[Wien] electron occupancy in dmatup/dn
prasad jayasena
prasad.j86 at yahoo.com
Mon Jul 29 08:52:45 CEST 2019
Dear prof. Peter and Tran
Thank you very much for your guidance. I went through the paper Dr. Tran mentioned (and several other papers of course) to understand occupation matrix. It was very helpful and I could grab diagonal occupation matrix. I am still confused with the way defining off-diagonal matrix. I m continuing reading to understand the way it is taken. Meanwhile I want to continue the calculation for diagonal case.
In my case there are two uranium atoms with U5+ and U6+ configuration, (which means 5f0 6d1 7s0 and 5f0 6d0 7s0 electron configuration). Thus I believe I have to consider only "five" diagonal elements (for U5+) and hope no need for U6+ atom.
However I could not understand the calculation procedure. In their paper they said " we impose one particular diagonal occu-pation matrix during the first 10 steps of the first self-consistent cycle. This constraint is then lifted and the calculation is left to converge on its own. "
My question is where I have to put the occupation matrix and with what values I have to go with after the 10th iteration?
Prof. Peter
I am not sure why, but my scf output files does not show any QTL (case.dmatup/dn files are empty) value. Is this because the calculation wrong? I will redo this and will let you know.
Thank you again.
Prasad
On Sunday, July 28, 2019, 1:54:37 p.m. CST, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
The trace of the dmat is about 0.38 f electrons for the first atom. You
should see the same number in the corresponding case.scf2 :QTL line.
It looks very small for U, in particular when you say that the other
spin is similar, but I don't know any details.
First thing to do is always a regular PBE calculations. What are your
results there ?
Please follow ALWAYS the recommended procedure:
init -sp
runsp
save pbe
x lapwdm -up/-dn
runsp -orb
Am 27.07.2019 um 22:00 schrieb 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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--
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