<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_1510572452846_34049">Thanks Sir for the nice explanation and introducing one more factor "IFFT". Sometimes we get XCOPT error and we set it 0 0 0 2. So I was doing wrong. If I was doing three compounds A, B, and C then let for A, and B everything was okay but for C the linear dependency failed then I set IFFT to 0 0 0 2 for system C only.</div><div id="yui_3_16_0_ym19_1_1510572452846_34048">Thanks for the information.</div><div id="yui_3_16_0_ym19_1_1510572452846_34047">Let me try to reproduce some results and then I will get back here if I face any difficulty.</div><div id="yui_3_16_0_ym19_1_1510572452846_34045"><br></div><div id="yui_3_16_0_ym19_1_1510572452846_34046">Sincerely,</div><div id="yui_3_16_0_ym19_1_1510572452846_34107">Chin<br> </div><div id="yui_3_16_0_ym19_1_1510572452846_33298"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Monday, 13 November 2017 11:00 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Thanks for the correction.<br clear="none"><br clear="none">With respect to your other questions:<br clear="none"><br clear="none">In order to save cpu time, I would do (at least for the more complicated <br clear="none">compounds, not necessarily for BaO, which is fast anyway) all <br clear="none">calculations with "standard RMTs" (volume optimization, optimization of <br clear="none">internal parameters, ...).<br clear="none">Only when I've found the minimum structure, I'd get the final total <br clear="none">energy for this minimum structure with a setup using RMT(O)=1.1 and <br clear="none">RKMAX=6.<br clear="none"><br clear="none">And of course, whenever you compare total energies of different phases, <br clear="none">structures, compounds, ... the computational parameters must be <br clear="none">"consistent". This means,<br clear="none">i) at the end all RMTs should be the same (so choose RMT(Zr) and RMT(Ba) <br clear="none">such, that they can be identical in all cases).<br clear="none">ii) use either "converged" (increase k-mesh until Etot is constant) or <br clear="none">at least "equivalent" k-meshes (a cell with 2 formulae units should use <br clear="none">eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).<br clear="none">iii) consistent RKmax (see faq)<br clear="none">iv) identical E-parameter settings, IFFT factors, GMAX, LVNS, ....<br clear="none"><br clear="none">Hope this is clear now.<br clear="none"><br clear="none">Am 13.11.2017 um 17:16 schrieb chin Sabsu:<br clear="none">> Thank you very much Sir for a very nice NOTE.<br clear="none">> <br clear="none">> I suggest one correction and two more queries:<br clear="none">> <br clear="none">> Correction: The RKmax 5.6 in the sentence "Then you should do atom A <br clear="none">> with RKmax=7/2.5*2.0=5.6" should be replaced by 7/2*2.5=8.75!!<br clear="none">> <br clear="none">> Query: 1. I could not understand what is the purpose of another <br clear="none">> calculation ( the last point of the NOTE: To have consistent total <br clear="none">> energies....... end also rerun"). Maybe you forgot to mention the use of <br clear="none">> another calculation at RKmax 6. Either this may be added to previous any <br clear="none">> calculation for energy correction or something else. Please make it more <br clear="none">> clear.<br clear="none">> <br clear="none">> Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a <br clear="none">> matter of stable phases of elements only (we may care for rmt of O in <br clear="none">> BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14 <br clear="none">> (after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.<br clear="none">> What I understood from the NOTE is: deal O2 separately with rmt 1.14 and <br clear="none">> RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, <br clear="none">> and ZrO2 and the same should hold true for Ba and Zr. Please need your <br clear="none">> comment.<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Forgive me if I am not putting the queries well. I will try to put in <br clear="none">> better if anyone does not understand above.<br clear="none">> <br clear="none">> <br clear="none">> On Monday, 13 November 2017 9:17 PM, Peter Blaha <br clear="none">> <<a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">> Please check the faq pages at www.wien2k.at/reg_user/faq.<br clear="none">> <br clear="none">> I've made a couple of modifications and there is a page for cohesive and<br clear="none">> formation energies.<br clear="none">> <br clear="none">> Any suggestions are welcome.<br clear="none">> <br clear="none">> Peter Blaha<br clear="none">> <br clear="none">> On 11/13/2017 11:50 AM, Peter Blaha wrote:<br clear="none">> > You must modify your O2 struct file.<br clear="none">> ><br clear="none">> > Make the 2 oxygens "equivalent", i.e. you should have only ONE<br clear="none">> > non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.