<html><head></head><body><div class="ydpf45fddcayahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><div dir="ltr">Dear wien2k experts</div><div dir="ltr"><br></div><div dir="ltr">I trying to understand density matrix in my calculation with wien2k and I do not have a strong chemistry background.</div><div dir="ltr"><br></div><div dir="ltr">I went through several research papers and mailing list. In my case.dmatdn file I find follows</div><div dir="ltr"><br></div> 1 atom density matrix<br> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br> 7.0912546943894E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -3.6693845819671E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 2.4373528948560E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -1.5075261658481E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 4.6390168314472E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 6.8288170705364E-03 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 2.5065098115310E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00<br> -3.6693845819671E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 4.9032881076530E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -3.2624934826366E-03 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 2.4373528948560E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 6.8288170705364E-03 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 4.8251844354138E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 6.8288170705364E-03 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00<br> 2.4373528948560E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -3.2624934826366E-03 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 4.9032881076530E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -3.6693845819671E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 2.5065098115310E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 6.8288170705364E-03 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 4.6390168314472E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00<br> -1.5075261658481E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 2.4373528948560E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> -3.6693845819671E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 7.0912546943894E-02 0.0000000000000E+00<br> 2 atom density matrix<br> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br> 8.5906248781523E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 5.4581969618945E-03 1.8856396999089E-03 0.0000000000000E+00 0.0000000000000E+00<br> 1.0378050531245E-02 -2.2716253233185E-02 0.0000000000000E+00 0.0000000000000E+00<br> 2.1585329456663E-02 -3.9012706370743E-03<br> 0.0000000000000E+00 0.0000000000000E+00 2.2489193790070E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 1.6453501908921E-03 1.5069057876921E-03<br> 0.0000000000000E+00 0.0000000000000E+00 6.1272311195482E-03 -1.4717284041324E-02<br> 0.0000000000000E+00 0.0000000000000E+00<br> 5.4581969618945E-03 -1.8856396999089E-03 0.0000000000000E+00 0.0000000000000E+00<br> 7.7904615518187E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 9.4486884160162E-03 9.5873755403030E-03 0.0000000000000E+00 0.0000000000000E+00<br> 1.0378050531245E-02 -2.2716253233185E-02<br> 0.0000000000000E+00 0.0000000000000E+00 1.6453501908921E-03 -1.5069057876921E-03<br> 0.0000000000000E+00 0.0000000000000E+00 1.5206949708353E-01 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00 1.6453501908921E-03 1.5069057876921E-03<br> 0.0000000000000E+00 0.0000000000000E+00<br> 1.0378050531245E-02 2.2716253233185E-02 0.0000000000000E+00 0.0000000000000E+00<br> 9.4486884160162E-03 -9.5873755403030E-03 0.0000000000000E+00 0.0000000000000E+00<br> 7.7904615518187E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00<br> 5.4581969618945E-03 1.8856396999089E-03<br> 0.0000000000000E+00 0.0000000000000E+00 6.1272311195482E-03 1.4717284041324E-02<br> 0.0000000000000E+00 0.0000000000000E+00 1.6453501908921E-03 -1.5069057876921E-03<br> 0.0000000000000E+00 0.0000000000000E+00 2.2489193790070E-02 0.0000000000000E+00<br> 0.0000000000000E+00 0.0000000000000E+00<br> 2.1585329456663E-02 3.9012706370743E-03 0.0000000000000E+00 0.0000000000000E+00<br> 1.0378050531245E-02 2.2716253233185E-02 0.0000000000000E+00 0.0000000000000E+00<br> 5.4581969618945E-03 -1.8856396999089E-03 0.0000000000000E+00 0.0000000000000E+00<br> 8.5906248781523E-02 0.0000000000000E+00<br><div><br></div></div><div><br></div><div dir="ltr" data-setdir="false">case.dmatup file is also the same shape with only slight changes. <br></div><div dir="ltr" data-setdir="false"><div><div dir="ltr">I guess (if I have understood correctly) this is
correspond to the configurations of no any electrons in spin-up and
spin-dn. But I am dealing with a Uranium compound and I am not sure this
is acceptable? <br></div><div dir="ltr"><br></div><div dir="ltr" data-setdir="false">If I need to check metastable state what I have to do?<br></div><div dir="ltr"><br></div><div dir="ltr" data-setdir="false">I appreciate any help to understand this.</div><div dir="ltr">Thank you for your time</div><div dir="ltr"><br></div><div dir="ltr">Prasad</div></div><br></div></div></div></body></html>