[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 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,
>>>
>>>
>>
>