[Wien] how to control occupancy matrix
Ranasinghe, Jayangani
jir520 at mail.usask.ca
Wed Jul 31 09:29:46 CEST 2019
Thank you sir. Now it is clear, I didn't thought about the imaginary part at the first sight!
________________________________
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 11:47:36 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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