[Pw_forum] scf calculation of isolated atom

[Lorenzo Paulatto]

In data 06 ottobre 2009 alle ore 11:34:33, udayagiri sai babu  
<udayagiri3 at gmail.com> ha scritto:
> I got an error saying *"strange occupations:number of electrons from
> occupations is wrong"*. I undestood like my occupation card is not  
> matching with my "nbnd" value but i could not correct it can somebody  
> give me some
> suggestion.

In QE versions 4.0.x and before the occupations you had to specify at most  
ten occupations per line, you input would work this way:

OCCUPATIONS
1  1 1 1  1  1 1 1 1 1
0 0 0
1  1 1 1  0  0 0 0 0 0
0 0 0

QE 4.1 and newer do not have this limitation.

best regards



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Lorenzo Paulatto
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