[Wien] Boltztrap query

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Tue Feb 7 15:31:18 CET 2017


Dear Users,

I have a regular conversed scf. But to run a Boltztrap, we need case.energy
at higher k-mesh.

I do not know when/how one should run it for a denser mesh.

I have two queries here:

Que. 1. How to run scf for a denser k-mesh?

As per my understanding one has to run

A. run a regular scf
B. does save_lapw -d case affect out further calculation or not?)
C. x kgen
15000
D. x lapw1 -up -orb (for DFT+U)

and take case.energy and case.scf from here?

Que.2

If I run "x lapw1 -up -orb" then :FER gets change in case.scf file.

Should I choose this :FER of from the previous conversed scf? Because for
bandstructure calculation we select :FER from a regular conversed scf.
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