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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