000000 0.58333333 0.00000000 6.944444e-03
0.00000000 0.66666667 0.00000000 6.944444e-03
0.00000000 0.75000000 0.00000000 6.944444e-03
0.00000000 0.83333333 0.00000000 6.944444e-03
0.00000000 0.91666667 0.00000000 6.944444e-03
0.08333333 0.00000000 0.00000000 6.944444e-03
0.08333333 0.08333333 0.00000000 6.944444e-03
0.08333333 0.16666667 0.00000000 6.944444e-03
0.08333333 0.25000000 0.00000000 6.944444e-03
0.08333333 0.33333333 0.00000000 6.944444e-03
0.08333333 0.41666667 0.00000000 6.944444e-03
0.08333333 0.50000000 0.00000000 6.944444e-03
0.08333333 0.58333333 0.00000000 6.944444e-03
0.08333333 0.66666667 0.00000000 6.944444e-03
0.08333333 0.75000000 0.00000000 6.944444e-03
0.08333333 0.83333333 0.00000000 6.944444e-03
0.08333333 0.91666667 0.00000000 6.944444e-03
0.16666667 0.00000000 0.00000000 6.944444e-03
0.16666667 0.08333333 0.00000000 6.944444e-03
0.16666667 0.16666667 0.00000000 6.944444e-03
0.16666667 0.25000000 0.00000000 6.944444e-03
0.16666667 0.33333333 0.00000000 6.944444e-03
0.16666667 0.41666667 0.00000000 6.944444e-03
0.16666667 0.50000000 0.00000000 6.944444e-03
0.16666667 0.58333333 0.00000000 6.944444e-03
0.16666667 0.66666667 0.00000000 6.944444e-03
0.16666667 0.75000000 0.00000000 6.944444e-03
0.16666667 0.83333333 0.00000000 6.944444e-03
0.16666667 0.91666667 0.00000000 6.944444e-03
0.25000000 0.00000000 0.00000000 6.944444e-03
0.25000000 0.08333333 0.00000000 6.944444e-03
0.25000000 0.16666667 0.00000000 6.944444e-03
0.25000000 0.25000000 0.00000000 6.944444e-03
0.25000000 0.33333333 0.00000000 6.944444e-03
0.25000000 0.41666667 0.00000000 6.944444e-03
0.25000000 0.50000000 0.00000000 6.944444e-03
0.25000000 0.58333333 0.00000000 6.944444e-03
0.25000000 0.66666667 0.00000000 6.944444e-03
0.25000000 0.75000000 0.00000000 6.944444e-03
0.25000000 0.83333333 0.00000000 6.944444e-03
0.25000000 0.91666667 0.00000000 6.944444e-03
0.33333333 0.00000000 0.00000000 6.944444e-03
0.33333333 0.08333333 0.00000000 6.944444e-03
0.33333333 0.16666667 0.00000000 6.944444e-03
0.33333333 0.25000000 0.00000000 6.944444e-03
0.33333333 0.33333333 0.00000000 6.944444e-03
0.33333333 0.41666667 0.00000000 6.944444e-03
0.33333333 0.50000000 0.00000000 6.944444e-03
0.33333333 0.58333333 0.00000000 6.944444e-03
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0.91666667 0.41666667 0.00000000 6.944444e-03
0.91666667 0.50000000 0.00000000 6.944444e-03
0.91666667 0.58333333 0.00000000 6.944444e-03
0.91666667 0.66666667 0.00000000 6.944444e-03
0.91666667 0.75000000 0.00000000 6.944444e-03
0.91666667 0.83333333 0.00000000 6.944444e-03
0.91666667 0.91666667 0.00000000 6.944444e-03
----------------------------------------------------------------------------
epw1.in:
--------
&inputepw
prefix = 'in2se3'
outdir = './'
!iverbosity = 1

elph = .true.
epwwrite = .true.
epwread = .false.
epbwrite = .true.
epbread = .false.

etf_mem = 1
lpolar = .true.
vme = 'wannier'

use_ws = .true.
lifc = .false.

nbndsub = 9
bands_skipped = 'exclude_bands = 1:48,58:80'

system_2d = 'dipole_sp'

wannierize = .true.
num_iter = 4000
iprint = 2
proj(1) = 'f=0,0,0.0133296083:p'
proj(2) = 'f=0.3333333509,0.6666667018,0.1134814336:p'
proj(3) = 'f=0.3333333509,0.6666667018,-0.1131973062:pz'
proj(4) = 'In:s'
wdata(1) = 'guiding_centres = .true.'
wdata(2) = 'use_ws_distance = .true.'

wannier_plot = .true.
wannier_plot_supercell = 12 12 2

dvscf_dir = './save/'

nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 6
nq2 = 6
nq3 = 1

band_plot = .true.
filkf = './high_sym_kpath'
filqf = './high_sym_kpath'
/
----------------------------------------------
high_sym_kpath:
151 crystal
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--------------------------------------------------------------------------------------

The pseudopotential for In and Se from pseudojogo (https://www.pseudo-dojo.org/) "nc-sr-05_pbe_stringent_upf".

