[Pw_forum] Using bands.x to extra band structure info

Paolo Giannozzi giannozz at nest.sns.it
Thu Aug 24 16:10:48 CEST 2006

On Monday 14 August 2006 18:07, stewart at cnf.cornell.edu wrote:

>    I would like to use bands.x to extract the band structure data from a
> nscf calculation.  However, when I try to run it, it states that it needs
> the potential file.

I don't think it really needs it, but it uses routines that read the data
files, including the potential, and complain if it is not there

> How do I insure this is generated in the nscf calculation.

it is not generated in the non-scf calculation: it should be there
from the scf calculation (more exactly, it used to be there, since
now only the charge density is written and used)

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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