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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>I used version: WIEN2k_16.1, We don’t update the most recent version. Maybe it’s something cause it wrong.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I will use WIEN2k_19.1 to do the same thing, If I still have problem, I will let you know.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thank you very much!</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><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:pblaha@theochem.tuwien.ac.at">Peter Blaha</a><br><b>Sent: </b>Thursday, January 30, 2020 8:28 PM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><b>Subject: </b>Re: [Wien] something about the density matrix</p></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Are you using the most recent WIEN2k_19.1 version ?? (Previous versions </p><p class=MsoNormal>could have had some bug).</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>If yes, Please send me the struct file (to my private email) and I'll </p><p class=MsoNormal>try to verify (and fix) the problem.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards</p><p class=MsoNormal>Peter Blaha</p><p class=MsoNormal>On 1/30/20 1:16 PM, <span lang=ZH-CN style='font-family:DengXian'>姜若诗</span> wrote:</p><p class=MsoNormal>> Yes, everything is right, but the answer is wrong.</p><p class=MsoNormal>> </p><p class=MsoNormal>> However, I try to use x lapwdm to create the new density matrix, the </p><p class=MsoNormal>> answer is different with the former density matrix which calculate by x </p><p class=MsoNormal>> lapw2. And the new trace of density matrix is agree with the partial </p><p class=MsoNormal>> charges sphere d orbital. ( equal to 4.24).</p><p class=MsoNormal>> </p><p class=MsoNormal>> Do you know why the results are different from x lapwdm and x lapw2? </p><p class=MsoNormal>> Cause usually we don’t run the x lapwdm, we just use runsp_lapw to do </p><p class=MsoNormal>> the calculation and the result of case.scf is from case.dmatup using x </p><p class=MsoNormal>> lapw2, which is totally wrong. So I want to know the reason.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Looking forward to your reply.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Regards,</p><p class=MsoNormal>> </p><p class=MsoNormal>> Jasmine.</p><p class=MsoNormal>> </p><p class=MsoNormal>> --------------------------------------------case.dmatup by using ‘x </p><p class=MsoNormal>> lapwdm’------------------------------------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1 atom density matrix</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2 -0.000000 -0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</p><p class=MsoNormal>> </p><p class=MsoNormal>> 8.434407350603E-01 -5.421011859548E-20 -5.767192279293E-13 </p><p class=MsoNormal>> 2.115942936830E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 4.595643053517E-02 -5.186184711430E-12 2.124411757620E-12 </p><p class=MsoNormal>> 2.386160098194E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> -3.820409375453E-02 1.467943531265E-11</p><p class=MsoNormal>> </p><p class=MsoNormal>> -5.766775945659E-13 -2.115942936830E-10 8.420614513118E-01 </p><p class=MsoNormal>> 4.417621069238E-28</p><p class=MsoNormal>> </p><p class=MsoNormal>> -2.035371871045E-12 -5.005882217579E-10 -4.558281203922E-02 </p><p class=MsoNormal>> -1.478855820594E-12</p><p class=MsoNormal>> </p><p class=MsoNormal>> -2.124425635408E-12 -2.386159958874E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 4.595643053517E-02 5.186184711430E-12 -2.035427382197E-12 </p><p class=MsoNormal>> 5.005882217579E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 8.704389870434E-01 1.458114115773E-26 2.035427382197E-12 </p><p class=MsoNormal>> 5.005882217579E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 4.595643053517E-02 -5.186184711430E-12</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.124439513196E-12 -2.386159958874E-10 -4.558281203922E-02 </p><p class=MsoNormal>> 1.478855820594E-12</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.035371871045E-12 -5.005882217579E-10 8.420614513118E-01 </p><p class=MsoNormal>> -8.456588903969E-28</p><p