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<div class="ecxecxExternalClass ecxecxPlainTextMessageBody" id="ecxecxMsgContainer" style="text-indent: 0in !important; ">Dear Prof. Blaha,</div>I changed the version from wien0803 into wien0902, and obtained the same strange value. I believe<div style="text-indent: 0in !important; ">there is a little bug in qtl. It can be justified from the total d electrons variation and the change of</div><div style="text-indent: 0in !important; ">MMTOT before and after rotation.<br style="text-indent: 0in !important; "><div style="text-indent: 0in !important; ">By detailed investigation, i found that the DOS plot shows a good consistency with the rotation features,</div><div style="text-indent: 0in !important; ">where the orbital D-Z2 keeps the same as old one, orbitals D-X2Y2 and D-XY is exchanged. And i also</div><div style="text-indent: 0in !important; ">found that the qtl problem comes from the inappropriate fermi energy in spin-polarized calculatio!
n. Would</div><div style="text-indent: 0in !important; ">you please suggest me a method to get the right QTL value by the right fermi energy?</div><div style="text-indent: 0in !important; ">Thanks for your attention.</div><div style="text-indent: 0in !important; ">Best regards,</div><div style="text-indent: 0in !important; "><div style="text-indent: 0in !important; ">Xueli Wang <br style="text-indent: 0in !important; "><br style="text-indent: 0in !important; "></div></div></div><br><br><hr id="stopSpelling">From: wxlhust@msn.com<br>To: wien@zeus.theochem.tuwien.ac.at<br>Date: Thu, 22 Oct 2009 22:47:22 +0800<br>Subject: Re: [Wien] Local Rotation Problems<br><br>
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</style>Dear Prof. Blaha,<br>Thanks for your reply.<br>I did the spin-polarized and non-spin-polarized calculations with totally independent process<br>from initialization in different directories, and ran spin-up and dn separately. I am also sure<br>that i ran x lapw2 -up -qtl but not x lapw2 -qtl. I did try these for several examples but shows<br>the similar results.<br>Best regards,<br>Xueli Wang<br><br>> Date: Thu, 22 Oct 2009 15:04:21 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] Local Rotation Problems<br>> <br>> I don't know what you are doing wrong.<br>> <br>> There is "no difference" between a spin-polarized and non-spin-polarized ca!
lculation, except<br>> that the effort doubles (you have to do it for spin-up and dn separately and independently!!!)<br>> and the normalization changes from 2 to 1.<br>> <br>> Did you mix spin-polarized and non-spinpolarized calculations in ONE directory ???<br>> <br>> Are you sure you ran x lapw2 -up -qtl ??? It looks as if you ran x lapw2 -qtl<br>> which gived the different normalization.<br>> <br>> Anyway, I'd try the qtl program for this purpose.<br>> <br>> <br>> Xueli Wang schrieb:<br>> > Dear Dear Wien2k users and dear Prof. Blaha,<br>> > <br>> > I have tried to rotation x,y by 45 degree around the z axis for a transition metal ion in an octahedron according<br>> > to your direction in previous discussion:<br>> > 1. NSYM=1 with identity in the first operation;<br>> > 2. x kgen with full k-mesh;<br>> > 3. x lapw1 -up/dn;<br>> > 4. change Local Rotation Martrix;<br>> > 5. x !
lapw2 -qtl -up/dn.<br>> > <br>> > It is okey for every non
e spin polarized calculation or MMTOT=0, but problem happened as we execute the<br>> > sp calculation and even more problem for the none-zero MMTOT:<br>> > 1. It can only be succeed without parallel calculation, such as we could use!<br>> > x lapw1 -up/dn, x lapw2 -qtl -up/dn,<br>> > but not x lapw1 -up/dn -p, x lapw2 -qtl -up/dn -p;<br>> > 2. As we check the QTL results after rotation in sp calculation, we found that the quantities is about 2 times of<br>> > the "right" value;<br>> > 3. We think that the local rotation can not change the charge density of the compound, so the x,y rotated by<br>> > 45 degree will show an EXCHANGE in QTL between orbital dXY and dX2Y2, dZ2 should keep the SAME value<br>> > as before, and the charge density will projected to the new orbital direction of dXZ, dYZ. The results of MMTOT=0<br>> > coincide with what we analysis, but not for none-zero MMTOT.<br>> > I tried the same r!
otation in TiO2 for different MMTOT,<br>> > it shows the same problem. How could we explain this calculation? Is there any error in our rotation?<br>> > <br>> > Below is the QTL results for Ti atom in TiO2 before and after rotation in the two condition of MMTOT=0 and MMTOT=2,<br>> > the old local rotation matrix is <br>> > LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000<br>> > -0.7071068 0.7071068 0.0000000<br>> > 0.0000000 0.0000000 1.0000000<br>> > and the new one is <br>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>> > 0.0000000 1.0000000 0.0000000<br>> > 0.0000000 0.0000000 1.0000000<br>> > <br>> > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ<br>> > MMTOT=0<br>> > Before<br>> > QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9941 0.9980 0.1061 0.1543 0.0958 0.2!
028 0.0915<br>> > QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9
941 0.9980 0.1061 0.1543 0.0958 0.2028 0.0915<br>> > After<br>> > QTL001: 2.0813 5.9727 1.3008 0.0465 1.9883 1.9883 1.9961 0.2122 0.1916 0.3085 0.2943 0.2943<br>> > QTL001: 1.0407 2.9864 0.6504 0.0233 0.9942 0.9942 0.9981 0.1061 0.0958 0.1543 0.1472 0.1472<br>> > <br>> > MMTOT=2<br>> > Before<br>> > QTL001: 1.0394 2.9814 0.9011 0.0232 0.9924 0.9924 0.9966 0.1547 0.1968 0.2326 0.1751 0.1418<br>> > QTL001: 1.0380 2.9787 0.5225 0.0209 0.9909 0.9915 0.9964 0.0889 0.1270 0.0650 0.1733 0.0685<br>> > After<br>> > QTL001: 2.0768 5.9613 1.0590 0.0459 1.9842 1.9842 1.9928 0.1834 0.1348 0.2586 0.2411 0.2411<br>> > QTL001: 1.0383 2.9812 0.5307 0.0234 0.9923 0.9923 0.9967 0.0900 0.0683 0.1274 0.1225 0.1225<br>> > <br>> > Thank you in advance,<br>> > Xueli Wang<br>> > <br>> > <br>> > ------------------------------------------------------------------------<br>> > <br>> > ______!
_________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</div> </body>
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