EPW error
Posted: Fri Apr 22, 2022 1:09 am
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,
Hao Zhang
Recently I used EPW 5.4.1 to calculate electron-phonon coupling in two-dimensional WSi2N4 and met EPW running error with the information,
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!-------------------------------------------------------------------
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
===================================================================================
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
/