Dear Christoph Wolf,
Thanks for your reply. The RAM size in my our department
workstation is 32 GB. I will also try to use small jobs.
The commands I used are
[Dell@centos7 ~]$ /lib64/openmpi/bin/mpirun -np 24
/home/Dell/qe-6.3/bin/ph.x </home/Dell/phonon/relaxed/ph.in>
/home/Dell/phonon/relaxed/ph.out^C
[Dell@centos7 ~]$ /lib64/openmpi/bin/mpirun -np 24
/home/Dell/qe-6.3/bin/ph.x </home/Dell/phonon/relaxed/ph.in>
/home/Dell/phonon/relaxed/ph.out
^Cmpirun: abort is already in progress...hit ctrl-c again to forcibly
terminate
The following is my input I used for pw.x and ph.in. Below the input file I
have added few lines of output of ph.x also.
&CONTROL
title = 'anat' ,
calculation = 'scf',
restart_mode = 'from_scratch' ,
wf_collect = .true.,
prefix = 'anatase',
outdir ='/home/Dell/phonon/relaxed/tmp',
pseudo_dir = '/home/Dell/phonon/pseudo',
tstress = .true. ,
tprnfor = .true. ,/
&SYSTEM
ibrav = 7,
A = 3.7547,
C = 9.1960,
nat = 6 ,
ntyp = 2 ,
ecutwfc = 90 ,
ecutrho = 900/
&ELECTRONS
conv_thr = 1.D-16 /
ATOMIC_SPECIES
Ti 47.86700 Ti.pz-mt_fhi.UPF
O 15.99940 O.pz-mt_fhi.UPF
ATOMIC_POSITIONS (angstrom)
Ti -0.000000000 0.000000000 0.000000000
Ti 0.000000000 1.877350549 2.299006742
O 0.000000000 0.000000000 -1.937981509
O -0.000000000 -0.000000000 1.937981509
O -0.000000000 1.877350549 0.361025232
O 0.000000000 1.877350549 4.236988251
K_POINTS automatic
8 8 8 0 0 0
--------------------------------------------
phonons of anatase
&inputph
tr2_ph=1.0d-12,
prefix='anatase',
ldisp=.true.,
amass(1)=47.86700,
amass(2)=15.99940,
outdir ='/home/Dell/phonon/relaxed/tmp',
fildyn='ana.dyn',
nq1=4, nq2=4, nq3=4
------------------------------------------------------------------------------------------------
output
Program PHONON v.6.3MaX starts on 8Oct2018 at 12:41:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 24 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 24
Reading data from directory:
/home/Dell/phonon/relaxed/tmp/anatase.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PW ( 1 4 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ti.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized
file O.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 198 79 24 8310 2107 363
Max 199 80 25 8313 2112 366
Sum 4753 1917 587 199479 50625
8741.............................................
And the program stucked at
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 68381.5 secs av.it.: 10.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.197E-06
iter # 2 total cpu time : 68609.6 secs av.it.: 18.5
thresh= 1.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.406E-06
iter # 3 total cpu time : 68813.8 secs av.it.: 16.3
thresh= 2.721E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.015E-08
iter # 4 total cpu time : 69031.9 secs av.it.: 17.6
thresh= 2.452E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-08
iter # 5 total cpu time : 69241.6 secs av.it.: 16.9
thresh= 1.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.902E-10
iter # 6 total cpu time : 69459.6 secs av.it.: 17.6
thresh= 1.975E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.914E-11
iter # 7 total cpu time : 69675.9 secs av.it.: 17.4
thresh= 9.441E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.486E-12
After this "System monitor" showed no processor is running. And the program
at terminal was blinking as program is running.
Before I get this error, I also find for my earlier run that after ph.x
output is created for anatase, q2r.x wasn't run for small number of k point
in scf and small number of kpoint in ph.in.
I will try to run again for anatase as you suggested for small system.
Yours Sincerely,
A.Suresh,
Research Scholar,
School of Physics,
Madurai Kamaraj University,
Madurai.
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