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<p style="margin-top:0;margin-bottom:0">Thank you sir. Now it is clear, I didn't thought about the imaginary part at the first sight!<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Tuesday, July 30, 2019 11:47:36 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] how to control occupancy matrix</font>
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<div class="PlainText">Obviously, the dmat numbers are complex, i.e. you have the real and
<br>
imaginary part of each element in case.dmatup/dn and thus 14 numbers in <br>
each row.<br>
<br>
Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani:<br>
> Dear Wien2k community<br>
> <br>
> <br>
> I couldn't fully understand the format of case.dmatup/dn.<br>
> <br>
> As Dr. Tran said, in init.f, I could see <br>
> "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)"<br>
> <br>
> <br>
> However, I couldn't match it with my output.<br>
> <br>
> <br>
> 1 atom density matrix<br>
> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system<br>
> 2.3099740451500E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 1.5580860594598E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.7305140818674E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.6763253156769E-01 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 5.4557511928039E-02 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 8.4579052885079E-03 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 3.0032529797258E-02 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 1.5580860594598E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 3.2530979619819E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -2.7026102102781E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.7305140818674E-01 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 8.4579052885079E-03 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 5.3488899712734E-02 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 8.4579052885079E-03 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.7305140818674E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -2.7026102102781E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 3.2530979619819E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 1.5580860594598E-01 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 3.0032529797258E-02 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 8.4579052885079E-03 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00 <br>
> 5.4557511928039E-02 0.0000000000000E+00<br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.6763253156769E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> -1.7305140818674E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 1.5580860594598E-01 0.0000000000000E+00 <br>
> 0.0000000000000E+00 0.0000000000000E+00<br>
> 2.3099740451500E-01 0.0000000000000E+00<br>
> <br>
> <br>
> <br>
> in the corresponding case.scf2 I see:<br>
> Density matrix block, real part. L= 3<br>
> 0.23097 0.00000 0.15582 0.00000 -0.17306 0.00000 -0.16764<br>
> 0.00000 0.05457 0.00000 0.00844 0.00000 0.03003 0.00000<br>
> 0.15582 0.00000 0.32532 0.00000 -0.27026 0.00000 -0.17306<br>
> 0.00000 0.00844 0.00000 0.05347 0.00000 0.00844 0.00000<br>
> -0.17306 0.00000 -0.27026 0.00000 0.32532 0.00000 0.15582<br>
> 0.00000 0.03003 0.00000 0.00844 0.00000 0.05457 0.00000<br>
> -0.16764 0.00000 -0.17306 0.00000 0.15582 0.00000 0.23097<br>
> <br>
> case.scf2 okay for me. But can someone please let me know how the rows <br>
> in case.dmat are labled??<br>
> <br>
> <br>
> Thank you very much for your time<br>
> <br>
> Jayangani<br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of <br>
> tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
> *Sent:* Friday, July 26, 2019 6:06:05 AM<br>
> *To:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
> *Subject:* Re: [Wien] how to control occupancy matrix<br>
> Hi,<br>
> <br>
> The steps are:<br>
> <br>
> 1) Edit the files case.dmatup and case.dmatdn and manually<br>
> change the occupation. To understand the format of case.dmatup/dn,<br>
> you have to look at how these files are read in<br>
> $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements).<br>
> <br>
> 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and<br>
> case.vorbdn.<br>
> <br>
> 3) Do a calculation with the option -orbc:<br>
> runsp_lapw -orbc ...<br>
> This calculation will force the system to have the chosen occupation.<br>
> <br>
> 4) Save the calculation with save_lapw<br>
> <br>
> 5) Do the final calculation with -orb:<br>
> runsp_lapw -orb ...<br>
> <br>
> F. Tran<br>
> <br>
> On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:<br>
> <br>
>>Date: Fri, 26 Jul 2019 13:35:23<br>
>>From: "Ranasinghe, Jayangani" <jir520@mail.usask.ca><br>
>>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>>To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><br>
>>Subject: [Wien] how to control occupancy matrix<br>
>><br>
>><br>
>>Dear wien2k community<br>
>><br>
>><br>
>>What is the procedure to control the occupancy matrix in Wien2k to tackle the meta-stable states of f-electron<br>
>>system?<br>
>><br>
>><br>
>>Thank you<br>
>><br>
>><br>
>>Jayangani<br>
>><br>
>><br>
>><br>
>><br>
>><br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
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