[Pw_forum] pw2casino for Gamma point molecular calculation (Ryo Maezono)

[前園 涼]

Thank you, Paolo, I found that your proposed way is
working solution.
-------------
Ryo Maezono
Lecturer, Ph.D.
Japan Advanced Institute of Science and Technology (JAIST)
School of Information Science
1-1, Asahidai, Nomi, Ishikawa 923-1292 Japan
rmaezono at mac.com

> Message: 6
> Date: Tue, 20 Apr 2010 22:46:32 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] pw2casino for Gamma point molecular
> 	calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <0CA223B6-EC57-436F-BB1F-924B799D6465 at democritos.it>
> Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed
>
> On Apr 20, 2010, at 5:54 , ?? ? 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