[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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