TS-vdW correction; turn off ts-vdW interaction between specific atoms
Posted: Thu Apr 24, 2014 1:49 pm
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
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