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

[Pietro Davide Delugas]

I don't know whether the fact that the restart does not work with 
reduce_io = .true. may be considered as a bug or as a feature.
In the second case we should warn the user about it in the documentation


On 03/26/2019 02:58 PM, Raphael Longuinhos Monteiro Lobato wrote:
> 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,
>>
>>
>