EPW Forum

Dear experts,

I encountered an error in calculating the superconductivity of a bulk phase material in EPW 5.4 . I found a suggestion to remove "nosym= true" in nscf.in, （See " viewtopic.php?t=1597 "）I didn't set this because it was removed in EPW 5.3. Some input files are pasted under the guide. Please give me some suggestions to solve this problem. Thank you.
Best,
ShiCong


scf.in
&control
calculation='scf'
prefix='xx',
restart_mode = 'from_scratch'
pseudo_dir = './',
outdir='./'
tprnfor = .true.,
tstress = .true.,
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
/
&system
ibrav= 2, nat= 16, ntyp= 2, celldm(1)=13.571623,
ecutwfc= 80,
ecutrho = 800,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
/
&electrons
diagonalization = 'david'
mixing_mode = 'plain'
conv_thr = 1.0d-9
mixing_beta = 0.7
/
ATOMIC_SPECIES
...
ATOMIC_POSITIONS (crystal)
...
K_POINTS {automatic}
7 7 7 0 0 0

nscf.in
&control
calculation ='nscf',
prefix ='xxx',
wf_collect = .false.
pseudo_dir = './',
outdir='./'
tprnfor = .true.,
tstress = .true.,
etot_conv_thr = 1.0d-6
forc_conv_thr = 1.0d-5
/
&system
ibrav= 2, nat= 16, ntyp= 2, celldm(1)=13.571623,
ecutwfc= 80,
ecutrho = 800,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
nbnd=96
/
&electrons
diagonalization = 'david'
diago_david_ndim = 4
mixing_mode = 'plain'
conv_thr = 1.0d-9
mixing_beta = 0.7
/
ATOMIC_SPECIES
...
ATOMIC_POSITIONS (crystal)
...
K_POINTS crystal
343
0.00000000 0.00000000 0.00000000 2.915452e-03
0.00000000 0.00000000 0.14285714 2.915452e-03
0.00000000 0.00000000 0.28571429 2.915452e-03
...

epw.in
&inputepw
prefix='xx',
amass(1)=xx,
amass(2)=xx,
outdir='./'

ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
wannierize = .true.

epwwrite = .true.
epwread = .false.
max_memlt= 12d0

etf_mem = 0
!vme = 'wannier'
vme= 'true'

efermi_read = .true.
fermi_energy = 12.2653
nbndsub = 11,
bands_skipped = 'exclude_bands = 1:21'
dis_win_max= 15,
dis_froz_max= 13.5,
dis_froz_min= 4,
num_iter = 500
proj(1) = 'random'
wannier_plot = .true.
wannier_plot_supercell = 8,8,8
wannier_plot_radius = 3d0

wdata(1) ='bands_plot = .true.'
wdata(2) ='begin kpoint_path'
wdata(3) ='W 0.500 0.250 0.750 L 0.500 0.500 0.500'
wdata(4) ='L 0.500 0.500 0.500 G 0.000 0.000 0.000'
wdata(5) ='G 0.000 0.000 0.000 X 0.500 0.000 0.500'
wdata(6) ='X 0.500 0.000 0.500 W 0.500 0.250 0.750'
wdata(7) ='W 0.500 0.250 0.750 K 0.375 0.375 0.750'
wdata(8) ='end kpoint_path'
wdata(9) ='bands_plot_format = gnuplot'
wdata(10) ='guiding_centres = .true.'
wdata(11) ='dis_num_iter = 1000'

iverbosity = 2
ephwrite = .true.
delta_approx = .true.

fsthick = 0.4 ! eV
degaussw = 0.02 ! eV
degaussq = 0.2 ! meV
nqstep = 500
nsmear = 1
delta_smear = 0.02 ! eV
eps_acustic = 2.0

eliashberg = .true. ! solve the ME eqs.
laniso = .true. ! solve the anisotropic ME eqs.
limag = .true. ! solve the imag-axis ME eqs.
lpade = .true. ! solve ME eqs. on the real axis using Pade approximants
nsiter = 300 ! number of self-consistent iterations when solving the ME eqs.
conv_thr_iaxis = 1.0d-4 ! convergence threshold for solving ME eqs. on imag-axis
wscut = 1.5 ! upper limit over Matsubara frequency summation in ME eqs on imag-axis in [eV]

nstemp = 10 ! nr. of temperatures
temps = 10 50 ! list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode) in [K]

muc = 0.16 ! effective Coulomb potential used in the ME eqs.
dvscf_dir = './save'

nk1 = 7 ! dimensions of the coarse electronic grid
nk2 = 7
nk3 = 7

nq1 = 7 ! dimensions of the coarse phonon grid
nq2 = 7
nq3 = 7

fermi_plot =.true
mp_mesh_k = .true. ! use irreduciable electronic fine mesh
nkf1 = 7 ! dimensions of the fine electron grid
nkf2 = 7
nkf3 = 7

nqf1 = 7 ! dimensions of the fine phonon grid
nqf2 = 7
nqf3 = 7
/

epw.out

Program EPW v.5.4 starts on 6Dec2022 at 16:24: 4

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 24 processors

MPI processes distributed on 1 nodes
K-points division: npool = 24
180466 MiB available memory on the printing compute node when the environment starts

Waiting for input...
Reading input from standard input
Title line not specified: using 'default'.

