[Wien] Nw SCF cycle require for Thermoelectric property using BoltzTrap

[Gavin Abo]

No, you do not need to do the full scf.  Either one cycle run(sp)_lapw 
-i 1 ... or running "x lapw1" after the change with "x kgen" should 
suffice as mentioned before:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html


Also, I suggest searching the BoltzTraP2 google group:


https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/


I forget, but BoltzTraP2 I think has a -m or bins option that may 
achieve the same thing.


On 1/5/2019 7:24 AM, AJAY SINGH VERMA wrote:
> Dear sir,
>
> If i want to calculate thermoelectric property using boltzTrap then 
> large K mesh is required(as per the user guide of BoltzTrap). Sir i 
> want to ask is it necessary to redo the complete SCF cycle again with 
> large k mesh?
> If no , then what procedure i have to follow for this calculations.
>
> Thanks
> Ajay Singh Verma
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