[Wien] how to control occupancy matrix

[Ranasinghe, Jayangani]

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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