[Wien] electron occupancy in dmatup/dn
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sun Jul 28 21:11:55 CEST 2019
Hi,
With DFT+U, it is usually possible to stabilize many different
electronic states for f-systems.
If you don't already know this paper, then it may be useful.
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125
FT
On Saturday 2019-07-27 22:00, prasad jayasena wrote:
>Date: Sat, 27 Jul 2019 22:00:10
>From: prasad jayasena <prasad.j86 at yahoo.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] electron occupancy in dmatup/dn
>
>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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