Hello, What I asked about IFFT parameters in that if they should be same in all cases then I have a problem now: I run ZrO2 (monoclinic) for optimization and getting "XCPOT3 - Error" at the beginning of the one middle scf step while I have used Gmax=24. I am sure if I use IFFt as 0 0 0 2 then this problem will be no more but then what about the IFFT parameter in Zr and O?
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