HSE + spin orbit coupling
Posted: Wed Aug 03, 2022 10:15 pm
Hello,
I am trying to carry out spin orbit coupling calculations with HSE. I generate the WAVECAR and CHGCAR from a collinear run, and then follow the guidelines given in https://www.vasp.at/wiki/index.php/LSORBIT to run the non-collinear calculation. However, my job fails with the error
ERROR: while reading WAVECAR, plane wave coefficients changed 30310
15155
I was wondering why this error occurs and how to correct it? I use ISYM = 0 for both the collinear and non-collinear runs. I am running only on one k-point (gamma).
Any guidance would be greatly appreciated. Thank you!
I am trying to carry out spin orbit coupling calculations with HSE. I generate the WAVECAR and CHGCAR from a collinear run, and then follow the guidelines given in https://www.vasp.at/wiki/index.php/LSORBIT to run the non-collinear calculation. However, my job fails with the error
ERROR: while reading WAVECAR, plane wave coefficients changed 30310
15155
I was wondering why this error occurs and how to correct it? I use ISYM = 0 for both the collinear and non-collinear runs. I am running only on one k-point (gamma).
Any guidance would be greatly appreciated. Thank you!