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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Yes, everything is right, but the answer is wrong.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>However, I try to use x lapwdm to create the new density matrix, the answer is different with the former density matrix which calculate by x lapw2. And the new trace of density matrix is agree with the partial charges sphere d orbital. ( equal to 4.24).</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Do you know why the results are different from x lapwdm and x lapw2? Cause usually we don’t run the x lapwdm, we just use runsp_lapw to do the calculation and the result of case.scf is from case.dmatup using x lapw2, which is totally wrong. So I want to know the reason.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Looking forward to your reply.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards,</p><p class=MsoNormal>Jasmine.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>--------------------------------------------case.dmatup by using ‘x lapwdm’------------------------------------------------</p><p class=MsoNormal> 1 atom density matrix</p><p class=MsoNormal> 2 -0.000000 -0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</p><p class=MsoNormal><span style='color:red'> 8.434407350603E-01 </span>-5.421011859548E-20 -5.767192279293E-13 2.115942936830E-10</p><p class=MsoNormal> 4.595643053517E-02 -5.186184711430E-12 2.124411757620E-12 2.386160098194E-10</p><p class=MsoNormal> -3.820409375453E-02 1.467943531265E-11</p><p class=MsoNormal> -5.766775945659E-13 -2.<span style='color:black'>115942936830E-10 </span><span style='color:red'>8.420614513118E-01 </span>4.417621069238E-28</p><p class=MsoNormal> -2.035371871045E-12 -5.005882217579E-10 -4.558281203922E-02 -1.478855820594E-12</p><p class=MsoNormal> -2.124425635408E-12 -2.386159958874E-10</p><p class=MsoNormal> 4.595643053517E-02 5.186184711430E-12 -2.035427382197E-12 5.005882217579E-10</p><p class=MsoNormal><span style='color:red'> 8.704389870434E-01 </span>1.458114115773E-26 2.035427382197E-12 5.005882217579E-10</p><p class=MsoNormal> 4.595643053517E-02 -5.186184711430E-12</p><p class=MsoNormal> 2.124439513196E-12 -2.386159958874E-10 -4.558281203922E-02 1.478855820594E-12</p><p class=MsoNormal> 2.035371871045E-12 -5.<span style='color:black'>005882217579E-10 </span><span style='color:red'>8.420614513118E-01 </span>-8.456588903969E-28</p><p class=MsoNormal> 5.766359612025E-13 -2.115942936830E-10</p><p class=MsoNormal> -3.820409375453E-02 -1.467943531265E-11 -2.124397879832E-12 2.386160098194E-10</p><p class=MsoNormal> 4.595643053517E-02 5.186184711430E-12 5.766775945659E-13 2.115942936830E-10</p><div style='mso-element:para-border-div;border:none;border-bottom:solid windowtext 1.0pt;padding:0in 0in 1.0pt 0in'><p class=MsoNormal style='border:none;padding:0in'><span style='color:red'> 8.434407350603E-01 </span>5.421012500103E-20</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>----------------------------------------------case.dmatup by using ‘runsp_lapw’----------------------------------------------------</p><p class=MsoNormal> 1 atom density matrix</p><p class=MsoNormal> 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</p><p class=MsoNormal><span style='color:red'> 2.8005160871445E-01 </span>0.0000000000000E+00 -3.0216407857826E-12 6.7145677128848E-13</p><p class=MsoNormal> 1.5324160056603E-02 -3.9664653479197E-06 2.6399668898113E-12 2.0249072052783E-13</p><p class=MsoNormal> -1.2540961586142E-02 -9.2618304124408E-13</p><p class=MsoNormal> -3.0216347173528E-12 -6.7145422790243E-13 <span style='color:red'>2.7994357617885E-01 </span>0.0000000000000E+00</p><p class=MsoNormal> 2.3155181089256E-12 -8.5717374930559E-13 -1.5018560016544E-02 8.0191364535328E-13</p><p class=MsoNormal> -2.6399626062138E-12 1.6438865579330E-13</p><p class=MsoNormal> 1.5324160056603E-02 3.9664653479197E-06 2.3155163240933E-12 8.5717374930559E-13</p><p class=MsoNormal> <span style='color:red'>2.8889820760347E-01 </span>0.0000000000000E+00 -2.3155152531939E-12 -7.7723949878888E-13</p><p class=MsoNormal> 1.5324160056603E-02 3.9664638506938E-06</p><p class=MsoNormal> 2.6399593935156E-12 -2.0249183604803E-13 -1.5018560016544E-02 -8.0192060619930E-13</p><p class=MsoNormal> -2.3155093632472E-12 7.7723949878888E-13 <span style='color:red'>2.7994357617885E-01 </span>0.0000000000000E+00</p><p class=MsoNormal> 3.0216343603863E-12 6.3767083267023E-13</p><p class=MsoNormal> -1.2540961586142E-02 9.2618893119071E-13 -2.6399699240262E-12 -1.6439066372965E-13</p><p class=MsoNormal> 1.5324160056603E-02 -3.9664638506938E-06 3.0216479251119E-12 -6.3766699528076E-13</p><p