The single or few wavefunctions can fit in the memory,
but not entire set.

I am certain that there is no useful information in
the temporary stored wavefunctions. Their reading
would take huge amount time (hundread GB).
The pw.x just fill disk with new calculated wavefunctions,
and then start doing calc for new k-point.

Ivo B.

03. 12. 2019. u 11:33, Pietro Delugas je napisao/la:
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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