[Wien] Is the valure of cohesive energy correct for VSi2?

[georg@chem.au.dk]

Hi

Well, that depends whether it is pr atom pr unit cell or whatever. Some typical
values for small systems can be found in PRB, 57, p2134.

One thing that you should be aware of is that the method for calculating atomic
energies that is in the FAQ requries very large matrix sizes.
If you do an atom with Rkmax=9 and Rmt=2 in a 30x30x30 FCC unit cell it
corresponds to an matrix size larger than 10000 (which requires at least 1Gb
memory). Is your NMATMAX correctly set for this? Otherwise it will have been
reduced. Watch out for warnings in the scf file.

 Best wishes 
   well-beloved Georg

Quoting Colin <wien2kemail at gmail.com>:

> Hi, well-beloved Prof. Blaha and wien2k users,
>       The cohesive energy of VSi2 I calculated is -4.077255 Ry. Is the value
> of cohesive energy normal? Thank you very much for your any advice.
>        Best regards.
> 
>                                                              Yours
> sincerely,
> 
>                                                              Jian
> Zhu
> 
> -- 
> Scoool of Materials Science and Engineering
> Central South University
> Jian Zhu
> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm