Hello,
Allow me to ask several questions regarding TS-vdW correction in VASP.
1) Is there an option to turn off TS-vdW interaction only between specific atoms in the structure, and to include them for all the rest?
2) What is the flag: LVDW_SAMETYPE?
3) What is the flag: LVDW_ONECELL?
4) What is the difference between IVDW 2 or 20?
Kind regards,
Ido
TS-vdW correction; turn off ts-vdW interaction between specific atoms
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ido
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TS-vdW correction; turn off ts-vdW interaction between specific atoms
Last edited by ido on Thu Apr 24, 2014 1:49 pm, edited 1 time in total.
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qzhang62
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TS-vdW correction; turn off ts-vdW interaction between specific atoms
This is the question I also want to ask, what is the difference between 2 and 20. Someone please help.
Last edited by qzhang62 on Fri Jun 20, 2014 2:26 am, edited 1 time in total.
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stephan
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TS-vdW correction; turn off ts-vdW interaction between specific atoms
As far as I know, two alternative inputs, same effect
Last edited by stephan on Mon Jun 23, 2014 3:01 pm, edited 1 time in total.