<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1510618995832_1976">Hello,</div><div id="yui_3_16_0_ym19_1_1510618995832_2565"><br></div><div id="yui_3_16_0_ym19_1_1510618995832_2410">What I asked about IFFT parameters in that if they should be same in all cases then I have a problem now:</div><div id="yui_3_16_0_ym19_1_1510618995832_2464"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510618995832_2511">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?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510618995832_2516"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510618995832_2521"> <br></div></div></body></html>