Dear Dr. Tran and Dr.Gavin Abo
Thank you for your responses. I will try through those and let you know any difficulties. Thank you 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