[Wannier] How to set projection block in .win file

[Julen Ibanez Azpiroz]

Dear Li-Chang,

The number of projections you choose must be in accordance with the number
of Wannier functions you consider. In your example, you have chosen 4
orbitals for B (one s and three p) and 6 orbitals for Ca (one s and 5 d),
so totally I think you have chosen 10 orbitals. If you get the error
message 'too much defined projections', surely you have chosen less Wannier
functions than 10 (what is your value for input parameters num_wann or
num_bands)?

Hope this helps, best regards,

Julen


On Wed, Apr 24, 2013 at 5:26 AM, 尹利长 <lcyin at imr.ac.cn> wrote:

> Dear colleague,
>
> I am a beginner of wannier90 code.
> I want to know, are there any thumb of rules to set the projection block
> in .win file for a specific system?
> Let us say CaB6. I set "random" for this system, it seems the calculation
> is very huge. Then, I set
>
> B: l=0; l=1;
> Ca: l=0; l=2;
> Then wannier90 output file says, too much defined projections.
> How to set the projection block, by which we can quickly get the MLWF
> results.
> Gratitude for any suggestion.
>
>
>
>
> --
> ========================================
> Li-Chang Yin,  Ph.D.
> ------------------
> Advanced Carbon Division
> Shenyang Materials Science National Laboratory
> Institute of Metal Research
> Chinese Academy of Sciences
> 72 Wenhua Road,Shenyang 110016, China
>
> +86-24-83978238 (office)
> +86-13889378291 (mobile)
> +86-24-23891320 (FAX)
> E-mail:     lcyin at imr.ac.cn
> ========================================
>
>
>
>
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