[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]

Yes you are right.
reduce_io shouldn't be used anymore in ph.x  input
Pietro

On 03/26/2019 05:11 PM, Raphael Longuinhos Monteiro Lobato wrote:
> Hi,
>
> On 3/26/19 1:02 PM, Pietro Davide Delugas wrote:
>> sorry are you still talking of ph.x with grid as in the beginning of 
>> the thread or ph.x in general ?
> I guess (maybe, I wrong about it) it is for both cases, as the wfcs 
> and bands computed when ph.x calls pw.x, data necessary for 
> perturbation, are not saved in disk (in /scratch/_ph0/), nor in RAM 
> (or maybe, it is in the RAM, but the codes looks for data in disk).
>
> Best,
>>
>>
>> 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,
>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>