[QE-users] wavefunctions writing

[Pietro Delugas]

P.S.

be aware that if the wavefunctions are not saved to disk they are stored 
in memory and if they are too many for the disk I kind of guess they 
will be too many for the memory as well.


On 03/12/19 11:18, Pietro Delugas wrote:
>
> 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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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX 
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>
> _______________________________________________
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