EPW Forum

Why does EPW stop the task after calculating the irreducible q point, it should carry out Bloch2wane, without any error reported?
before interruption as follows:
Writing epmatq on .epb files

The .epb files have been correctly written

Band disentanglement is used: nbndsub = 30
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 317
Number of WS vectors for phonons 165
Number of WS vectors for electron-phonon 230
Maximum number of cores for efficient parallelization 1840

====================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 4403 RUNNING AT master
= KILLED BY SIGNAL: 9 (Killed)
===================================================================


The input file is as follows, and version is q-e-qe-6.7MaX-Release
scf.in
&control
calculation='scf'
prefix='pwscf',
restart_mode = 'from_scratch'
wf_collect = .true.
pseudo_dir = './',
outdir='./'
verbosity = 'high'
tprnfor = .true.,
tstress = .true.,
/
&system
ibrav= 4,
nat= 8,
ntyp= 2,
celldm(1)=,
celldm(3)=,
ecutwfc = 80,
ecutrho = 400,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.02,
/
&electrons
diagonalization = 'david'
mixing_mode = 'plain'
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (crystal)

K_POINTS {automatic}
6 6 2 0 0 0

nscf.in
&control
calculation ='nscf',
prefix ='pwscf',
wf_collect = .false.
pseudo_dir = '.',
outdir='./'
verbosity = 'high'
/
&system
ibrav= 4,
nat= 8,
ntyp= 2,
celldm(1)=,
celldm(3)=,
ecutwfc = 80,
ecutrho = 400,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.02,
nbnd=40,
/
&electrons
diagonalization = 'david'
diago_david_ndim = 4
mixing_mode = 'plain'
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (crystal)

K_POINTS crystal
72
0.00000000 0.00000000 0.00000000 1.388889e-02
0.00000000 0.00000000 0.50000000 1.388889e-02
0.00000000 0.16666667 0.00000000 1.388889e-02
0.00000000 0.16666667 0.50000000 1.388889e-02
0.00000000 0.33333333 0.00000000 1.388889e-02
0.00000000 0.33333333 0.50000000 1.388889e-02
0.00000000 0.50000000 0.00000000 1.388889e-02
0.00000000 0.50000000 0.50000000 1.388889e-02
0.00000000 0.66666667 0.00000000 1.388889e-02
0.00000000 0.66666667 0.50000000 1.388889e-02
0.00000000 0.83333333 0.00000000 1.388889e-02
0.00000000 0.83333333 0.50000000 1.388889e-02
0.16666667 0.00000000 0.00000000 1.388889e-02
0.16666667 0.00000000 0.50000000 1.388889e-02
0.16666667 0.16666667 0.00000000 1.388889e-02
0.16666667 0.16666667 0.50000000 1.388889e-02
0.16666667 0.33333333 0.00000000 1.388889e-02
0.16666667 0.33333333 0.50000000 1.388889e-02
0.16666667 0.50000000 0.00000000 1.388889e-02
0.16666667 0.50000000 0.50000000 1.388889e-02
0.16666667 0.66666667 0.00000000 1.388889e-02
0.16666667 0.66666667 0.50000000 1.388889e-02
0.16666667 0.83333333 0.00000000 1.388889e-02
0.16666667 0.83333333 0.50000000 1.388889e-02
0.33333333 0.00000000 0.00000000 1.388889e-02
0.33333333 0.00000000 0.50000000 1.388889e-02
0.33333333 0.16666667 0.00000000 1.388889e-02
0.33333333 0.16666667 0.50000000 1.388889e-02
0.33333333 0.33333333 0.00000000 1.388889e-02
0.33333333 0.33333333 0.50000000 1.388889e-02
0.33333333 0.50000000 0.00000000 1.388889e-02
0.33333333 0.50000000 0.50000000 1.388889e-02
0.33333333 0.66666667 0.00000000 1.388889e-02
0.33333333 0.66666667 0.50000000 1.388889e-02
0.33333333 0.83333333 0.00000000 1.388889e-02
0.33333333 0.83333333 0.50000000 1.388889e-02
0.50000000 0.00000000 0.00000000 1.388889e-02
0.50000000 0.00000000 0.50000000 1.388889e-02
0.50000000 0.16666667 0.00000000 1.388889e-02
0.50000000 0.16666667 0.50000000 1.388889e-02
0.50000000 0.33333333 0.00000000 1.388889e-02
0.50000000 0.33333333 0.50000000 1.388889e-02
0.50000000 0.50000000 0.00000000 1.388889e-02
0.50000000 0.50000000 0.50000000 1.388889e-02
0.50000000 0.66666667 0.00000000 1.388889e-02
0.50000000 0.66666667 0.50000000 1.388889e-02
0.50000000 0.83333333 0.00000000 1.388889e-02
0.50000000 0.83333333 0.50000000 1.388889e-02
0.66666667 0.00000000 0.00000000 1.388889e-02
0.66666667 0.00000000 0.50000000 1.388889e-02
0.66666667 0.16666667 0.00000000 1.388889e-02
0.66666667 0.16666667 0.50000000 1.388889e-02
0.66666667 0.33333333 0.00000000 1.388889e-02
0.66666667 0.33333333 0.50000000 1.388889e-02
0.66666667 0.50000000 0.00000000 1.388889e-02
0.66666667 0.50000000 0.50000000 1.388889e-02
0.66666667 0.66666667 0.00000000 1.388889e-02
0.66666667 0.66666667 0.50000000 1.388889e-02
0.66666667 0.83333333 0.00000000 1.388889e-02
0.66666667 0.83333333 0.50000000 1.388889e-02
0.83333333 0.00000000 0.00000000 1.388889e-02
0.83333333 0.00000000 0.50000000 1.388889e-02
0.83333333 0.16666667 0.00000000 1.388889e-02
0.83333333 0.16666667 0.50000000 1.388889e-02
0.83333333 0.33333333 0.00000000 1.388889e-02
0.83333333 0.33333333 0.50000000 1.388889e-02
0.83333333 0.50000000 0.00000000 1.388889e-02
0.83333333 0.50000000 0.50000000 1.388889e-02
0.83333333 0.66666667 0.00000000 1.388889e-02
0.83333333 0.66666667 0.50000000 1.388889e-02
0.83333333 0.83333333 0.00000000 1.388889e-02
0.83333333 0.83333333 0.50000000 1.388889e-02

