[Pw_forum] Order of Total Energy in SCF calculations

[Tone Kokalj]

On Fri, 2013-12-20 at 16:07 -0500, Manu Hegde wrote:
> Thanks for your kind reply. Yeah I repeated this time by double
> checking my crystal coordinates with both VESTA and XRYSDYNE. 

In case of overlapping atoms (see Paolo's hint) you will not see them
with xcrysden if they are that close to each other, because xcrysden
will remove "duplicates", but it will prints a warning on the terminal.
Check for the "WARNING: Atom X and atom Y overlap !!!" messages. 

Regards, 

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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