Hello everyone,
using BoltzTrap with Quantum espresso. I done with test calculations for Si but when Iam was the calculations for Fe then while executing the Boltztrap its giving an error saying error in factorization.
I think many off us can face this error. But finally I solved this problem. So those need help they can check.
Thanks,
Abhinav Nag
Finally I got the answer by working on it.
I was facing error but now Iam able to solve it.
The solution is in case.energy file there is repitition of k-points. May be due to the spin case the k points are repeating themself to up and down case.
For example: in my case I was getting 144 kpoints and first and 73 kpoint was same, means both was 0.0 0.0 0.0 but the energy for both is different . Means after 72 k point the others upto are the case o down spin and first 72 are for up spin case.
So I deleted last 72 points and first run it these and then i generate another folder and save last 72 k points in fe.energy and then run the code.
And now its working.
see the attachments:
feorgnal.energy is the actual file with which I was getting error : error in factorization, for clarification i renamed it feorgnal.energy.
and the other two files named fe.energy is different , one contains first 72 kpoints and other contains last 72 points.
if anyone still getting this error. They can message me.
I tried to calculate the properties of Bi2Te3, the sample of BoltzTraP by VASP+BoltzTraP, and met this error. In the case.outputtrans, it shows that inf = 1. Does It mean there is 1 k point with error or repitition? How can I find this error point in 3000 kpoints. I tried but failed... Do you have any idea about this?
Thanks a lot!
Jian
I am also getting the same error. In my IBZKPT also there is no such repitition of k-points, each k point is unique as I am running scf calculation with ISPIN=1. But still getting this error. I think there is some problem with the BolzTrap code. May be this is a bug..
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