It is impossible to help without more information: a) What is the output of the Check command? b) What are the RMTs etc, struct
--- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jun 13, 2017 03:46, "shamik chakrabarti" <shamik...@gmail.com> wrote: Dear Gerhard, Yes I have done the simulation for the same structure with PBE & it converges at around 50 cycles (i.e. it has reached the convergence criteria cc=0.0001 & ec=0.0001). My structure is correct as it is giving the same xrd as the experimental xrd. Should I just stop the simulation & starts with MSR1 mixing scheme by removing broyden files. Looking forward to your advice in this regard. with regards, On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > 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-bounces > @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:fecher@ > 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-bounces > @zeus.theochem.tuwien.ac.at><mailto:wien-bounces@zeus. > theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] > im Auftrag von shamik chakrabarti [shamik...@gmail.com<mailto:sh > amik...@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:W > i...@zeus.theochem.tuwien.ac.at>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=> > > > > -- > 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 > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=> > > > > -- > 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 > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=> > -- 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
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