[Pw_forum] disk_io and related problem

[Paolo Giannozzi]

Hi

disk_io='none' should be used only if you do not need any data 
from the calculation, apart what is printed on output. 'nscf'
and 'bands' calculations need as a strict minimum:
- the self-consistent charge density, 
- the atomic positions (for consistency: the same for which
  the scf charge density was computed)
- the Fermi energy (to compute occupancies)

P.


On Mon, 2014-06-30 at 10:34 +0200, Valentina Cantatore wrote:
> Good morning to everybody.
> 
> 
> I run a scf caluclation using the disk_io='none' option. Now, starting
> from this calculation I need to run a nscf one but I get the following
> error message:
> "Error in routine pw_readfile (1):
>   error opening xml data file"
> 
> 
> A different but very similar calculation run without the disk_io
> option doesn't give this kind of problem in nscf running.
> 
> 
> So, is it possible to run a nscf calculation starting from a scf run
> with disk_io='none'?
> 
> 
> Thank you for your answer.
> 
> 
> Valentina Cantatore
> Università del Piemonte Orientale, Alessandria 
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