Thanks a lot, I will try that.
Missatge de Laurence Marks <l-ma...@northwestern.edu> del dia dl., 5 de nov. 2018 a les 14:08: > From what you wrote it appears that you are adding the core hole at the > start of the calculation. I suggest that instead you first converge your > supercell as a normal calculation, save it, then add your core hole (or > fractional core hole, e.g. 1/2 for Slater method). > > N.B., the background charge is added to case.inm, to my knowledge it is > incorrect to change case.in2(c). > > N.N.B., remember that for a spin-polarized calculation you need to do two > calculations, one with a core hole in case.incup and one with a core hold > in case.incdn. You will also need to be careful with telnes since it does > not seem to automatically pickup the case.inc(up/dn) so you have to do it > by hand. > > On Mon, Nov 5, 2018 at 5:17 AM catalina coll <cc...@el.ub.edu> wrote: > >> Dear all, >> >> I'm trying to perform a LDA+U with Core Hole calculation of rombohedral >> LuFe2O4 using WIEN2k_13.1. >> >> First, I did the LDA+U calculation without core hole and it converged. >> >> Then, I wanted to improve the results for the ELNES with core hole and >> I've followed the steps of the UG, but the simulations stops because of the >> presence of ghost bands. >> >> Basically, I followed this steps: >> 1. make a supercell and remove symmetry by the change of the name of one >> atom. >> 2. init_lapw >> 3. add an electron on .in2c (or in .inm) and remove one on .inc >> 4. runsp_c_lapw -orb -p... >> >> In order to solve the problem I have been trying to modifying the .in1c >> like is said on the FAQ and also I have tried changing the size of my >> supercell (for a smaller supercell the ghost band appear later). >> >> Do you have any suggestions for me? >> >> Thanks a lot, >> >> -- >> >> >> Catalina Coll >> >> PhD Candidate >> >> LENS - Laboratory of Electron Nanoscopy >> MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices >> IN2UB - Institute of Nanoscience and Nanotechnology >> >> >> Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona >> c/ Martí i Franquès 1 >> 08028 Barcelona >> Tel: (+34) 93 403 91 75 >> >> > > -- > 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 ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > _______________________________________________ > 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 > -- Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience and Nanotechnology Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 91 75
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