[Wien] IFFT-parameters and Ef in in1

[chin Sabsu]

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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