[Wien] Dense mesh calculation

[pluto]

Dear All, dear Prof. Blaha,

I used SUPWF in case.in1c to limit the size of output files.

Then I used:

x lapw1 -band -up -p -c
x lapw1 -band -dn -p -c
x lapwso -up -p -c

There are no errors, but lapwso does not seem to calculate eigenvalues.

I use 4 parallel cores, so I have 4 output files. Output files without 
SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, same 
for dn).  But SOC output files (outputso_1 to 4) do not contain any 
eigenvalues, and I don't see any other output files.

Am I doing something wrong? Manual in Table 4.3 says that lapwso needs 
vector files, which are of course missing here. Is there a way out?

Also, is there a way to automatically "glue" output files to have just 
one large output file?

Best,
Lukasz




On 6/1/2018 3:39 PM, Peter Blaha wrote:
>> 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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> 

-- 
Dr. Lukasz Plucinski