[Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

Xudong Huai xhuai at g.clemson.edu
Tue Sep 6 18:06:18 CEST 2022


Dear WIEN2k users,

I am running a PBE+SP+SOC calculation on MnSi.
The OS is Rocky Linux 8.6. WIEN2k was compiled with intel-oneapi-compilers
2022.1.0, the MPI version is intel-oneapi-mpi 2021.6.0, the math libraries
are intel-oneapi-mkl 2022.1.0, fftw is 3.3.10.
I want to get the spin-polarized band structures.
There is no error or abnormal running of the calculation, but the result
shows identical band structures for spin-up and spin-down (while the
density of states plots are different).
Is this a common problem? And how should we fix it?

Looking forward to your reply in this regard.
Xudong Huai
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