Epw.x does not continue running

Post here questions linked with issue while running the EPW code

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xym
Posts: 1
Joined: Fri Dec 22, 2023 5:36 pm
Affiliation: Condensed matter physics

Epw.x does not continue running

Post by xym »

I have been stopping at this step while running the epw.x calculation, but I have not reported any errors and have been running continuously.

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.27s CPU 1.03s WALL ( 1 calls)
Symmetries of Bravais lattice: 12
Symmetries of crystal: 3

The next step should be to read the q point,But the epw.out file has been parked in this place all along,Any insight into this issue would be much appreciated.
The relevant input and output files are attached below.

&control
title='Ti2NH2', prefix='Ti2NH2',
calculation='scf', pseudo_dir='../pp', outdir='./', verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-10, etot_conv_thr = 1.0d-8, nstep=200,
/
&SYSTEM
ibrav= 0, nat= 5, ntyp= 3,
ecutwfc = 80,
ecutrho = 800,
occupations = 'smearing', smearing = 'gauss', degauss = 0.02, force_symmorphic = .true.,
la2F = .true., nosym= .true., nbnd=36,
/
&electrons
electron_maxstep = 150,
diagonalization = 'david',
mixing_mode = 'plain',
mixing_beta = 0.1d0,
conv_thr = 1.0d-12,
/
&ions
ion_dynamics='bfgs',
/
&cell
press_conv_thr=0.1,
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy',
/
ATOMIC_SPECIES
N 14.00674 N.oncvpsp.upf
Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
H 1.00794 H_ONCV_PBEsol-1.0.upf
CELL_PARAMETERS (angstrom)
2.950786125 0.000004503 0.000000000
-1.475397069 2.555453430 0.000000000
0.000000000 0.000000000 21.670000076

ATOMIC_POSITIONS (crystal)
H 0.6666625979 0.3333313669 0.1709807606
Ti 0.3333293028 0.6666646900 0.2171084560
N 0.9999959954 0.9999980098 0.2692679812
Ti 0.6666626893 0.3333313302 0.3214274834
H 0.3333293866 0.6666646490 0.3675553488

K_POINTS {automatic}
18 18 1 0 0 0

--
&inputepw
prefix = 'Ti2NH2',
amass(1) = 14.00674,
amass(2) = 47.867,
amass(3) = 1.00794,
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

dvscf_dir = './save'

nbndsub = 10,
bands_skipped = 'exclude_bands = 1-14, 25-36 '

wannierize = .true.
num_iter = 200
dis_win_max= 20
!dis_win_min= -10
dis_froz_max= 3
dis_froz_min= 0
proj(1) = 'Ti:dxy;dyz;dz2;dxz;dx2-y2'

iverbosity = 2

eps_acustic = 1 ! Lowest boundary for the phonon frequency
ephwrite = .ture. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 2 ! eV
degaussw = 0.3 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

efermi_read = .ture.
fermi_energy = 0.6580
max_memlt = 10 !GB

degaussq = 0.5 ! meV
nqstep = 100
nqsmear = 10

eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

conv_thr_iaxis = 1.0d-4

wscut = 2.7 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 50.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 150

muc = 0.10



nk1 = 18
nk2 = 18
nk3 = 1

nq1 = 9
nq2 = 9
nq3 = 1

mp_mesh_k = .true.
nkf1 = 18
nkf2 = 18
nkf3 = 1

nqf1 = 18
nqf2 = 18
nqf3 = 1
/
Attachments
epw41.rar
(3.04 KiB) Downloaded 960 times

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