Hi,
I am trying to run a SCAN functional calculation in vasp. I have run the DFT for GGA+U in VASP before. So I was wondering what I need to deduct and add to my GGA+ U INCAR file to prepare it for SCAN.
Thanks
Since you want to use a METAGGA functional, you must first make sure your POTCAR file includes all the relevant information for such calculations. You can check this by searching for the following line in the POTCAR (assuming PAW implementation): kinetic energy density (partial)
If the POTCAR has no issues, you then need to add the following lines to your INCAR:
METAGGA = SCAN
ALGO = ALL
LASPH =. TRUE.
LDIAG = .FALSE.
Finally you may (or may not) want to remove the commands related to GGA+U, as this functional can supposedly treat electron correlation effects much better than the standard GGA functionals.
Since you want to use a METAGGA functional, you must first make sure your POTCAR file includes all the relevant information for such calculations. You can check this by searching for the following line in the POTCAR (assuming PAW implementation): kinetic energy density (partial)
If the POTCAR has no issues, you then need to add the following lines to your INCAR:
METAGGA = SCAN
ALGO = ALL
LASPH =. TRUE.
LDIAG = .FALSE.
Finally you may (or may not) want to remove the commands related to GGA+U, as this functional can supposedly treat electron correlation effects much better than the standard GGA functionals.
Hi all,
I got the answer of my question.
if you already run your DFT+U calculation in vasp, then just adding the "METAGGA = SCAN, LASPH = .TRUE. , LMIXTAU=.FALSE." tag at the INCAR file will give you result for SCAN+U calculation while deleting the terms related to U ( LDAU, LDAUU, LDAUJ, LDAUL, LMAXMIX, LDAUTYPE, LDAUPRINT) and running will give you result for SCAN functional.
Below is a paper link for the details.
Article Evaluating transition metal oxides within DFT-SCAN and SCAN ...
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