[Pw_forum] a question

[degironc]

Dear Jess,
   thank you for sending me the input/output files. The structure of the 
two calculations should indeed be equivalent , however the number of 
band are different and in particular the second input has many less 
bands than the first one so that the occupations of the highest computed 
bands in the output have not yet vanished has they should for a 
metallic  calculation.
   Try to repeat the calculation with the same number of bands as the 
first one and let me know.
   stefano

Jess Kondor wrote:
> Dear Stefano,
>
>  Yes, sure, I used relaxed atomic positions as well. I attach my 
> input/output files (1 - x and y are periodic, 2 - x->z; z-> x). 
> Pseudos are attached as well. I send it to you directly due to their 
> big size (sorry!).
>
>  jess
>
> On 6/15/07, *degironc* <degironc at sissa.it <mailto:degironc at sissa.it>> 
> wrote:
>
>     ... and (relaxed) atomic positions as well...  sorry if it is a
>     trivial
>     suggestion.
>     Could you post your two input files, if they are  not too large ?
>     stefano
>     -
>     Stefano de Gironcoli, SISSA & DEMOCRITOS
>
>     Jess Kondor wrote:
>     >
>     >     and for k-points as well if you want to find the same results
>     >
>     >
>     > Yes, I did it too (forgot to mention). 12 12 1  1 1 0 -> (1 12
>     12  0 1 1).
>     >
>     > jess
>     > --
>     > =====================================
>     > Jess Kondor
>     >
>     > PICYT, Av. Venustiano Carranza 2425-A,
>     > San Luis Potosí 78210, México
>     >
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> -- 
> =====================================
> Jess Kondor
>
> PICYT, Av. Venustiano Carranza 2425-A,
> San Luis Potosí 78210, México
> =====================================