HSE + SOC calculations
Posted: Wed Jan 12, 2011 5:55 am
Dear VASP users,
I have to do band-structure calcualtion with HSE+SOC. For HSE or SOC calculation I do simple DFT SCF calculation first, then in the 2nd step,
for HSE, I use WAVECAR of 1 step and redo the SCF calculation with HSE tags in the INCAR
for SOC, I use CHGCAR of 1 step and redo the SCF calculation with SOC tags in the INCAR
for HSE I use IALGO 53 or 58 as suggested in the manul.
for SOC I use IALGO =38 or 48
and in the 3 step, I do band-structure calcualtion. For Ge I could work out band-structure for HSE and for SOC but for HSE+SOC I am confused.
Now for HSE+SOC what would be the correct way of doing calculation?
with best regards,
PS
I have to do band-structure calcualtion with HSE+SOC. For HSE or SOC calculation I do simple DFT SCF calculation first, then in the 2nd step,
for HSE, I use WAVECAR of 1 step and redo the SCF calculation with HSE tags in the INCAR
for SOC, I use CHGCAR of 1 step and redo the SCF calculation with SOC tags in the INCAR
for HSE I use IALGO 53 or 58 as suggested in the manul.
for SOC I use IALGO =38 or 48
and in the 3 step, I do band-structure calcualtion. For Ge I could work out band-structure for HSE and for SOC but for HSE+SOC I am confused.
Now for HSE+SOC what would be the correct way of doing calculation?
with best regards,
PS