EPW error

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plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
Affiliation:

EPW error

Post by plasmon »

Dear Developers,

Recently I used EPW 5.4.1 to calculate electron-phonon coupling in two-dimensional WSi2N4 and met EPW running error with the information,
-------------------------------------------------------------------
WANNIER : 2743.12s CPU 8273.27s WALL ( 1 calls)
-------------------------------------------------------------------

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.47s CPU 2.46s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12

Reading interatomic force constants

end of file reached, closing tag not found
IFC last 0.0069650
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0019377
Imposed crystal ASR

Finished reading ifcs


===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 27728 RUNNING AT node1
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
The epw.in is listed as follows and the in files for KS calculations are in the attachment. Could you please tell me how to fix this problem? Thank you!
Hao Zhang
--
&inputepw
prefix = 'WSi2N4'
amass(1) = 183.850
amass(2) = 28.085
amass(3) = 14.001
outdir = './'
iverbosity = 3

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

epwwrite = .true.
epwread = .false.

nbndsub = 23
!bands_skipped = 'exclude_bands = 1-17'

wannierize = .false.
num_iter = 20000
dis_win_max = 50
dis_froz_min= -6.3
dis_froz_max=8.5

proj(1) = 'W:l=2'
proj(2) = 'Si:l=1'
proj(3) = 'N:l=1'

wdata(1) ='use_ws_distance = .true.'
wdata(2) ='dis_num_iter = 10000'
wdata(3) = 'guiding_centres = .true.'
wdata(4) = 'bands_plot = .true.'
wdata(5) = 'begin kpoint_path'
wdata(6) = 'G 0.00 0.00 0.00 K 0.33 0.33 0.00'
wdata(7) = 'K 0.33 0.33 0.00 M 0.50 0.00 0.00'
wdata(8) = 'M 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'

lifc = .true.
asr_typ = 'crystal'

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

fsthick = 10.0
nstemp = 2
temps = 300 500
degaussw = 0.01

dvscf_dir = './save'
filukk = './WSi2N4.ukk'

nk1 = 20
nk2 = 20
nk3 = 1
nq1 = 5
nq2 = 5
nq3 = 1

nkf1 = 20
nkf2 = 20
nkf3 = 1
nqf1 = 20
nqf2 = 20
nqf3 = 1
/
Attachments
wsin.tar.gz
(30 KiB) Downloaded 111 times

plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
Affiliation:

Re: EPW error

Post by plasmon »

The log file for epw calculation.
Attachments
epw.log.tar.gz
(30 KiB) Downloaded 109 times

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: EPW error

Post by hlee »

Dear Hao Zhang:

(from your ph.in)
...
start_q=1,
last_q=1,
...
It seems that you split phonon calculations.
Could you confirm that you correctly collected relevant phonon outputs in the save folder?

In addition, could you provide log files generated from your job submission?

Sincerely,

H. Lee

plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
Affiliation:

Re: EPW error

Post by plasmon »

Dear Lee,

Thanks for the reply. I have attached the log files here.

With best regards
Hao Zhang
Attachments
log.tar.gz
(140 KiB) Downloaded 113 times

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: EPW error

Post by hlee »

Dear Hao Zhang:

(from your 5-epw2.out)
2 Sym.Ops. (with q -> -q+G )
Progress kgmap: ########################################
kmaps : 0.42s CPU 7.76s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
The two symmetry informations above are not consistent.

And the solution is to remove the following line in your nscf.in
nosym=.true.
Regarding this, you can check the "Incompatible changes in EPW v5.3:" section of the page at https://docs.epw-code.org/doc/Releases.html#epw-v5-3 .

Sincerely,

H. Lee

plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
Affiliation:

Re: EPW error

Post by plasmon »

Dear Lee,

It works. Thank you very much!

With best regards,
Hao

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