epw.in
&inputepw
prefix='pwscf',
amass(1) = ,
amass(2) = ,
outdir='./'

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

epwwrite = .true.
epwread = .false.

etf_mem = 0
vme = .false.

nbndsub = 30,
use_ws = .true.

wannierize = .true.
num_iter = 500
dis_froz_max= 20,
proj(1) = 'random'
wannier_plot = .true.
wdata(1) = 'bands_plot = .true.'
wdata(2) ='begin kpoint_path'
wdata(3) ='G 0.000 0.000 0.000 A 0.000 0.000 0.500'
wdata(4) ='A 0.000 0.000 0.500 H -0.333 0.667 0.500'
wdata(5) ='H -0.333 0.667 0.500 K -0.333 0.667 0.000'
wdata(6) ='K -0.333 0.667 0.000 G 0.000 0.000 0.000'
wdata(7) ='G 0.000 0.000 0.000 M 0.000 0.500 0.000'
wdata(8) ='M 0.000 0.500 0.000 L 0.000 0.500 0.500'
wdata(9) ='L 0.000 0.500 0.500 H -0.333 0.667 0.500'
wdata(10) ='end kpoint_path'
wdata(11) = 'bands_plot_format = gnuplot'
wdata(12) = 'guiding_centres = .true.'
wdata(13) = 'dis_num_iter = 100'
wdata(14) = 'num_print_cycles = 10'
wdata(15) = 'dis_mix_ratio = 1.0'
wdata(16) = 'use_ws_distance = T'

iverbosity = 2
ephwrite = .true.

fsthick = 1.0 ! eV
degaussw = 0.10 ! eV
degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true. ! solve the ME eqs.
laniso = .true. ! solve the anisotropic ME eqs.
limag = .true. ! solve the imag-axis ME eqs.
lpade = .true. ! solve ME eqs. on the real axis using Pade approximants
nsiter = 500 ! number of self-consistent iterations when solving the ME eqs.
conv_thr_iaxis = 1.0d-4 ! convergence threshold for solving ME eqs. on imag-axis
wscut = 1.0 ! upper limit over Matsubara frequency summation in ME eqs on imag-axis in [eV]

nstemp = 1 ! nr. of temperatures
temps = 10 ! list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode) in [K]

muc = 0.13 ! effective Coulomb potential used in the ME eqs.
dvscf_dir = './save'

nk1 = 6 ! dimensions of the coarse electronic grid
nk2 = 6
nk3 = 2

nq1 = 6 ! dimensions of the coarse phonon grid
nq2 = 6
nq3 = 2

fermi_plot =.true
mp_mesh_k = .true. ! use irreduciable electronic fine mesh
nkf1 = 84 ! dimensions of the fine electron grid
nkf2 = 84
nkf3 = 28

nqf1 = 42 ! dimensions of the fine phonon grid
nqf2 = 42
nqf3 = 14
/
14 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.0277778
0.000000000000000E+00 0.000000000000000E+00 -0.160645254153644E+00 0.0277778
0.000000000000000E+00 0.192450089729862E+00 0.000000000000000E+00 0.1666667
0.000000000000000E+00 0.192450089729862E+00 -0.160645254153644E+00 0.1666667
0.000000000000000E+00 0.384900179459723E+00 0.000000000000000E+00 0.1666667
0.000000000000000E+00 0.384900179459723E+00 -0.160645254153644E+00 0.1666667
0.000000000000000E+00 -0.577350269189585E+00 0.000000000000000E+00 0.0833333
0.000000000000000E+00 -0.577350269189585E+00 -0.160645254153644E+00 0.0833333
0.166666666666667E+00 0.288675134594792E+00 0.000000000000000E+00 0.1666667
0.166666666666667E+00 0.288675134594792E+00 -0.160645254153644E+00 0.1666667
0.166666666666667E+00 0.481125224324654E+00 0.000000000000000E+00 0.3333333
0.166666666666667E+00 0.481125224324654E+00 -0.160645254153644E+00 0.3333333
0.333333333333333E+00 0.577350269189585E+00 0.000000000000000E+00 0.0555556
0.333333333333333E+00 0.577350269189585E+00 -0.160645254153644E+00 0.0555556

Dear dsc:

Could you try instead of ?

Sincerely,

H. Lee

Thank you for your response.

This is a very effective solution，it worked well. I know etf_mem = 0 is stored into memory, I checked the memory usage during the calculation, which has a lot of unused memory, so I assume that memory is not the bottleneck for errors and did not use etf_mem = 1.

Bests,

DSC