I appreciate it if any of you can help me out with this long-standing puzzle.

best regards,
Tong

The used pseudopotential for In and Se are attached here.

Hi Tong,

By looking at your error, most likely you have some missing files in your save folder (a missing dvscf or pattern file). Please check if your ph calculations finished properly.

If you still have this error, please attach the full input and output files. Also, let us know the version of QE and EPW you have used for the calculations.

Best regards,
Sabya.

Hi Sabya,

I checked the save folder. No dvscf or pattern file is missing.
-------------------------------------------------------------------
>>> ls save
in2se3.dvscf_q1 in2se3.dvscf_q4 in2se3.dvscf_q7 in2se3.dyn_q3 in2se3.dyn_q6
in2se3.dvscf_q2 in2se3.dvscf_q5 in2se3.dyn_q1 in2se3.dyn_q4 in2se3.dyn_q7
in2se3.dvscf_q3 in2se3.dvscf_q6 in2se3.dyn_q2 in2se3.dyn_q5 in2se3.phsave

>>> ls save/in2se3.phsave/
control_ph.xml dynmat.1.9.xml dynmat.2.4.xml dynmat.3.14.xml dynmat.4.0.xml dynmat.4.5.xml dynmat.5.15.xml dynmat.6.10.xml dynmat.6.6.xml dynmat.7.1.xml patterns.3.xml dynmat.1.0.xml dynmat.2.0.xml dynmat.2.5.xml dynmat.3.15.xml dynmat.4.10.xml dynmat.4.6.xml dynmat.5.1.xml dynmat.6.11.xml dynmat.6.7.xml dynmat.7.2.xml patterns.4.xml dynmat.1.10.xml dynmat.2.10.xml dynmat.2.6.xml dynmat.3.1.xml dynmat.4.11.xml dynmat.4.7.xml dynmat.5.2.xml dynmat.6.12.xml dynmat.6.8.xml dynmat.7.3.xml patterns.5.xml dynmat.1.1.xml dynmat.2.11.xml dynmat.2.7.xml dynmat.3.2.xml dynmat.4.12.xml dynmat.4.8.xml dynmat.5.3.xml dynmat.6.13.xml dynmat.6.9.xml dynmat.7.4.xml patterns.6.xml dynmat.1.2.xml dynmat.2.12.xml dynmat.2.8.xml dynmat.3.3.xml dynmat.4.13.xml dynmat.4.9.xml dynmat.5.4.xml dynmat.6.14.xml dynmat.7.0.xml dynmat.7.5.xml patterns.7.xml dynmat.1.3.xml dynmat.2.13.xml dynmat.2.9.xml dynmat.3.4.xml dynmat.4.14.xml dynmat.5.0.xml dynmat.5.5.xml dynmat.6.15.xml dynmat.7.10.xml dynmat.7.6.xml status_run.xml dynmat.1.4.xml dynmat.2.14.xml dynmat.3.0.xml dynmat.3.5.xml dynmat.4.15.xml dynmat.5.10.xml dynmat.5.6.xml dynmat.6.1.xml dynmat.7.11.xml dynmat.7.7.xml tensors.xml dynmat.1.5.xml dynmat.2.15.xml dynmat.3.10.xml dynmat.3.6.xml dynmat.4.1.xml dynmat.5.11.xml dynmat.5.7.xml dynmat.6.2.xml dynmat.7.12.xml dynmat.7.8.xml dynmat.1.6.xml dynmat.2.1.xml dynmat.3.11.xml dynmat.3.7.xml dynmat.4.2.xml dynmat.5.12.xml dynmat.5.8.xml dynmat.6.3.xml dynmat.7.13.xml dynmat.7.9.xml dynmat.1.7.xml dynmat.2.2.xml dynmat.3.12.xml dynmat.3.8.xml dynmat.4.3.xml dynmat.5.13.xml dynmat.5.9.xml dynmat.6.4.xml dynmat.7.14.xml patterns.1.xml dynmat.1.8.xml dynmat.2.3.xml dynmat.3.13.xml dynmat.3.9.xml dynmat.4.4.xml dynmat.5.14.xml dynmat.6.0.xml dynmat.6.5.xml dynmat.7.15.xml patterns.2.xml
---------------------------------------------------------

For the phonon calcualtion, it stoped at the 6th q-piont due to the wall time. The DFPT calcualtion for the first 5 q-points should have finished properly. Since the epw error occurs at the 2nd q-point during the transformation of the g elements from the Bloch to wannier basis, it is unlikely caused by the phonon calcualtion.

I have attached the full input and output of all calculation steps and the pseudopotentials. I used q-e-EPW-6.0 (PWSCF v.7.5 and EPW v.6.0), which was downloaded by "wget https://gitlab.com/epw/q-e/-/archive/EP ... 6.0.tar.gz" from the epw website at https://docs.epw-code.org/doc/DownloadA ... -epw-6-0-0.

best regards,
Tong

Hi Sabya,

I managed to finish the phonon calculation properly within a single run. But the issue is still there. Attached is the full output of the ph.x calculation. All of the other input and output are the same as those attached in my previous post.

best regards,
Tong