Hi,
I am implementing the BoltzTraP (boltztrap-1.2.5 version) code on VASP, I got the outputs without error for the case without spin orbit coupling (SOC). But, an error 'STOP error in factorization' is found when I performed the calculations with SOC. I found through forums/online that the repetition of k-points is one of the error sources but I did not find such repetition in k-points in my EIGENVAL/PbTe.energyso. I used the flag -so also as mentioned in BoltzTraP guide. But the error is still there.
And when I saw the weights/energy of the k-points, I found some of the k-points were having identical weights/energy. Do I need to delete (one of two) such equivalent k-points from EIGENVAL/PbTe.energyso before implementing on BoltzTraP? Or What could be the solution?
Any suggestions/help would be highly appreciated!!
(For more info: As a sample, I have also attached the EIGENVAL/PbTe.energyso files (obtained using 4*4*4 k-points) here, where 3-pairs of the k-points are equivalent on the basis of their weights/energy.)
Hello,
The problem is mainly due to k-point generated by vasp and it wrongly converted by the script. You should use gamma centered k-point in KPOINTS file. If still the problems exist, you need to create k-point file by other DFT packages or modify the script.
Best Regards,
Hi Enamul,
Thank you for your response. I am using the Gamma centered k-points I think as it is
4x4x4
0
G
4 4 4
0 0 0
Could it be due to the equivalent k-points related by the symmetry? When I checked the BoltzTraP code by removing the equivalent k-points in EIGENVAL/PbTe.energyso as in above file, I got BoltzTraP working without any error and gave the outputs. All are highly appreciated to share their knowledge.
Yes it is, because SOC change the symmetry (k-point) which is not properly coded in the script (boltztrap for vasp script). You need to modify the script to account this!
Best Regards!
Thank you Enamul for your response. I just want to confirm that, isn't it I need to remove such equivalent k-points from the EIGENVAL or .energyso file?
Best,
Abhiyan Pandit
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