I am trying to calculate the transport properties of an Fe2MnCrSi compound. While executing BoltzTrap, I encounter some error like "error in factorization". Kindly tell me how to solve this problem.
Hello All, I keep getting this error with larger K-points. Could someone explain what exactly they did?
I was also 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.
Hi all
Thank you for discussion it is really nice. I am working on MoS2 system for this in some model i have i have the following IBZKPT file so that corresponding EIGENVALUE file. But in this IBZKPT file nowhere kpoint is repeated and i am running scf calculation with ISPIN=1.
Can anyone help why i am getting factorization error with this files. here i have attached EIGEN value IBZKPT and hte.energy file
Thank you
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..
In my case, this error message was printed due to a wrong space group in the .struct file,
and it solved by defining the space group number extracted from vasp OUTCAR.
Hope it Help..
I tried to run ferromagnetic system with boltztrap. It's giving all the output files except .trace file with a stop error in factorization. There is no repetitive k-points so why this error is coming ? Can anyone exactly tell me what's the issue??
If you are a VASP user and struggling with this error, here is what worked for me. I utilized the automatically generated KPOINT by VASP, called IBZKPT, which was obtained from the SCF calculations and had the exact number of K-POINTS I required. This resolved the error and enabled me to run the BOLZTRAP calculation without any issues.
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