[Pw_forum] error

[Paolo Giannozzi]

On Aug 13, 2007, at 12:43 , ali kazempoor wrote:

> from efermig
> internal error, cannot braket Ef

use " calculation='bands' " if you are interested in eigenvalues only.
If you use " calculation='nscf' ", the number of bands (nbnd) must
be large enough to include all occupied or partially occupied bands.
If your Mn PP has 15 e, you have 40 electrons; nbnd=16 will
accommodate 32 electrons at most

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy