Thank you sir. Now it is clear, I didn't thought about the imaginary part at the first sight!
________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> Sent: Tuesday, July 30, 2019 11:47:36 PM To: wien@zeus.theochem.tuwien.ac.at <wien@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of > t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> > *Sent:* Friday, July 26, 2019 6:06:05 AM > *To:* A Mailing list for WIEN2k users <wien@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" <jir...@mail.usask.ca> >>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >>To: "wien@zeus.theochem.tuwien.ac.at" <wien@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 >> >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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