[QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

[Raphael Longuinhos Monteiro Lobato]

Hi,

On 3/26/19 10:32 AM, Pietro Davide Delugas wrote:
> sorry but your message is painfully impervious  ...
Sorry ...
>
> 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 ?
Yes, because when the reduce_io is true, the code do not save the bands 
and wfcs in the RAM, and the dfpt step ends with

      Error in routine openfilq (1):
      file acnl1.wfc not found

After recalculate the bands, in the part
      The potential is recalculated from file :
      scratch/_ph0/acnl1.save/charge-density

there is no:
      Writing output data file acnl1.save/

As there is when the reduce io is false.

Best,

> 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,
>
>