[Pw_forum] question about band structure

[Paolo Giannozzi]

On Tuesday 09 May 2006 16:59, Ezad Shojaee wrote:

> from potinit : error #         1
>      starting and expected charges differ

the starting charge (produced by a preceding self
consistent calculation) is either bad or inconsistent 
with the data for the non-self-consistent calculation

>     ecutwfc =200.0,

200Ry for ultrasoft PP's? you have a lot of computer time
to waste

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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