class=MsoNormal>> </p><p class=MsoNormal>> 5.766359612025E-13 -2.115942936830E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> -3.820409375453E-02 -1.467943531265E-11 -2.124397879832E-12 </p><p class=MsoNormal>> 2.386160098194E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 4.595643053517E-02 5.186184711430E-12 5.766775945659E-13 </p><p class=MsoNormal>> 2.115942936830E-10</p><p class=MsoNormal>> </p><p class=MsoNormal>> 8.434407350603E-01 5.421012500103E-20</p><p class=MsoNormal>> </p><p class=MsoNormal>> ----------------------------------------------case.dmatup by using </p><p class=MsoNormal>> ‘runsp_lapw’----------------------------------------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1 atom density matrix</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.8005160871445E-01 0.0000000000000E+00 </p><p class=MsoNormal>> -3.0216407857826E-12 6.7145677128848E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1.5324160056603E-02 -3.9664653479197E-06 </p><p class=MsoNormal>> 2.6399668898113E-12 2.0249072052783E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> -1.2540961586142E-02 -9.2618304124408E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> -3.0216347173528E-12 -6.7145422790243E-13 2.7994357617885E-01 </p><p class=MsoNormal>> 0.0000000000000E+00</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.3155181089256E-12 -8.5717374930559E-13 </p><p class=MsoNormal>> -1.5018560016544E-02 8.0191364535328E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> -2.6399626062138E-12 1.6438865579330E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1.5324160056603E-02 3.9664653479197E-06 </p><p class=MsoNormal>> 2.3155163240933E-12 8.5717374930559E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.8889820760347E-01 0.0000000000000E+00 -2.3155152531939E-12 </p><p class=MsoNormal>> -7.7723949878888E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1.5324160056603E-02 3.9664638506938E-06</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.6399593935156E-12 -2.0249183604803E-13 </p><p class=MsoNormal>> -1.5018560016544E-02 -8.0192060619930E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> -2.3155093632472E-12 7.7723949878888E-13 2.7994357617885E-01 </p><p class=MsoNormal>> 0.0000000000000E+00</p><p class=MsoNormal>> </p><p class=MsoNormal>> 3.0216343603863E-12 6.3767083267023E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> -1.2540961586142E-02 9.2618893119071E-13 </p><p class=MsoNormal>> -2.6399699240262E-12 -1.6439066372965E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 1.5324160056603E-02 -3.9664638506938E-06 </p><p class=MsoNormal>> 3.0216479251119E-12 -6.3766699528076E-13</p><p class=MsoNormal>> </p><p class=MsoNormal>> 2.8005160871445E-01 0.0000000000000E+00</p><p class=MsoNormal>> </p><p class=MsoNormal>> -------------------------------------------------------------------------------------------------------------------------------------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> *From: *Tran, Fabien <mailto:fabien.tran@tuwien.ac.at></p><p class=MsoNormal>> *Sent: *Thursday, January 30, 2020 6:39 PM</p><p class=MsoNormal>> *To: *A Mailing list for WIEN2k users </p><p class=MsoNormal>> <mailto:wien@zeus.theochem.tuwien.ac.at></p><p class=MsoNormal>> *Subject: *Re: [Wien] something about the density matrix</p><p class=MsoNormal>> </p><p class=MsoNormal>> In principle they should agree. Is this block of the density matrix </p><p class=MsoNormal>> really corresponding to atom 1 and the corresponding spin?</p><p class=MsoNormal>> </p><p class=MsoNormal>> *From:*Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of <span lang=ZH-CN style='font-family:DengXian'>姜若</span> </p><p class=MsoNormal>> <span lang=ZH-CN style='font-family:DengXian'>诗</span><ruoshijiang@sjtu.edu.cn></p><p class=MsoNormal>> *Sent:* Thursday, January 30, 2020 11:23 AM</p><p class=MsoNormal>> *To:* wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>> *Subject:* [Wien] something about the density matrix</p><p class=MsoNormal>> </p><p class=MsoNormal>> Dear all,</p><p class=MsoNormal>> </p><p class=MsoNormal>> I have a question, below is the data of case.scf.