HSE + SOC calculations

Queries about input and output files, running specific calculations, etc.


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magnon963
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HSE + SOC calculations

#1 Post by magnon963 » 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
Last edited by magnon963 on Wed Jan 12, 2011 5:55 am, edited 1 time in total.

support_vasp
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Re: HSE + SOC calculations

#2 Post by support_vasp » Wed Sep 11, 2024 2:33 pm

Hi,

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