[Wien] Convergence problem

[Peter Blaha]

The convergence should be better with a newer wien2k version.

And: maybe -cc 0.00001 is too ambitious ?
What can you get so far (grep :DIS case.scf)
and is your gap stable: grep :GAP case.scf ?

Am 06.12.2014 10:20, schrieb Qasim Mahmood:
>
> Dear F. Tran and P. Bala
>
> I am using charge criteria (runsp_lapw -cc 0.00001 -in1new 2 -i 200).
> The Wien2k 11 version I am using. So please any idea? we are doing
> calculations of transition metal doped aloys.
>
> Thank you
>
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> Mr.Qasim Mahmood
> /*
> */Ph.D Schollar, PU,Lahore,Pakistan/*
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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