<br clear="none">> ><br clear="none">> > This will produce inversion symmetry and all calculations will take less<br clear="none">> > time and memory !!!<br clear="none">> ><br clear="none">> > --------------------<br clear="none">> ><br clear="none">> > And yes: at the end you must check E-to for your compound (eg. BaO) at<br clear="none">> > the E-minimum (after Volume optimization) with an extra calculation<br clear="none">> > where you put the small O-spheres.<br clear="none">> ><br clear="none">> > --------------------<br clear="none">> ><br clear="none">> > And you must use "equivalent RKmax" values for different compounds<br clear="none">> > (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and<br clear="none">> > O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic<br clear="none">> > Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 !!!!<br clear="none">> ><br clear="none">> > I'm preparing a faq page on this topic, which should come up on<br clear="none">> > www.wien2k.at in a few hours.<br clear="none">> ><br clear="none">> ><br clear="none">> > On 11/12/2017 09:11 PM, chin Sabsu wrote:<br clear="none">> >> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user<br clear="none">> >><br clear="none">> >> As you know molecule calculations take much time (I received your reply<br clear="none">> >> to my previous query) and as suggested by you all these molecules need<br clear="none">> >> some good HPC facility that I do not have.<br clear="none">> >><br clear="none">> >> Therefore, to avoid the multiple heavy repetitive calculations or O2<br clear="none">> >> molecule, I need some hints on rmt issue from atomic to crystalline<br clear="none">> >> structures.<br clear="none">> >><br clear="none">> >><br clear="none">> >> As Prof. Marks and Alay said in my previous post [1, 2] that what<br clear="none">> >> whatever rmt I take for O2 molecule it should be same for all oxides<br clear="none">> >> means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and<br clear="none">> >> this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr<br clear="none">> >> (Zr atom and Zr crystal, ZrO2).<br clear="none">> >><br clear="none">> >> Means the rmt must be same for all same elements for all components of<br clear="none">> >> the calculations. Is it?<br clear="none">> >><br clear="none">> >> If the above statement remains true then I could not manage the same rmt<br clear="none">> >> for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,<br clear="none">> >> BaO, and BaZrO3; and same hold for Zr. For example, for O2 I have 1.16<br clear="none">> >> rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90 which is quite different<br clear="none">> >> from O2 [I am sending all structure in in your email as I am not able to<br clear="none">> >> send here].<br clear="none">> >><br clear="none">> >> How should I fix this? Is it okay if I use rmt set manually?<br clear="none">> >><br clear="none">> >> I am so confused and on limited resources, I am not able to start the<br clear="none">> >> calculation. Your help will be much helpful and will be appreciated.<br clear="none">> >><br clear="none">> >><br clear="none">> >> [1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX<br clear="none">> >> <br clear="none">> <<a shape="rect" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16734.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16734.html</a>><br clear="none">> >><br clear="none">> >><br clear="none">> >> [2]<br clear="none">> >> <br clear="none">> <a shape="rect" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html</a><br clear="none">> >><br clear="none">> >><br clear="none">> >><br clear="none">> >> Thank you in advance,<br clear="none">> >><br clear="none">> >> Chin Sabsu<br clear="none">> >><br clear="none">> >><br clear="none">> >> _______________________________________________<br clear="none">> >> Wien mailing list<br clear="none">> >> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> >> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> >> SEARCH the MAILING-LIST at:<br clear="none">> >> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> >><br clear="none">> ><br clear="none">> <br clear="none">> -- <br clear="none">> <br clear="none">> P.Blaha<br clear="none">> --------------------------------------------------------------------------<br clear="none">> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">> Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>> <br clear="none">> WIEN2k: <a shape="rect" href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at </a><<a shape="rect" href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at/</a>><br clear="none">> WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at/TC_Blaha" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br clear="none">> --------------------------------------------------------------------------<br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. 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