[Pw_forum] Getting the interatomic force constants from pw.x

[Dan Gil]

Hi,

I am doing a relax calculation with pw.x that is having a hard time meeting
the convergence criteria so I would like to see the force matrix from the
calculations so far.

It seems like ph.x may be better suited to calculate the matrix, but I
would like to avoid starting another calculation since it already took many
hours to get pw.x results so far.

I imagine that pw.x may have the capability to write the force matrix at
every scf loop; it has a force convergence criteria. But I wasn't able to
find any hints in the archives...

In short, my question is: Is it possible to obtain the force matrix at each
scf step in pw.x calculations?

Version 5.2.1.

Current input:
&CONTROL
                       title = 'bulkQuartz' ,
                 calculation = 'scf' ,
                  wf_collect = .true. ,
                      outdir = 'bulkQuartz' ,
                restart_mode = 'restart' ,
                  pseudo_dir = 'pseudo' ,
                     disk_io = 'high' ,
                   verbosity = 'high' ,
                 max_seconds = 25000 ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 8.832,
                   celldm(3) = 4,
                         nat = 132,
                        ntyp = 3,
                     ecutwfc = 100 ,
                     ecutrho = 400 ,
 /
...


Best Regards,

Dan Gil
Case Western Reserve University
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