[Wien] electron occupancy in dmatup/dn

[prasad jayasena]

Dear wien2k experts
I trying to understand density matrix in my calculation with wien2k and I do not have a strong chemistry background.
I went through several research papers and mailing list. In my case.dmatdn file I find follows
    1 atom density matrix
    3  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
     7.0912546943894E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -3.6693845819671E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     2.4373528948560E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -1.5075261658481E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       4.6390168314472E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       6.8288170705364E-03     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       2.5065098115310E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00
    -3.6693845819671E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     4.9032881076530E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -3.2624934826366E-03     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     2.4373528948560E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       6.8288170705364E-03     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       4.8251844354138E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       6.8288170705364E-03     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00
     2.4373528948560E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -3.2624934826366E-03     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     4.9032881076530E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -3.6693845819671E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       2.5065098115310E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       6.8288170705364E-03     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       4.6390168314472E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00
    -1.5075261658481E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     2.4373528948560E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
    -3.6693845819671E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     7.0912546943894E-02     0.0000000000000E+00
    2 atom density matrix
    3  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
     8.5906248781523E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     5.4581969618945E-03     1.8856396999089E-03       0.0000000000000E+00     0.0000000000000E+00
     1.0378050531245E-02    -2.2716253233185E-02       0.0000000000000E+00     0.0000000000000E+00
     2.1585329456663E-02    -3.9012706370743E-03
     0.0000000000000E+00     0.0000000000000E+00       2.2489193790070E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       1.6453501908921E-03     1.5069057876921E-03
     0.0000000000000E+00     0.0000000000000E+00       6.1272311195482E-03    -1.4717284041324E-02
     0.0000000000000E+00     0.0000000000000E+00
     5.4581969618945E-03    -1.8856396999089E-03       0.0000000000000E+00     0.0000000000000E+00
     7.7904615518187E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     9.4486884160162E-03     9.5873755403030E-03       0.0000000000000E+00     0.0000000000000E+00
     1.0378050531245E-02    -2.2716253233185E-02
     0.0000000000000E+00     0.0000000000000E+00       1.6453501908921E-03    -1.5069057876921E-03
     0.0000000000000E+00     0.0000000000000E+00       1.5206949708353E-01     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00       1.6453501908921E-03     1.5069057876921E-03
     0.0000000000000E+00     0.0000000000000E+00
     1.0378050531245E-02     2.2716253233185E-02       0.0000000000000E+00     0.0000000000000E+00
     9.4486884160162E-03    -9.5873755403030E-03       0.0000000000000E+00     0.0000000000000E+00
     7.7904615518187E-02     0.0000000000000E+00       0.0000000000000E+00     0.0000000000000E+00
     5.4581969618945E-03     1.8856396999089E-03
     0.0000000000000E+00     0.0000000000000E+00       6.1272311195482E-03     1.4717284041324E-02
     0.0000000000000E+00     0.0000000000000E+00       1.6453501908921E-03    -1.5069057876921E-03
     0.0000000000000E+00     0.0000000000000E+00       2.2489193790070E-02     0.0000000000000E+00
     0.0000000000000E+00     0.0000000000000E+00
     2.1585329456663E-02     3.9012706370743E-03       0.0000000000000E+00     0.0000000000000E+00
     1.0378050531245E-02     2.2716253233185E-02       0.0000000000000E+00     0.0000000000000E+00
     5.4581969618945E-03    -1.8856396999089E-03       0.0000000000000E+00     0.0000000000000E+00
     8.5906248781523E-02     0.0000000000000E+00


case.dmatup file is also the same shape with only slight changes. 
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? 

If I need to check metastable state what I have to do?

I appreciate any help to understand this.Thank you for your time
Prasad
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