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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