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
