[Wien] how to control occupancy matrix

Ranasinghe, Jayangani jir520 at mail.usask.ca
Tue Aug 13 17:34:37 CEST 2019


Dear experts

What is the procedure to control the occupation matrix when SOC included?


Thank you

Prasad
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Tuesday, July 30, 2019 11:47 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] how to control occupancy matrix

Obviously, the dmat numbers are complex, i.e. you have the real and
imaginary part of each element in case.dmatup/dn and thus 14 numbers in
each row.

Am 31.07.2019 um 01:54 schrieb 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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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