[Pw_forum] Pw_forum Digest, Vol 27, Issue 47

[Stefano de Gironcoli]

Dear Shaptrishi Sharma,
  I'm a bit confused...
  How many electrons your system has ? not 21 for sure since you have 66 
atoms... so why are you focusing on the 21 Hydrogen atoms ? If you 
forget about spin polarization and perform a simple non-magnetic 
calculation...does it converge?
  try to face one difficulty at a time...
  Have you checked that your structure is reasonable ? if some of your 
atoms end up to be unrealistically close to each other the 
diagonalization routine gets crazy but the calculation would be useless 
anyway. check your structure by xcrysden.

   stefano

Shaptrishi Sharma wrote:
> Hi Stefano,
>
> My nband value is 122 as my total number of atoms are 66 .of which 21 
> Hydrogen.And if I remove the option nelup and neldw, I got it as "too 
> many bands are not converged" thus I increased my vaccum, however it 
> still remains the same.
>
> Thanks
> S