EPW Forum

Hi all,

I am new to EPW and I was also there in a recent EPW and BerkeleyGW workshop but I could not get access to HPC entire week so I do not have actual hands on experience on EPW. I am interested in calculating transport properties of HfTe5 and I am following pdf on Monday session.

I have my input file for epw1.in as: ( I am using hash string to separate my comments/question from input output files)
##############################################################################################################
&inputepw
prefix='scf'
outdir='./'
elph=.true.
epbwrite=.true.
epbread=.false.
epwwrite=.true.
epwread=.false.
etf_mem=1
lpolar=.true.
vme='dipole'
nbndsub=3
bands_skipped='exclude_bands=1-178, 190-200'
wannierize=.true.
num_iter=50000
iprint=2
dis_win_max=12
dis_win_min=-1
proj(1)='Te:p'
proj(2)='Hf:d'
wdata(1)='bands_plot = .true.'
wdata(2)='begin kpoint_path'
wdata(3)=' X 0.5 0.0 0.0 G 0.0 0.0 0.0 '
wdata(4)=' G 0.0 0.0 0.0 X 0.5 0.0 0.0 '
wdata(5)=' Y 0.0 0.5 0.0 G 0.0 0.0 0.0 '
wdata(6)=' G 0.0 0.0 0.0 Y 0.0 0.5 0.0 '
wdata(7)=' Z 0.0 0.0 0.5 G 0.0 0.0 0.0 '
wdata(8)=' G 0.0 0.0 0.0 Z 0.0 0.0 0.5 '
wdata(9)='end kpoint_path'
wdata(10)='bands_plot_format = gnuplot'
wdata(11)='guiding_centers=.true.'
wdata(12)='dis_num_iter =5000'
wdata(13)='num_print_cycles =10'
wdata(14)='dis_mix_ratio =1.0'
wdata(15)='conv_tol=1E-12'
wdata(16)='use_ws_distance =T'
fsthick =100
degaussw=0.001
dvscf_dir='./save'
band_plot=.true.
filkf='./XGYGZ.txt'
filqf='./XGYGZ.txt'
nk1=4
nk2=4
nk3=2
nq1=4
nq2=4
nq3=2
/
############################################################################################

And am getting this and does not proceed after this error



###########################################################################################
arkee@ch-fe1:/lustre/scratch4/turquoise/rkarkee/bulk_HfTe5/EPW_cal> less epw1.in
rkarkee@ch-fe1:/lustre/scratch4/turquoise/rkarkee/bulk_HfTe5/EPW_cal> less epw1.out
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)


Program EPW v.5.7 starts on 11Jul2023 at 2:22:13

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 32 processors

MPI processes distributed on 1 nodes
K-points division: npool = 32
479779 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'.

WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.

No temperature supplied. Setting temps(:) to 300 K.

Reading xml data from directory:

./scf.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 2245 2245 657 205449 205449 32301

Using Slab Decomposition

Reading collected, re-writing distributed wavefunctions

default

bravais-lattice index = 0
lattice parameter (a_0) = 13.9925 a.u.
unit-cell volume = 2598.9268 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
kinetic-energy cut-off = 70.0000 Ry
charge density cut-off = 280.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit

celldm(1)= 13.99250 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) = ( 0.2683 0.9633 0.0000 )
a(2) = ( -0.2683 0.9633 0.0000 )
a(3) = ( 0.0000 0.0000 1.8355 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.8639 0.5190 -0.0000 )
b(2) = ( -1.8639 0.5190 0.0000 )
b(3) = ( 0.0000 -0.0000 0.5448 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 Hf 178.4900 tau( 1) = ( -0.00000 1.57703 1.37661 )
2 Hf 178.4900 tau( 2) = ( 0.00000 0.34967 0.45887 )
3 Te 127.6000 tau( 3) = ( -0.00000 1.36437 1.03949 )
4 Te 127.6000 tau( 4) = ( 0.00000 0.56233 0.12175 )
5 Te 127.6000 tau( 5) = ( -0.00000 1.36437 1.71372 )
6 Te 127.6000 tau( 6) = ( 0.00000 0.56233 0.79598 )
7 Te 127.6000 tau( 7) = ( -0.00000 0.83842 1.56586 )
8 Te 127.6000 tau( 8) = ( -0.00000 1.08828 0.64812 )
9 Te 127.6000 tau( 9) = ( -0.00000 0.83842 1.18735 )
10 Te 127.6000 tau(10) = ( -0.00000 1.08828 0.26961 )
11 Te 127.6000 tau(11) = ( 0.00000 0.31320 1.37661 )
12 Te 127.6000 tau(12) = ( -0.00000 1.61350 0.45887 )

