[Wien] XCPOT3 - Error

chin Sabsu chinsabsu at yahoo.in
Tue Nov 14 01:15:31 CET 2017


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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