[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 3/27/19 12:02 PM, Pietro Davide Delugas wrote:
> Yes you are right.
> reduce_io shouldn't be used anymore in ph.x  input
> Pietro
>
I'm doing some more tests and will report soon another time ... but in 
short:

It seems that the flag reduce_io leads to error only in single-q, 
not-Gamma calculation. You can use it in single-q, at Gamma, and on any 
q when in dispersion mode, within grid approach).

Should I open another thread (sorry if I'm mixing different subjects) 
... or reduce_io will be  "DEPRECATED" from now, and I should stop 
boring you guys.

Best,

> 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,
>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
>