Did you do a bandstructure calculation (i.e., x lapw1 -band [-up/-dn])
just before doing the BoltzTraP calculation? I think that is why the
factorization error usually happens. However, you need to do the
BoltzTrap calculation directly after the scf calculation , which has no
'-band', (i.e., x lapw1 [-up/-dn]) as Prof. Blaha mentioned before [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html
].
On 1/25/2015 3:56 AM, Murugan Sundareswari wrote:
Hi Gavin
Thank you,
It helped and I am able to run Boltztrap, however I get factorization
error. Even as I attempt with the highest possible K points, same
error continues...
Could you advice....
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