Re: [Wien] how to control occupancy matrix

Ranasinghe, Jayangani Tue, 30 Jul 2019 16:56:04 -0700

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 <[email protected]> on behalf of 
[email protected] <[email protected]>
Sent: Friday, July 26, 2019 6:06:05 AM
To: A Mailing list for WIEN2k users <[email protected]>
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" <[email protected]>
>Reply-To: A Mailing list for WIEN2k users <[email protected]>
>To: "[email protected]" <[email protected]>
>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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