[Pw_forum] gamma_only and noncolin not allowed

[Paolo Giannozzi]

On Mon, 2014-06-23 at 17:35 +0200, Valentina Cantatore wrote:
> 
> I thought that turbo_lanczos and turbo_spectrum work only with
> gamma_only. Clearly I was wrong.

I am afraid you are right. The problem is not Gamma vs not Gamma,
however, but non-colinear vs colinear: I do not think that 
non-colienar calculations are implemented in TDDFT

P.

> 
> 
> Thank you.
> 
> 
> Valentina 
> 
> 
> 2014-06-23 17:25 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
>         On Mon, 2014-06-23 at 16:35 +0200, Valentina Cantatore wrote:
>         
>         > I need gamma_only option for the further calculations. Is
>         there a way
>         > to conciliate gamma_only and noncolin?
>         
>         
>         If the further calculations explicitly need Gamma-specific
>         tricks
>         (sure?): no. If however you just need to use k=0 in the
>         noncolinear
>         case, without Gamma-specific tricks (such as storing just half
>         of
>         the plane waves because the wavefunctions are real), then
>         
>         K_POINTS tpiba
>         1
>         0.0 0.0 0.0  1.0
>         
>         will do the job
>         
>         P.
>         
>         > Thank you very much for the answer.
>         >
>         >
>         > Valentina Cantatore
>         > PostDoc Researcher - Università del Piemonte Orientale
>         (Alessandria,
>         > Italy)
>         
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>         --
>          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>          Phone +39-0432-558216, fax +39-0432-558222
>         
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222