[Wien] Dense mesh calculation

Lukasz Plucinski pluto at physics.ucdavis.edu
Fri Jun 1 13:13:51 CEST 2018


Dear Prof. Blaha, dear All,

Thank you for your answer.

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?

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?

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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: 
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



More information about the Wien mailing list