Dear All,
Could you please tell what is the standard procedure to carry out calculations using HSE with spin-orbit interaction turned on? Should we just carry out an HSE calculation, then read CHGCAR and do a calculation with spin-orbit turned on?
Thanks.
HSE and spin-orbit interaction
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user
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HSE and spin-orbit interaction
Last edited by user on Fri Jun 26, 2009 10:16 pm, edited 1 time in total.
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HJ.Kim
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HSE and spin-orbit interaction
In my case,
I do PBE+SOC with relaxation of ionic positions, then get CONTCAR.
Copy CONTCAR to POSCAR in a new directory, and turn on HSE related tags in INCAR,
This is my HSE+SOC starting stage.
How about other guys?
I do PBE+SOC with relaxation of ionic positions, then get CONTCAR.
Copy CONTCAR to POSCAR in a new directory, and turn on HSE related tags in INCAR,
This is my HSE+SOC starting stage.
How about other guys?
Last edited by HJ.Kim on Sat Jul 20, 2013 4:32 pm, edited 1 time in total.