Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed
because your k-mesh is too course. You could try increasing the number
of k-points to create a fine k-mesh (x kgen) followed by regenerating
case.energy[up/dn] (x lapw1 [-up/-dn])
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html]
before running BoltzTraP again (path-to-BoltzTrap/x_trans BoltzTraP
[-up/-dn]).
On 8/6/2014 12:26 AM, dp rai wrote:
Dear wienkusers
I am trying to calculate the transport properties of Fe2MnCrSi
compound. While executing BoltzTrap I encounter some error like "error
in factorization". May I kindly know how to solve this problem.
With regards
DP Rai
India
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