[Pw_forum] nmix

[Paolo Giannozzi]

Hi

> [...] when you try to increase nmix pw stops with the error "Wrong nmix"
> because nmix is hardwired to be not greater than 4 in the program.
> Specifically in the file readin.F90 there is the following line:
>
>   if (nmix.le.0 .or. nmix.gt.4)&
>        &      call error('readin','Wrong nmix',1)
>
> This seems to be a bug (?)

you can remove this test. Then you have to increase the
value of parameter "maxter" in mix_pot.F90, otherwise the
program will stop there complaining that "n_iter is too big"!!!

In the forthcoming new release of PWscf, there is a different
mixing mechanism that is much better than the previous one,
at least in the cases I tried.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
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