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
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