[Pw_forum] Fwd: Error in final scf calculation using vc-relax

[Malte Sachs]

Dear Paolo,

thank you very much for your fast reply. Your patch works fine!

Best regards,
Malte

Am 30.10.2017 um 17:38 schrieb Paolo Giannozzi:
> On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs 
> <malte.sachs at chemie.uni-marburg.de 
> <mailto:malte.sachs at chemie.uni-marburg.de>> wrote:
>
>     [...] in version 6.1/6.2 I get:
>
>     / Starting magnetic structure//
>     //     atomic species   magnetization//
>     //        U              NaN/
>
> Uranium is poisonous for people, Sodium Nitride for computer codes
>
>     [...] the structure doesn't contain Uranium atoms
>
>
> Maybe I know what is happening and why: try first to run the same 
> input without U (that is: ntyp=1, no line with U PP). If it works, 
> apply the following patch, try again with U. A change done just before 
> v.6.1 wasn't checking for a case like yours (no atoms of a given type)
>
> Index: PW/src/move_ions.f90
> ===================================================================
> --- PW/src/move_ions.f90    (revision 13970)
> +++ PW/src/move_ions.f90    (working copy)
> @@ -474,9 +474,11 @@
>             END IF
>          END IF
>       END DO
> -     starting_magnetization(i) = starting_magnetization(i) / REAL(nt)
> -     angle1(i) = angle1(i) / REAL(nt)
> -     angle2(i) = angle2(i) / REAL(nt)
> +     IF ( nt > 0 ) THEN
> +        starting_magnetization(i) = starting_magnetization(i) / DBLE(nt)
> +        angle1(i) = angle1(i) / DBLE(nt)
> +        angle2(i) = angle2(i) / DBLE(nt)
> +     END IF
>    END DO
>    DEALLOCATE ( r_loc, m_loc )
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
http://www.uni-marburg.de/fb15/ag-kraus/

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