Questions about the tag ISYM in calculation including SOC
Posted: Sun Apr 03, 2011 3:24 am
Why do we must set ISYM=0 in VASP when we take spin orbital coupling into account?
In my mind, SOC don't break the inversion symmetry and therefore why can't we employ the other symmetry(douple group) to reduce the calculation?
Is it because the SYMMETRY defined in VASP only determinded by POSCAR?
If we set ISYM=2 and LSORBIT=.T., what is the effect on the results?
Any suggestion and comment are welcome. Thanks a lot.
<span class='smallblacktext'>[ Edited ]</span>
In my mind, SOC don't break the inversion symmetry and therefore why can't we employ the other symmetry(douple group) to reduce the calculation?
Is it because the SYMMETRY defined in VASP only determinded by POSCAR?
If we set ISYM=2 and LSORBIT=.T., what is the effect on the results?
Any suggestion and comment are welcome. Thanks a lot.
<span class='smallblacktext'>[ Edited ]</span>