dear wien2k users i tryed to do onsit exact exchan i get this error uplapw1_error 282uplapwdm_error 240
INILPW -cant open unit 18INILPW filename : case.vspupINILPW status : old form: formated lapw1 - INILPW aborded unsuccessfully how can i get solution of this problem ??? Le dimanche 24 novembre 2019 à 12:50:54 UTC+1, Tran, Fabien <fabien.t...@tuwien.ac.at> a écrit : #yiv0161139749 #yiv0161139749 -- p {margin-top:0px;margin-bottom:0px;}#yiv0161139749 You forgot -hf option with spaghetti: x spaghetti -p -hf Also, make sure that it is the last value of :FER in case.scf that you use in case.insp. From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik....@gmail.com> Sent: Saturday, November 23, 2019 6:06 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir,I used following commands:1. init_lapw -p2. run_lapw -p3. init_hf_lapw -p4. run_lapw -p -hf5. Then create case.klist_band as usual6. run_bandplothf_lapw -p -qtl7. edit case.insp8. x spaghetti -p9. plot bandstrucureSo, Is there any need to run lapw2 and spaghetti again? Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh <peeyush.physik....@gmail.com> wrote: Dear Users,Greetings! Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) just above the valance band. But when i am plotting it for my compound then fermi level is crossing the valance band. Can you please explain the problem and suggest a solution? RegardsPeeyush Kumar Kamlesh _______________________________________________ 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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