[Wien] error in factorization while executing BoltzTrap

Gavin Abo gsabo at crimson.ua.edu
Wed Aug 6 22:31:23 CEST 2014


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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