[Pw_forum] nelup and neldw in Qespresso

[Lorenzo Paulatto]

In data 10 settembre 2009 alle ore 15:12:46, Shaptrishi Sharma  
<sh.shapt at gmail.com> ha scritto:
> will be 21*1 - 21 electrons, thus the number of electrons are odd. Thus I
> shall need to mention nspin as well as nelup and neldw. Thus I mention
>   nspin = 2
>  nelup = 21
> neldw =21,

Dear Shaptrishi,
if you have 21 electrons in total you cannot put 21 up and 21 down; this  
would make 42 total. A sensible choice is 11 up and 10 down.

best regards

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