[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[Nicola Marzari]

dev sharma wrote:
> Dear SIr,
> 
>  I have tried both the option as suggested by you by changing degauss or 
> smearing but the problem is same. is the problem is because of the 
> spinel structure as it has two types of Co i.e Co2+ and Co3+  but we are 
> treating them same. We have given ntyp=2 in & system . so is the same 
> error is due to that fact ???? please help


Also, unlikely standard lda/gga will give you good results - lda+u
might help, but those are difficult cases, to be studied carefully.
And use 'm-v' smearing -).

			nicola
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