[QE-users] - - help

[Kiran Yadav]

Dear QE users/experts,

I have been trying to calculate band structure of cubic CsGeCl3 material,
but while running bands calculations my calculations stops after computing
kpt 998 --

     Computing kpt #:   998
     total cpu time spent up to now is    66460.1 secs

     Computing kpt #:   999

I am using the following command for running

mpirun -np 4 pw.x -nk 2 -input ./bands.in > ./bands.out

My input bands.in file is-

&CONTROL
calculation='bands'
restart_mode='from_scratch'
title='CsGeCl3'
prefix='CsGeCl3'
verbosity='high'
tprnfor=.true.
tstress=.true.
pseudo_dir='./pseudo'
outdir='./temp'
/
&SYSTEM
ibrav=0, nat=5, ntyp=3, nbnd=80
lspinorb=.true.
noncolin=.true.
ecutwfc=60.0
ecutrho=360.0
/
&ELECTRONS
conv_thr=1.0d-8
/
ATOMIC_SPECIES
Cs 132.90545 Cs.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Ge 72.64           Ge.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Cl 35.453          Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
5.344  0.000   0.000
0.000  5.344   0.000
0.000  0.000  5.344

ATOMIC_POSITIONS (crystal)
Cs       0.000000000   0.000000000   0.000000000
Ge       0.500000000   0.500000000   0.500000000
Cl       0.000000000   0.500000000   0.500000000
Cl       0.500000000   0.000000000   0.500000000
Cl       0.500000000   0.500000000   0.000000000
K_POINTS {crystal_b}
5
   0.0000000000     0.0000000000     0.0000000000     500 !GAMMA
   0.5000000000     0.5000000000     0.5000000000     500 !R
   0.5000000000     0.0000000000     0.0000000000     500 !X
   0.5000000000     0.5000000000     0.0000000000     500 !M
   0.5000000000     0.5000000000     0.5000000000     1   !R


My machine cpu details are--
CPU(s):                          8
On-line CPU(s) list:             0-7
Thread(s) per core:              2
Core(s) per socket:              4
Socket(s):                       1
NUMA node(s):                    1
Vendor ID:                       GenuineIntel
CPU family:                      6
Model:                           85
Model name:                      Intel(R) Xeon(R) W-2223 CPU @ 3.60GHz
Stepping:                        7
CPU MHz:                         3655.011
CPU max MHz:                     3900.0000
CPU min MHz:                     1200.0000
BogoMIPS:                        7200.00
Virtualization:                  VT-x
L1d cache:                       128 KiB
L1i cache:                       128 KiB
L2 cache:                        4 MiB
L3 cache:                        8.3 MiB
NUMA node0 CPU(s):               0-7


Kindly help and suggest on the issue.

Thanks in Advance,
Kiran
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