The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Good morning ("Buenos dias"),

We cannot catch what you are doing with ABINIT exactly,
without ***full*** input files...

Dear all, please try to follow the Netiquette.
http://www.abinit.org/community/?text=netiquette

Thanks ("gracias") in advance.
Masayoshi

On 2005/02/06, at 14:16, sanix@operamail.com wrote:

> Hello,
>
>  I'm running a serial calculation on a large system (252 atoms). When 
> I restart from a previous run wavefunction, the total energy is wrong 
> (in my case, the last energy in SCF was -6222.4476080544 and after 
> restart it is -5948.7260884049). I though that the problem was the 
> different occupation numbers used in a new run, but although they are 
> not exactly same as in the old run, I don't think this is just an 
> effect of slightly different occupation numbers. I wonder if anyone 
> have come across such a problem.
>
> Thanks in advance,
>  Alexander Tkatchenko
>  UAM-Iztapalapa
>  Mexico