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<div dir="ltr" data-setdir="false" style=""><b style=""><font size="3">sir <span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"> P.Blaha , wien2k user's </span></font></b></div><div dir="ltr" data-setdir="false" style=""><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><b><font size="3"><br></font></b></span></span></div><div dir="ltr" data-setdir="false" style=""><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><b><font size="3">for AFM calculation i creat a super cell containing 20 atoms : 4 atom : Cu , 4 atom : Mn , 4 atom : Zr , 8 atom : Se </font></b></span></span></div><div dir="ltr" data-setdir="false" style=""><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><b><font size="3"><br></font></b></span></span></div><div dir="ltr" data-setdir="false" style=""><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><b style=""><font size="3">i need to know configurations spins up and down of each atom for AFM type I ?? AFM type II ?? and AFM type II ??</font></b></span></div><div style="font-size: 13px;"><br></div>
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Le jeudi 23 janvier 2020 à 11:24:08 UTC+1, Peter Blaha <pblaha@theochem.tuwien.ac.at> a écrit :
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<div><div dir="ltr">You are absolutely right, WIEN2k uses the coordinate system given by the <br clear="none">local rotation matrix.<br clear="none"><br clear="none">If you read their PRL paper, you will find that they rotated the <br clear="none">coordinate system in such a way, that it fits approximately to the <br clear="none">distorted octahedra of O atoms around Cr. This is VERY different from <br clear="none">the coordinate system used in WIEN2k, which applies STRICT symmetry (and <br clear="none">not approximate one).<br clear="none"><br clear="none"> From their Fig.1 one can also see that their d-xz should look very <br clear="none">similar as a d-z2 orbital (plus some other admixtures), which agrees <br clear="none">with your observations.<br clear="none"><br clear="none">However, you can use the qtl program (instead of lapw2 -qtl) and <br clear="none">there is an input option which allows you to rotate the coordinate <br clear="none">system in any direction you like. The resulting QTLs (and PDOS) is then <br clear="none">in your chosen coordinate system.<br clear="none"><br clear="none">PS: If you choose your coordinate system properly, the 3 t2g and 2 eg <br clear="none">orbitals should be nicly separated.<br clear="none">In addition using x lapw2 -all emin emax you can create a density <br clear="none">from an energy range where one particular orbital dominates and plot the <br clear="none">resulting electron density to verify that the orbital really looks like <br clear="none">your expectations.<br clear="none"><br clear="none"><br clear="none">On 1/21/20 2:30 PM, Guoping Zhang wrote:<br clear="none">> PRL Vol. 80,<br clear="none">> 4305 (1998)<br clear="none">I have a short question on the density of states decomposition for<br clear="none">CrO2 with spin polarized calculation. It has rutile TiO2 structure,<br clear="none">but with a small distortion along the apex oxygen atom.<br clear="none"><br clear="none">According to the UG, "The m-decomposed DOS (e.g. pz , py , px ) is<br clear="none">given with respect to the local coordinate system", but when I plot<br clear="none">DOS of DZ2 for Cr (atom 1) and compare it with Fig. 4 of PRL Vol. 80,<br clear="none">4305 (1998), Dz2 looks more like their Dxy. Then I check the rotation<br clear="none">matrix of Cr atom (which is the same as in the Appendix of UG) to see<br clear="none">whether the decomposition is for the rotated atom, but the rotation is<br clear="none">45 degree rotation with respect to the $c$ axis, so there is no way<br clear="none">Dz2 could become Dxy.<br clear="none"><br clear="none">Therefore, I wonder whether WIEN2k uses a different local coordinate<br clear="none">from the above literature where the z axis is from the Cr at the body<br clear="none">center to the apex oxygen.<br clear="none"><br clear="none">I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use.<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> WIEN2k: <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><div class="yqt7656340413" id="yqtfd94331"><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"></div></div></div>
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