[Pw_forum] restart phonon calculation in 5.0.2

[Xiaolong Zhang]

Dear Paolo,

The restart of phonon from v5.0.1 is successful after I rerun the scf run
in 5.0.2(with the help of  gokhan.sensoy),
but the problem is still there, i.e., the phonon code still can't restart
and run separately in each q points.

this is part of el-ph output file of q#2,
_____________________________________________________________________________________________
 Program PHONON v.5.0.2 (svn rev. 9392) starts on 23Dec2012 at 18:19:21

     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);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on    64 processors
     K-points division:     npool     =       8
     R & G space division:  proc/nbgrp/npool/nimage =       8

     Ultrasoft (Vanderbilt) Pseudopotentials

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          82      82     24                27912    27912    4472
     Max          83      83     25                27959    27959    4523
     Sum         661     661    199               223537   223537   36065


     Check: negative/imaginary core charge=   -0.000001    0.000000
       * 2 /   7 q-points for this run, from  1 to  2:*
       N       xq(1)         xq(2)         xq(3)
       1   0.000000000   0.000000000   0.000000000
       2   0.000000000   0.192450090   0.000000000
       3   0.000000000   0.384900179   0.000000000
       4   0.000000000  -0.577350269   0.000000000
       5   0.166666667   0.288675135   0.000000000
       6   0.166666667   0.481125224   0.000000000
       7   0.333333333   0.577350269   0.000000000


    * Calculation of q =    0.0000000   0.0000000   0.0000000*

     Restart after Phonon calculation
_______________________________________________________________________________________



any suggestion is highly appreciated.


All the best

Xiao-long Zhang

Institute of Physics, Chinese Academy of Sciences


On Fri, Dec 21, 2012 at 5:18 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Comment out the check: lines 485-486 in PHonon/PH/phq_readin.f90
>
> P.
>
> On Fri, 2012-12-21 at 10:10 +0800, Xiaolong Zhang wrote:
> > Dear all,
> >
> >
> > I just learnt there are bugs in Phonon v5.0.1, Dr.Paolo suggest me to
> > use the latest v5.0.2, I tried to restart the phonon job in 5.0.2 from
> > the 5.0.1 results but it fails:
> > _____________________________________________________________
> > stopping ...
> >      stopping ...
> >      Error in routine phq_readin (1):
> >      Error in routine phq_readin (1):
> >      Error in routine phq_readin (1):
> >      band parallelization not available in phonon
> >      band parallelization not available in phonon
> >
> >
> >      band parallelization not available in phonon
> > _____________________________________________________________
> >
> >
> > (mpirun_rsh -np 64 /ph.x <prefix.in  -npool 8 > prefix.out )
> >
> >
> > Is it possible to restart the phonon run in 5.0.2  from  5.0.1, cause
> > it has took me several days...
> >
> >
> > Thank you in advance.
> >
> >
> > All the best
> >
> >
> > Xiao-long Zhang
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121223/577cfaa4/attachment.html>