- 原始邮件 -
发件人: apost...@uni-osnabrueck.de
发送时间: 2010年4月26日 6:33
收件人: siesta-l@uam.es
主题: Re:Re: [SIESTA-L] binding energy of SiC dimer
> Dear Andrei,
>
>> However, the essence of my previous message:
>> you do not calculate any SINGLE atom,
>> you always keep TWO atoms in the unit cell,
>
Dear all,
I would like to do some calculations using the LYP functional.
Since I have to use the same xc functional for the generation of the
pseudopotential I was wondering what is the keyword for the atom program.
best regards,
jacky even