class=MsoNormal> <span style='color:red'>2.8005160871445E-01 </span>0.0000000000000E+00</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>-------------------------------------------------------------------------------------------------------------------------------------------------</p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:fabien.tran@tuwien.ac.at">Tran, Fabien</a><br><b>Sent: </b>Thursday, January 30, 2020 6:39 PM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k users</a><br><b>Subject: </b>Re: [Wien] something about the density matrix</p></div><p class=MsoNormal><o:p> </o:p></p><p><span style='font-size:12.0pt;color:black'>In principle they should agree. Is this block of the density matrix really corresponding to atom 1 and the corresponding spin?<o:p></o:p></span></p><p><span style='font-size:12.0pt;color:black'><o:p> </o:p></span></p><div><p class=MsoNormal><span style='font-size:12.0pt;color:#212121'><img border=0 width=694 height=2 style='width:7.2291in;height:.0208in' id="Horizontal_x0020_Line_x0020_1" src="cid:image002.png@01D5D7AA.1A402040"></span><span style='font-size:12.0pt;color:#212121'><o:p></o:p></span></p><div id=divRplyFwdMsg><p class=MsoNormal><b><span style='color:black'>From:</span></b><span style='color:black'> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of </span><span lang=ZH-CN style='font-family:"Microsoft YaHei",sans-serif;color:black'>姜若诗</span><span style='color:black'> <ruoshijiang@sjtu.edu.cn><br><b>Sent:</b> Thursday, January 30, 2020 11:23 AM<br><b>To:</b> wien@zeus.theochem.tuwien.ac.at<br><b>Subject:</b> [Wien] something about the density matrix</span><span style='font-size:12.0pt;color:#212121'> <o:p></o:p></span></p><div><p class=MsoNormal><span style='font-size:12.0pt;color:#212121'> <o:p></o:p></span></p></div></div><div><div><p class=MsoNormal><span style='color:#212121'>Dear all, <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>I have a question, below is the data of case.scf.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Why the trace of the density matrix is not consistent with the :QTL001, partial charges sphere of the d orbital(L = 2)? Did something wrong?<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Looking forward to your reply. Thank you.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Regards,<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Jasmine<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>-------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:POS001: ATOM -1 X,Y,Z = 0.75000 0.75000 0.50000 MULT= 4 ZZ= 28.000 Ni1<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> LMMAX 16<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4660 (RMT= 1.9800 )<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:QTL001: 0.1192 3.0914 </span><span style='color:red'>4.2412 </span><span style='color:#212121'>0.0112 1.0134 1.0390 1.0389 0.8706 0.8050 0.8816 0.8877 0.7962<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:EPL001: 0.0137 -0.7431 3.0018 -4.1369 0.0179 -0.6935 0.0022 -0.7084<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>:EPH001: 0.1054 0.2634 0.0897 0.2885 4.2235 0.4988 0.0092 0.3393<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Density matrix block, real part. L= 2<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> </span><span style='color:red'>0.28001 </span><span style='color:#212121'>0.00000 0.01533 0.00000 -0.01255<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 </span><span style='color:red'>0.27989 </span><span style='color:#212121'>0.00000 -0.01501 0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.01533 0.00000 </span><span style='color:red'>0.28883 </span><span style='color:#212121'>0.00000 0.01533<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 -0.01501 0.00000 </span><span style='color:red'>0.27989 </span><span style='color:#212121'>0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> -0.01255 0.00000 0.01533 0.00000 </span><span style='color:red'>0.28001</span><span style='color:#212121'><o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'>Density matrix, imag part<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 0.00000 0.00000 0.00000 0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 0.00000 0.00000 0.00000 0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 0.00000 0.00000 0.00000 0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 0.00000 0.00000 0.00000 0.00000<o:p></o:p></span></p><p class=MsoNormal><span style='color:#212121'> 0.00000 0.00000 0.00000 0.00000 0.00000<o:p></o:p></span></p></div></div></div><p class=MsoNormal><span style='color:#212121'>-------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>