Dear RG user,
Greetings,
I am working in 2D materials and new to the use of VASP software.
For my studies i want to use OptB86b-vdw functional along with SOC. But, when i am using this functional + SOC, in my vasp output file, i am not able to find neither "Total vdW correction in eV" nor vdw_kernel.dat file is read during the calculation. But the keywords related to OptB86b-vdw
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
LUSE_VDW = .TRUE.
AGGAC = 0.0000
are read during the vasp calculations.
But when i am using this functional without SOC, i am able to find both of them in my output file.
Please help me to resolve this problem.
Many thanks for help.
with best regards,
Sitansh
Hi, I also did the same calculations, and the same results reached. So i think it's not reasonable using optB86b-vdw functional along with SOC,becuase optB86b-vdw is a vdw interaction correction to standard DFT, an SOC is another correction to standard DFT. it can work using anyone of them,but it cannot woking mixing them.
But I'm not sure.
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