Generating evenly spaced temperature list.

Reading xml data from directory:

./save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 5089 2053 595 239129 60495 9721

Using Slab Decomposition

Reading collected, re-writing distributed wavefunctions

default

bravais-lattice index = 2
lattice parameter (a_0) = 13.5716 a.u.
unit-cell volume = 624.9358 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 2
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 800.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)


celldm(1)= 13.57162 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
14 C 12.0107 tau(14) = ( -0.87732 0.62268 0.62268 )
15 C 12.0107 tau(15) = ( -0.62268 0.87732 0.62268 )
16 C 12.0107 tau(16) = ( -0.87732 0.87732 0.87732 )

25 Sym.Ops. (with q -> -q+G )


G cutoff = 3732.4485 ( 239129 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 1492.9794 ( 60495 G-vectors) smooth grid: ( 60, 60, 60)
number of k points= 343 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0058309
k( 2) = ( -0.1428571 0.1428571 -0.1428571), wk = 0.0058309
....
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 1.97s CPU 2.84s WALL

EPW : 3.43s CPU 4.32s WALL

-------------------------------------------------------------------
Wannierization on 7 x 7 x 7 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.99456 0.01075 0.06154) : l = 0 mr = 1
( 0.32802 0.03361 0.08337) : l = 0 mr = 1
( 0.61335 0.22844 0.72549) : l = 0 mr = 1
( 0.71505 0.73786 0.13005) : l = 0 mr = 1
( 0.95618 0.99778 0.52339) : l = 0 mr = 1
( 0.23017 0.95881 0.76721) : l = 0 mr = 1
( 0.60659 0.74380 0.51267) : l = 0 mr = 1
( 0.74190 0.36624 0.68468) : l = 0 mr = 1
( 0.47955 0.43230 0.48022) : l = 0 mr = 1
( 0.51038 0.80049 0.41532) : l = 0 mr = 1
( 0.20132 0.59113 0.77857) : l = 0 mr = 1

- Number of bands is ( 75)
- Number of total bands is ( 96)
- Number of excluded bands is ( 21)
- Number of wannier functions is ( 11)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 343 in 24 pools
1 of 15 on ionode
2 of 15 on ionode
3 of 15 on ionode
4 of 15 on ionode
5 of 15 on ionode
6 of 15 on ionode
7 of 15 on ionode
8 of 15 on ionode
9 of 15 on ionode
10 of 15 on ionode
11 of 15 on ionode
12 of 15 on ionode
13 of 15 on ionode
14 of 15 on ionode
15 of 15 on ionode

AMN calculated

MMN
k points = 343 in 24 pools
1 of 15 on ionode
2 of 15 on ionode
3 of 15 on ionode
4 of 15 on ionode
5 of 15 on ionode
6 of 15 on ionode
7 of 15 on ionode
8 of 15 on ionode
9 of 15 on ionode
10 of 15 on ionode
11 of 15 on ionode
12 of 15 on ionode
13 of 15 on ionode
14 of 15 on ionode
15 of 15 on ionode
MMN calculated

Running Wannier90

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

( -0.63382 0.29061 0.40214) : 20.34368
( -0.32764 -0.02146 -0.01380) : 24.08567
( -0.72800 0.56851 0.47318) : 17.63315
( -0.54853 0.61756 0.92627) : 13.50821
( -0.80533 0.80484 0.77379) : 10.37887
( -0.67159 0.86377 0.60679) : 12.87304
( -0.55514 0.61098 0.98661) : 17.67334
( -0.80420 0.46146 0.46358) : 19.35716
( -0.41919 0.27997 0.39242) : 23.02471
( -0.42374 0.57890 0.68409) : 15.14506
( -0.56364 0.77556 0.48913) : 16.82848

Writing out Wannier function cube files

nr1s = 60, nr2s = 60, nr3s = 60
write_plot: wannier_plot_supercell = 8 8 8
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.176127
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.149482
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.069203
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.155837
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.098785
Wannier Function Num: 6 Maximum Im/Re Ratio = 0.095813
Wannier Function Num: 7 Maximum Im/Re Ratio = 0.074147
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.230673
Wannier Function Num: 9 Maximum Im/Re Ratio = 0.234057
Wannier Function Num: 10 Maximum Im/Re Ratio = 0.069550
Wannier Function Num: 11 Maximum Im/Re Ratio = 0.107695


cube files written
-------------------------------------------------------------------
WANNIER : 112.33s CPU 130.71s WALL ( 1 calls)
-------------------------------------------------------------------

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.08s CPU 0.25s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 33097 RUNNING AT master
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Hi dsc,

Could you double check your phonon is calculated and the corresponding files are saved correctly in 'dvscf_dir = './save'' directory?

Happy EPWing,
Hari

Hi Hari,
I checked the save file carefully and there is no problem. And I recalculated the phon and used pp.py to generate the save file, but the problem was not solved. Do you have any suggestions？
best
dsc