[Wien] IFFT-parameters and Ef in in1

[Peter Blaha]

Start over again in fresh directories. You must have done something very 
wrong. I don't quite understand how you get "1.0" and "2.0" into your 
case.in0 files ???

With IFFT parameters I meant: either leave IFFT-parameters at the 
default, which means a factor of 2 at the end (except you have H).

Or you change in ALL cases to 0 0 0 and again a consistent IFFTfactor of 
2 (or 4).

What means "same RMT" ???

In a bulk material EF is usually ALWAYS positive and one NEVER plays the 
trick for the FIRST iteration to set EF to -0.5 in case.in1. This is 
meant ONLY for atoms and molecules in big boxes.

XCPOT errors usually don't have anything to do with GMAX ???

Don't play around too much with the parameters.



On 11/13/2017 10:18 PM, chin Sabsu wrote:
> Dear Sir,
>
> If I run BazRO3 and BaO with default rmt then I do not see any warning
> but when I use the same rmt for Ba and O in BaO (equal to BarO3) then I
> observed QTL-B error which is removed by setting Ef=-0.5 as per your
> suggestion.  is it okay?
>
> My question is: As you told that IFFT parameters should be same for all
> cases.
>
> For BaZrO3 I have:
>
> 54   54   54    1.00
>
> For BaO, I have
> 45   45   45    2.00
>
> What value should I take so that these become equal?
>
> In vacancy defect case IFFT may increase.
>
> Gmax: maybe we may need even larger Gmax ~22-24 (have a done a test for
> defect and XCOPT3 error occurred)!
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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