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


G cutoff = 1388.6385 ( 205449 G-vectors) FFT grid: ( 75, 75,144)
number of k points= 32
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2724092), wk = 0.0312500
k( 3) = ( -0.4659763 0.1297558 0.0000000), wk = 0.0312500
k( 4) = ( -0.4659763 0.1297558 0.2724092), wk = 0.0312500
k( 5) = ( -0.9319526 0.2595116 0.0000000), wk = 0.0312500
k( 6) = ( -0.9319526 0.2595116 0.2724092), wk = 0.0312500
k( 7) = ( -1.3979289 0.3892673 0.0000000), wk = 0.0312500
k( 8) = ( -1.3979289 0.3892673 0.2724092), wk = 0.0312500
k( 9) = ( 0.4659763 0.1297558 0.0000000), wk = 0.0312500
k( 10) = ( 0.4659763 0.1297558 0.2724092), wk = 0.0312500
k( 11) = ( 0.0000000 0.2595116 0.0000000), wk = 0.0312500
k( 12) = ( 0.0000000 0.2595116 0.2724092), wk = 0.0312500
k( 13) = ( -0.4659763 0.3892673 0.0000000), wk = 0.0312500
k( 14) = ( -0.4659763 0.3892673 0.2724092), wk = 0.0312500
k( 15) = ( -0.9319526 0.5190231 0.0000000), wk = 0.0312500
k( 16) = ( -0.9319526 0.5190231 0.2724092), wk = 0.0312500
k( 17) = ( 0.9319526 0.2595116 0.0000000), wk = 0.0312500
k( 18) = ( 0.9319526 0.2595116 0.2724092), wk = 0.0312500
k( 19) = ( 0.4659763 0.3892673 0.0000000), wk = 0.0312500
k( 20) = ( 0.4659763 0.3892673 0.2724092), wk = 0.0312500
k( 21) = ( 0.0000000 0.5190231 0.0000000), wk = 0.0312500
k( 22) = ( 0.0000000 0.5190231 0.2724092), wk = 0.0312500
k( 23) = ( -0.4659763 0.6487789 0.0000000), wk = 0.0312500
k( 24) = ( -0.4659763 0.6487789 0.2724092), wk = 0.0312500
k( 25) = ( 1.3979289 0.3892673 0.0000000), wk = 0.0312500
k( 26) = ( 1.3979289 0.3892673 0.2724092), wk = 0.0312500
k( 27) = ( 0.9319526 0.5190231 0.0000000), wk = 0.0312500
k( 28) = ( 0.9319526 0.5190231 0.2724092), wk = 0.0312500
k( 29) = ( 0.4659763 0.6487789 0.0000000), wk = 0.0312500
k( 30) = ( 0.4659763 0.6487789 0.2724092), wk = 0.0312500
k( 31) = ( 0.0000000 0.7785347 0.0000000), wk = 0.0312500
k( 32) = ( 0.0000000 0.7785347 0.2724092), wk = 0.0312500

PseudoPot. # 1 for Hf read from file:
/lustre/scratch4/turquoise/rkarkee/pseudo_pbe/Hf.upf
MD5 check sum: bde2e012f831674a856dc5e85ca34ee8
Pseudo is Norm-conserving + core correction, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1716 points, 14 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3

PseudoPot. # 2 for Te read from file:
/lustre/scratch4/turquoise/rkarkee/pseudo_pbe/Te.upf
MD5 check sum: d198e370297ac1d7edee156d0fe975c4
Pseudo is Norm-conserving + core correction, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1324 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 27.10s CPU 29.15s WALL

EPW : 29.39s CPU 31.46s WALL

-------------------------------------------------------------------
Wannierization on 4 x 4 x 2 electronic grid
-------------------------------------------------------------------

Spin CASE ( non-collinear )

Initializing Wannier90

Unrecognised keyword(s) in input file, see also output file
Error: examine the output/error file for details
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
~
##########################################################################################

Its been running for more than 6 hours but it does not proceed after this error. Another comment is " Unrecognised keyword(s) in input file, see also output file" which I am unable to figure out what keyword is it referring to.
Also my job script is following

##########################################################################################


#!/bin/bash

#Submit this script with: sbatch filename

#SBATCH --time=16:00:00 # walltime
#SBATCH --nodes=1 # number of nodes
#SBATCH --ntasks-per-node=32 # number of tasks per node
#SBATCH --job-name=epw_HfTe5 # job name
#SBATCH --partition=standard # partition name
#SBATCH --no-requeue # do not requeue when preempted and on node failure
#SBATCH --signal=30@20 # send signal to job at [seconds] before end

module swap PrgEnv-cray PrgEnv-intel
module load cmake

srun -n 32 /usr/projects/icapt/quantum-espresso/q-e/bin/epw.x -nk 32 < epw1.in &> epw1.out

###############################################################################################################

Hi rkarkee,

From your output it seems like the program was stuck at the Wannier90 step, which caused it to never end. The error should be in the wdata lines. I believe it should be "guiding_centres" instead of "guiding_centers". Please double check and see if this is the problem.

As a side note, for error/output related to this wannierization step, you would check the prefix.wout, instead of the epw standard output for details.

Best!
Xiao