[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]

sorry are you still talking of ph.x with grid as in the beginning of the 
thread or ph.x in general ?


On 03/26/2019 04:39 PM, Raphael Longuinhos Monteiro Lobato wrote:
> Hi,
>
>
> On 3/26/19 11:26 AM, Pietro Davide Delugas wrote:
>> 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.
> But as it is, I guess there is no way to use the reduce_io true. In my 
> case, there is no recover = .true. (a restart) in the input:
>
> ph0
> &inputph
>   prefix='test',
>   reduce_io = .true.
>   trans =.true.
>   outdir='scratch',
>   fildyn='test.dyn',
> /
> 0.009443  0.016356  0.000000
>
> And the output (main parts, I guess):
>      Program PHONON v.6.4 starts on 26Mar2019 at  9:33: 7
>      Reading data from directory:
>      scratch/acnl1.save/
>  ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
>   The code is running with the 2D cutoff
>      Calculation of q =    0.0094430   0.0163560   0.0000000
>      Subspace diagonalization in iterative solution of the eigenvalue 
> problem:
>      a serial algorithm will be used
>      Title:
>      ph0
>      The potential is recalculated from file :
>      scratch/_ph0/acnl1.save/charge-density
>
>      Starting wfcs are   16 atomic wfcs
>      End of band structure calculation
>      ph0
>      Computing dynamical matrix for
>                     q = (   0.0094430   0.0163560   0.0000000 )
>      Error in routine openfilq (1):
>      file acnl1.wfc not found
>
> When commenting the reduce_io, all goes normal; it continues the 
> "Computing dynamical matrix for" and computes the phonon frequencies.
>
> Best,
>>
>> 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,
>>>>
>>>>
>>>
>>
>