sorry but your message is painfully impervious ...
do I understand correctly that at the moment, the only issue is that
at restart ph fails when the reduce_io flag is set to true.
Is it right ?
Pietro
On 03/26/2019 02:16 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
I just compiled the q-e-dev to try the changes from
https://gitlab.com/QEF/q-e/issues/102
It appears some things are missing (could be may fault). The scf
(wf_collect false, 2D) wrote the wfcs, xml and bands on scratch. The
ph0(reduce_io true, single-q out Gamma) created the phsave and save in
_ph0, and copied only charge.dat to _ph0/save; no wfcs, nor xml in
_ph0.In the phout, there is no "failed retrieving info from xml", it
found the bands in scratch/save and printed (reading from
/scratch/xml? as there is no xml in _ph0?) it is a 2D calc. It built
the pot from _ph0/save (the charge.dat is there) did the scf, but
forgot to write the wfcs from this scf (and apparently, did not stored
it on RAM) ... going on, the dfpt step could not find the .wfc (is it
a miss behave of the reduce io flag? previously, in a single
calculation with reduce io flag it did not happen). I repeated the ph0
with the reduce io flag commented, and as results: the wfc are in
_ph0, the xml in _ph0/save, after the phx calls pwx to calc the bands
it wrote it, and the dfpt now finds the wfcs.
Best,
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
