I do not have much experience with mBJ such an oscillating type of the values I usually observe if I have a "bad integration", that is usually a too low number of k-points
did you do a calculation with PBE and was there a similar behavior ? and as usual, are you sure that your structure is correct ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Dienstag, 13. Juni 2017 09:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential calculation Dear Gerhard, I have reached the convergence up to; cc=1.91 & ec=0.23 gap is coming for the last ten cycles as; :GAP : -99999. Ry = -9999. eV ( metallic ) :GAP : -99999. Ry = -9999. eV ( metallic ) :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh) :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh) :GAP : -99999. Ry = -9999. eV ( metallic ) :GAP : -99999. Ry = -9999. eV ( metallic ) :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh) :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh) :GAP : -99999. Ry = -9999. eV ( metallic ) :GAP : -99999. Ry = -9999. eV ( metallic ) with regards, On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote: and what values did you reach for charge and energy convergence ? maybe the number of k-points is too small to reach your cc. is the gap stable or does it still change much between the scf cycles ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [shamik...@gmail.com<mailto:shamik...@gmail.com>] Gesendet: Dienstag, 13. Juni 2017 08:14 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Convergence problem in mbj potential calculation Dear Gerhard, Convergence criteria is : CC=0.0001, ec=0.0001 8 atoms , K-points = 125, rk max=7 with regards, On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>> wrote: No answer possible, without knowing your convergence criteria are they just too tight ? Number of k-points too small ? rkmax ? number of atoms ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] im Auftrag von shamik chakrabarti [shamik...@gmail.com<mailto:shamik...@gmail.com><mailto:shamik...@gmail.com<mailto:shamik...@gmail.com>>] Gesendet: Dienstag, 13. Juni 2017 07:54 An: A Mailing list for WIEN2k users Betreff: [Wien] Convergence problem in mbj potential calculation Dear wien2k users, I am trying to simulate DOS of a semiconducting material using mbj potential. It has run for 230 cycles now. Also, from cycle 210 to 230 the charge & energy convergence remain stuck at a single value. what should I do now?...should I change the mixing parameter or should I just wait? Any response in this regard will be helpful for us. with regards, -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ 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