[Wien] electron occupancy in dmatup/dn
prasad jayasena
prasad.j86 at yahoo.com
Tue Jul 30 02:02:21 CEST 2019
Dear wien2k community
Following several literature, it looks this method of checking meta stable states is quite computationally demanding and time consuming. For my system with two uranium in 6+ and one uranium in 5+, there are many combinations to complete to find actual ground state following the procedure given in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125 ( and in many other similar papers). This is very time consuming and I am very frustrated as this is not the main focus of my paper.
Meantime, there are a lot ofpapers which has used Hubbard U and J without following these procedures to avoid metastable localization.
Do you know any particular case or any good reason which one does not need to check metastability still using hubbard U? Or at least a shorter method than this?
Thank you in advance.
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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