[Pw_forum] rho mixing problem with PAW

[Stefano de Gironcoli]

Natalie Holzwarth suggestion in these situations is to comment out line 600

! IF (okpaw) rho_ddot = rho_ddot + paw_ddot(rho1%bec, rho2%bec)

I dont particularly like it because that error should not occur and i 
believe it signals some underlying problem with the pseudopotential but 
she says this works for her.

stefano



On 10/10/2012 04:37 PM, Paolo Giannozzi wrote:
> On Oct 9, 2012, at 14:31 , Giuseppe Mattioli wrote:
>
>>        Error in routine mix_rho (1):
>>        negative dr2
> this is something that occasionally happens with PAW, for unclear
> reasons. "dr2" is a quantity that should always be positive, but with
> PAW sometimes it isn't. Try this: in PW/src/scf_mod.f90, replace line
> 600
>     IF (okpaw)         rho_ddot = rho_ddot + paw_ddot(rho1%bec, rho2%bec)
> with
>     IF (okpaw)         rho_ddot = rho_ddot + ABS ( paw_ddot(rho1%bec,
> rho2%bec) )
> No warranty ...
>
> P.
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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