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
