[Wien] Dense mesh calculation

[Peter Blaha]

> It seems that case.energy files (energyup/dn, energysoup) are not 
> printed when using SUPWF option. Is that correct? Do I need to read 
> eigenvalues from case.output files?

Yes.

> 
> I have another question:
> Can I limit the energy range when calculating bands for dense k-point 
> mesh (e.g. only get eigenvalues near the Fermi level)? Will it increase 
> the speed per k-point?

Try it out for a few k-points. There is a substantial difference when 
using all eigenvalues against the commonly used 10-20 percent, but the 
improvement is probably small when reducing it "a bit". Definitely, some 
steps in the diagonalization are independent on the number of eigenvalues.



> Regards,
> Lukasz
> 
> 
> 
> On 5/15/2018 10:55 AM, Peter Blaha wrote:
>> You can avoid the vector file by an option in case.in1. See UG
>>
>> On 05/15/2018 09:58 AM, Lukasz Plucinski wrote:
>>> Dear All,
>>>
>>> Could you let me know how to avoid saving huge vector files during 
>>> dense mesh calculations? I am trying to do this for 
>>> spin-polarized+SOC calculations. Perhaps someone could share a script 
>>> that would only save eigenvalues?
>>>
>>> Best,
>>> Lukasz
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> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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