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Why the trace of the density matrix is not consistent with the :QTL001, </p><p class=MsoNormal>> partial charges sphere of the d orbital(L = 2)? Did something wrong?</p><p class=MsoNormal>> </p><p class=MsoNormal>> Looking forward to your reply. Thank you.</p><p class=MsoNormal>> </p><p class=MsoNormal>> Regards,</p><p class=MsoNormal>> </p><p class=MsoNormal>> Jasmine</p><p class=MsoNormal>> </p><p class=MsoNormal>> -------------------------------------------------------------------------------------------------------------------------------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> :POS001: ATOM -1 X,Y,Z = 0.75000 0.75000 0.50000 MULT= 4 ZZ= 28.000 Ni1</p><p class=MsoNormal>> </p><p class=MsoNormal>> LMMAX 16</p><p class=MsoNormal>> </p><p class=MsoNormal>> LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 </p><p class=MsoNormal>> 4 6 0 6 2 6 4 6 6</p><p class=MsoNormal>> </p><p class=MsoNormal>> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4660 (RMT= </p><p class=MsoNormal>> 1.9800 )</p><p class=MsoNormal>> </p><p class=MsoNormal>> :PCS001: PARTIAL CHARGES SPHERE = 1 </p><p class=MsoNormal>> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ</p><p class=MsoNormal>> </p><p class=MsoNormal>> :QTL001: 0.1192 3.0914 4.2412 0.0112 1.0134 1.0390 1.0389 0.8706 0.8050 </p><p class=MsoNormal>> 0.8816 0.8877 0.7962</p><p class=MsoNormal>> </p><p class=MsoNormal>> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low </p><p class=MsoNormal>> E-f-low</p><p class=MsoNormal>> </p><p class=MsoNormal>> :EPL001: 0.0137 -0.7431 3.0018 -4.1369 0.0179 -0.6935 0.0022 </p><p class=MsoNormal>> -0.7084</p><p class=MsoNormal>> </p><p class=MsoNormal>> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi </p><p class=MsoNormal>> E-f-hi</p><p class=MsoNormal>> </p><p class=MsoNormal>> :EPH001: 0.1054 0.2634 0.0897 0.2885 4.2235 0.4988 0.0092 </p><p class=MsoNormal>> 0.3393</p><p class=MsoNormal>> </p><p class=MsoNormal>> Density matrix block, real part. L= 2</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.28001 0.00000 0.01533 0.00000 -0.01255</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.27989 0.00000 -0.01501 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.01533 0.00000 0.28883 0.00000 0.01533</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 -0.01501 0.00000 0.27989 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> -0.01255 0.00000 0.01533 0.00000 0.28001</p><p class=MsoNormal>> </p><p class=MsoNormal>> Density matrix, imag part</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.00000 0.00000 0.00000 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.00000 0.00000 0.00000 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.00000 0.00000 0.00000 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.00000 0.00000 0.00000 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> 0.00000 0.00000 0.00000 0.00000 0.00000</p><p class=MsoNormal>> </p><p class=MsoNormal>> -------------------------------------------------------------------------------------------------------------------------------------------</p><p class=MsoNormal>> </p><p class=MsoNormal>> </p><p class=MsoNormal>> _______________________________________________</p><p class=MsoNormal>> Wien mailing list</p><p class=MsoNormal>> Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal>> </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>-- </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> P.Blaha</p><p class=MsoNormal>--------------------------------------------------------------------------</p><p class=MsoNormal>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</p><p class=MsoNormal>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982</p><p class=MsoNormal>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at</p><p class=MsoNormal>WWW: http://www.imc.tuwien.ac.at/TC_Blaha</p><p class=MsoNormal>--------------------------------------------------------------------------</p><p class=MsoNormal>_______________________________________________</p><p class=MsoNormal>Wien mailing list</p><p class=MsoNormal>Wien@zeus.theochem.tuwien.ac.at</p><p class=MsoNormal>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</p><p class=MsoNormal>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>