[QE-users] Phonon - 6.3- problem

[Suresh A]

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 at 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 at 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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