[Wien] structure of oxygen molecule

[chin Sabsu]

Dear Sir

I want to run scf for oxygen molecule.
I found a contradiction in the literature about the structure of Oxygen so I am asking here for any comment.

In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box (results are matching with the experimental values in the published papers) while in one of the thread Prof. Peter suggested to create it in F cell with (a=b)<C.[1]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16458.html

[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html



Could you please tell me which one is better. It is to compute formation energy of a system and cohesive energy of Oxygen.
Another question is:  for one k-point calculation, should I use 1 in the "x kgen" or (0 0 0 >>>> it may be at Gamma). 

Kind regardsChin


   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171101/fe32d0a1/attachment.html>