[Pw_forum] can someone help!

[Stefano de Gironcoli]

scandium is open shell. are you doing a spin polarized calculation?
I would remove symmetry (nosym=.true.) and  start from random wfc  with 
occupations defined from input.

stefano

george manyali wrote:
> hi everyone,
> am using quantum esspresso to calculate cohesive energy of 
> scandium.while running the scf calcations for a free atom i got the 
> following information from the output file"the calculation stopped 
> after 100 iteration,the scf has not converged"
> does any one know why scf calculation stops after 100 iterations even 
> though the system has not converged.how can the problem be solved?
>  
> Regards
> George Manyali
> Computational Physics group Chepkoilel campus,
> Moi university-Kenya
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