<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_1510607613233_3236" dir="ltr">Dear Sir,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3449"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3450">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?<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3643"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3567">My question is: As you told that IFFT parameters should be same for all cases. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3573"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3574">For BaZrO3 I have:<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3451"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3587">54 54 54 1.00 <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_6221"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_6222">For BaO, I have <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3642">45 45 45 2.00</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3637"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3636">What value should I take so that these become equal?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_4881"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_6135">In vacancy defect case IFFT may increase.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_6141"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_6156">Gmax: maybe we may need even larger Gmax ~22-24 (have a done a test for defect and XCOPT3 error occurred)!<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3635"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510607613233_3634"><br></div></div></body></html>