Compare the numbers -- it should be obvious! _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu
On Wed, Jul 31, 2019, 00:55 Ranasinghe, Jayangani <[email protected]> wrote: > 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 > > > > > > > > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=32KMFT8qssDSVuHQV3YezXaN73A7L-PepVjfRNqOMNw&s=IYtvXPxl7GI2j09MKkOhH-AbHjZK0f3eoWsAG-k2c6I&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=32KMFT8qssDSVuHQV3YezXaN73A7L-PepVjfRNqOMNw&s=CsszbGnKeQ6CkuDTDNZfx36mkPTa_JKVHUNCzjJMItg&e=> > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=32KMFT8qssDSVuHQV3YezXaN73A7L-PepVjfRNqOMNw&s=IYtvXPxl7GI2j09MKkOhH-AbHjZK0f3eoWsAG-k2c6I&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=32KMFT8qssDSVuHQV3YezXaN73A7L-PepVjfRNqOMNw&s=CsszbGnKeQ6CkuDTDNZfx36mkPTa_JKVHUNCzjJMItg&e= >
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