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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