[Pw_forum] pw2casino for Gamma point molecular calculation

[Paolo Giannozzi]

On Apr 20, 2010, at 5:54 , 前園 涼 wrote:

> After this I used pw2casino, getting weird positive value of Total   
> energy

I am not sure pw2casino is supposed to work for gamma-only calculations.
You can easily check this by performing the same scf calculation with
K_POINTS {tpiba}
1
  0.0 0.0 0.0  1.0
(no Gamma-point tricks) instead of
K_POINTS {Gamma}
I made a quick test and it looks like the local energy in pw2casino  
is not
the same in the two cases.

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