EPW Forum

Hello everybody,
I have a question about EPW package and I appreciate it if you can help me.
I am a new user of EPW and I tried to follow one example of School 2018 to calculate mobility for lead. I could run all steps of scf, phonon and nscf without any problem.
I also could run the first EPW calculations (pb.epw.in1) and I have the out put file.
But for the second run (pb.epw.in2) I got this error:
-------------------------------------------------------------------
Using lead.ukk from disk
-------------------------------------------------------------------


Using kmap and kgmap from disk

Do not need to read .epb files; read .fmt files


Band disentanglement is used: nbndsub = 4
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[10832,1],0]
Exit code: 2

My input file for this calculation was:
--
&inputepw
prefix = 'lead',
amass(1) = 207.2
outdir = '/home/mshahrok/QE/test/lead/tmp/',
dvscf_dir = '/home/mshahrok/QE/test/lead/tmp/save'

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

wannierize = .false.
nbndsub = 4
nbndskip = 5
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_num_points = 10'

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


fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.1 ! eV

filqf = '/home/mshahrok/QE/test/lead/band.txt'
filkf = '/home/mshahrok/QE/test/lead/band.txt'
!nkf1 = 6
!nkf2 = 6
!nkf3 = 6
!nqf1 = 3
!nqf2 = 3
!nqf3 = 3

nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/
4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.333333333333333E+00 0.333333333333333E+00 -0.333333333333333E+00
0.000000000000000E+00 0.666666666666667E+00 0.000000000000000E+00
0.666666666666667E+00 -0.555111512312578E-16 0.666666666666667E+00

Dear Masoud37:

Which version of the EPW are you using?
Additionally, I need the full output of epw calculations to identify and reproduce the problem.

Sincerely,

H. Lee

Dear H. Lee,
I am using EPW-5.1.0.
I have also attached the input and output files of my calculation.

Kind regards,

Dear Masoud37:

I don't know much about EPW v5.1.

I would suggest you the followings:
You can (1) check whether band.txt has the k (q)-point information with the correct format or (2) check whether you still have all files (lead.epmatwp1, crystal.fmt, dmedata.fmt, epwdata.fmt files, etc.) needed to restart.

Sincerely,

H. Lee

Dear H. Lee,
Thank you for your reply,
The format of band.txt is correct and there is crystal.fmt file in the folder. But there are not lead.epmat... in the folder instead there are decay.dynmat, decay.epmat_wanep, decay.epwane files in the folder.
Do you have any suggestion to solve this problem?

I am going to calculate the mobility for some 2D semiconductors but when I use those examples in the epw website, they produce many errors. Can you please guide me what crucial Keywords must be considered in epw.in? and how many sequence epw run must be done to calculate mobility in materials?

Kind regards,
Masoud

Dear Masoud37:

It seems that you don't have some restart files which are necessary in case of epwread=.true. .

I would suggest you first to run the test suites on your HPC system.
After compiling EPW, go to the directory of test-suite under the root directory of Quantum ESPRESSO, and then issue "make run-tests-epw-parallel" or "make run-tests-epw-serial".

Sincerely,

H. Lee