Thank you very much for your kind answer. Valentina
2014-06-30 11:17 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: > 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 > > Universit? del Piemonte Orientale, Alessandria > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140630/6b29cc9a/attachment.html
