<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yiv2948976672"><div id="yui_3_16_0_ym19_1_1510517724230_2557"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1510517724230_2556"><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16554">Dear Prof. Alay/Peter/Marks/Stefaan or any expert user<br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16556"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16654">As you know molecule calculations take much time (I received your reply to my previous query) and as suggested by you all these molecules need some good HPC facility that I do not have.</div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16669"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16722">Therefore, to avoid the multiple heavy repetitive calculations or O2 molecule, I need some hints on rmt issue from atomic to crystalline structures.</div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16735"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16734"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16633" dir="ltr">As Prof. Marks and Alay said in my previous post [1, 2] that what whatever rmt I take for O2 molecule it should be same for all oxides means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr (Zr atom and Zr crystal, ZrO2).</div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_19951"><br></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_18650">Means the rmt must be same for all same elements for all components of the calculations. Is it?</div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_21188"><br></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_21218"><div dir="ltr" id="yui_3_16_0_ym19_1_1510517724230_2703">If the above statement remains true then I could not manage the same rmt for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2, BaO, and BaZrO3; and same hold for Zr. For example, for O2 I have 1.16 rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90 which is quite different from O2 [I am sending all structure in in your email as I am not able to send here].</div></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_21388"><br></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_21400"><div id="yui_3_16_0_ym19_1_1510517724230_2640">How should I fix this? Is it okay if I use rmt set manually?</div><div id="yui_3_16_0_ym19_1_1510517724230_2654"><br></div><div id="yui_3_16_0_ym19_1_1510517724230_2687">I am so confused and on limited resources, I am not able to start the calculation. Your help will be much helpful and will be appreciated.</div><div id="yui_3_16_0_ym19_1_1510517724230_2692"><br></div></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_18235"><br></div><div dir="ltr" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16825">[1] <a rel="nofollow" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16734.html" class="yiv2948976672enhancr2_3cb23e04-99aa-ad60-e4cc-8a64637cba33" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16824">Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX</a></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_18222"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16561" dir="ltr">[2] <a rel="nofollow" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html" id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_18227" class="yiv2948976672">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html</a><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_18312"><br></div><div id="yui_3_16_0_ym19_1_1510517724230_2824"><br></div><div id="yiv2948976672yui_3_16_0_ym19_1_1510502727911_16563"><div id="yui_3_16_0_ym19_1_1510517724230_2840">Thank you in advance,</div><div id="yui_3_16_0_ym19_1_1510517724230_2854"><br></div><div id="yui_3_16_0_ym19_1_1510517724230_2855">Chin Sabsu<br></div></div></div></div></div></div></body></html>