[Wien] how to control occupancy matrix

Wed Jul 31 01:57:42 CEST 2019

Compare the numbers -- it should be obvious!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jul 31, 2019, 00:55 Ranasinghe, Jayangani <jir520 at mail.usask.ca>
wrote:

> Dear Wien2k community
>
>
> I couldn't fully understand the format of case.dmatup/dn.
>
> As Dr. Tran said, in init.f, I could see
> "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)"
>
>
> However, I couldn't match it with my output.
>
>
>     1 atom density matrix
>     3  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>      2.3099740451500E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      1.5580860594598E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -1.7305140818674E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -1.6763253156769E-01     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 5.4557511928039E-02     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 8.4579052885079E-03     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 3.0032529797258E-02     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
>      1.5580860594598E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      3.2530979619819E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -2.7026102102781E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -1.7305140818674E-01     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 8.4579052885079E-03     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 5.3488899712734E-02     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 8.4579052885079E-03     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
>     -1.7305140818674E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -2.7026102102781E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      3.2530979619819E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      1.5580860594598E-01     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 3.0032529797258E-02     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 8.4579052885079E-03     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
> 5.4557511928039E-02     0.0000000000000E+00
>      0.0000000000000E+00     0.0000000000000E+00
>     -1.6763253156769E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>     -1.7305140818674E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      1.5580860594598E-01     0.0000000000000E+00
> 0.0000000000000E+00     0.0000000000000E+00
>      2.3099740451500E-01     0.0000000000000E+00
>
>
>
> in the corresponding case.scf2 I see:
>  Density matrix      block, real part.  L= 3
>          0.23097  0.00000  0.15582  0.00000 -0.17306  0.00000 -0.16764
>          0.00000  0.05457  0.00000  0.00844  0.00000  0.03003  0.00000
>          0.15582  0.00000  0.32532  0.00000 -0.27026  0.00000 -0.17306
>          0.00000  0.00844  0.00000  0.05347  0.00000  0.00844  0.00000
>         -0.17306  0.00000 -0.27026  0.00000  0.32532  0.00000  0.15582
>          0.00000  0.03003  0.00000  0.00844  0.00000  0.05457  0.00000
>         -0.16764  0.00000 -0.17306  0.00000  0.15582  0.00000  0.23097
>
> case.scf2 okay for me. But can someone please let me know how the rows in
> case.dmat  are labled??
>
>
> Thank you very much for your time
>
> Jayangani
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
> *Sent:* Friday, July 26, 2019 6:06:05 AM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] how to control occupancy matrix
>
> Hi,
>
> The steps are:
>
> 1) Edit the files case.dmatup and case.dmatdn and manually
> change the occupation. To understand the format of case.dmatup/dn,
> you have to look at how these files are read in
> $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements).
>
> 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and
> case.vorbdn.
>
> 3) Do a calculation with the option -orbc:
> runsp_lapw -orbc ...
> This calculation will force the system to have the chosen occupation.
>
> 4) Save the calculation with save_lapw
>
> 5) Do the final calculation with -orb:
> runsp_lapw -orb ...
>
> F. Tran
>
> On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:
>
> >Date: Fri, 26 Jul 2019 13:35:23
> >From: "Ranasinghe, Jayangani" <jir520 at mail.usask.ca>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] how to control occupancy matrix
> >
> >
> >Dear wien2k community
> >
> >
> >What is the procedure to control the occupancy matrix in Wien2k to tackle
> the meta-stable states of f-electron
> >system?
> >
> >
> >Thank you
> >
> >
> >Jayangani
> >
> >
> >
> >
> >
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