Dear Laurence, The output of check command is :
checking .running.5782.kbiswasw2.1306200934: lapw1 wien2k 5782 11131 0 20:09 ? 00:00:00 /bin/csh -f /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn wien2k 5795 5782 99 20:09 ? 00:01:04 /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def I am also sending the struct file herewith this mail for your consideration. with regards, On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > 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.theoch >> em.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:Wi >> e...@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 > > > > _______________________________________________ > 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 > > -- 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
L2NT_mbj.struct
Description: Binary data
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