[Pw_forum] Problem with nscf calc. in elongated supercell

[Paolo Giannozzi]

On Feb 26, 2010, at 18:47 , Nicki Frank Hinsche wrote:

> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.50 0.25
> Si 0.50 0.00 0.25
> Si 0.50 0.50 0.00
> Si 0.25 0.25 0.125
> Si 0.25 0.75 0.375
> Si 0.75 0.25 0.375
> Si 0.75 0.75 0.125
> Si 0.00 0.00 0.50
> Si 0.00 0.50 0.75
> Si 0.50 0.00 0.75
> Si 0.50 0.50 0.50
> Si 0.25 0.25 0.625
> Si 0.25 0.75 0.875
> Si 0.75 0.25 0.875
> Si 0.75 0.75 0.625

these should be in units of the lattice parameter, a=10.266 a.u..
The values for the c axis should be twice as big

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222