Re: [Wien] Lapw2_1.def ERROR
02.12.2019 13:13, Ashwani Kumar wrote: i want to calculate EFG for a oxalate compound. During structure relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error file is attached with the mail. You have attached not error file but def-file which is useless. When sending, look at all other error files, and check warnings. Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] Lapw2_1.def ERROR
Hi, i want to calculate EFG for a oxalate compound. During structure relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error file is attached with the mail. Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations. (using WIEN2K 16.1 version) parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too computationally expensive at more than 4 rkmax and despite trying very hard i could not make wien2k run parallel using mpi, only k-point parallelization is used at single node, 12 cores), G-max:12, gmin: 6.7, :klist =100. Most of the threads on wien2k forum relates similar kind of error to inaccurate structure information (for which i m not convinced since cif file from CSSD used). Help me in understanding what went wrong. thanks, A. kumar lapw2_1.def Description: Binary data ___ 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
