[QE-users] wavefunctions writing

[Pietro Delugas]

Hello Ivo

if you use disk_io = 'low' and verbosity = 'high' the program should 
print the band structure in output and avoid the usage of scratch files, 
the return in io_base preventing the printout of collected wavefunctions.

If instead you want to use disk_io  = 'medium' you can try to replace 
io_levelat  line 57 ofPW/src/wfcinit.f90with a 0.

hope it helps

greetings - Pietro


On 03/12/19 10:49, Ivo Batistic wrote:
>
> Thanks very much Pietro,
>
> I have checked and
> this indeed prevents wavefunctions writing in
> the final stage, in prefix.save directory.
>
> However, if one use disk_io='medium',
> there are temporary files for wavefunction storage
> in working directory,
> prefix.wfcN
> which at each step (k-point) grow bigger.
>
> Is there any magic, like RETURN, to prevent
> wavefuctions writing in these temporary files.
>
> I would be very  grateful for this info.
>
> Best regards
>
> Ivo B.
>
> Department of Physics
> Faculty of Science, University of Zagreb
>
>
> 02. 12. 2019. u 11:18, Pietro Delugas je napisao/la:
>> Hi Ivo
>>
>> quick and dirty: just put a RETURN statement in Modules/io_base.f90  
>> at line 74 or there around and then recompile pw.x. Obviously once 
>> done remember to remove it ;)
>>
>>
>> for a more durable implementation one could add more modulation in 
>> disk_io strings ...
>>
>> hope it helps
>>
>> regards - Pietro
>>
>> On 02/12/19 11:03, Ivo Batistic wrote:
>>> Hi to QE developers,
>>>
>>> Is is possible to disable wavefunctions writing
>>> in nscf calculations.
>>> for Fermi-surface calc, afterwards.
>>>
>>> (in QE-6.3 if it is version dependent)
>>>
>>> disk_io='none' is not an option, since
>>> it does suppress also writing of the energies.
>>>
>>> I. Batistić
>>>
>>> Department of Physics
>>> Faculty of Science, University of Zagreb
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>>
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>
> _______________________________________________
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