[Wien] (no subject)
Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai 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
Re: [Wien] (no subject)
The answer is 42 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 Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;DibyaR Prakash [dibyaprakash...@gmail.com] Gesendet: Sonntag, 8. September 2013 11:24 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] (no subject) Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai 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
[Wien] (no subject)
Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai 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
Re: [Wien] (no subject)
The content of an error file can shine light on the origin of your problem. Oleg On 2013-09-08 5:24 AM, DibyaR Prakash dibyaprakash...@gmail.com wrote: Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai 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 ___ 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
Re: [Wien] (no subject)
The reason for the very concise comment from Gerhard, slightly less so from Oleg, is that you have not provided enough information for anyone to even start to help you. Much more is needed before anyone will pay attention, e.g. the error file, struct used, input files etc. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Sep 8, 2013 4:24 AM, DibyaR Prakash dibyaprakash...@gmail.com wrote: Hello Sri I am facing a problem while calculatiing optical properties. The following error is coming [dprai@cluster Ba2FeReO6]$ x joint -up JOINT - ERROR 0.000u 0.002s 0:00.11 0.0% 0+0k 0+0io 0pf+0w Please suggest me some solution. With regards Rai 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
[Wien] (no subject)
Hello Users I am facing the problem, when i am calculating the SCF, it give me this error Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files please some one help me, thanks in advance. with regards sikander ___ 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
Re: [Wien] About mBJ convergence
With the older mixer, to start mBJ going it was best to run some cycles with 0.1 and PRATT first, then switch to MSR1. With the current mixer this should be better, perhaps sometimes you might also want to start with a few (5-10) PRATT steps. In general MSR1 converges much better. On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Okoye Thank you for your suggestion, I have tried this already and repeated it again with mixing factor 0.3, but the problem is still there. Any other suggestion Okoye and other Wien2k users please? Regards On Sat, Sep 7, 2013 at 9:36 PM, okoye...@yahoo.com wrote: I think you should increase the mixing factor after some initial scf cycles. This is contained in the UG. Regards C M I Okoye Sent from my BlackBerry wireless device from MTN -Original Message- From: Muhammad Sajjad sajja...@gmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Sat, 7 Sep 2013 21:29:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ 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 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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
Re: [Wien] About mBJ convergence
With no information nobody can tell you anything useful. On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad sajja...@gmail.com wrote: I have done the first job with mixing factor 0.1 and PRATT then switched to MSRI, it also takes about 160 iterations. I will try your second suggested job. Can you tell me please that after how many iterations, the convergence is considered to be good? Thanks and True regards On Mon, Sep 9, 2013 at 12:47 AM, Laurence Marks l-ma...@northwestern.edu wrote: With the older mixer, to start mBJ going it was best to run some cycles with 0.1 and PRATT first, then switch to MSR1. With the current mixer this should be better, perhaps sometimes you might also want to start with a few (5-10) PRATT steps. In general MSR1 converges much better. On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Okoye Thank you for your suggestion, I have tried this already and repeated it again with mixing factor 0.3, but the problem is still there. Any other suggestion Okoye and other Wien2k users please? Regards On Sat, Sep 7, 2013 at 9:36 PM, okoye...@yahoo.com wrote: I think you should increase the mixing factor after some initial scf cycles. This is contained in the UG. Regards C M I Okoye Sent from my BlackBerry wireless device from MTN -Original Message- From: Muhammad Sajjad sajja...@gmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Sat, 7 Sep 2013 21:29:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ 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 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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
Re: [Wien] (no subject)
Hello, You can find info on QTL-B errors in the wien2k FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Regards, Michael Sluydts Op 8/09/2013 17:21, sikandar azam schreef: Hello Users I am facing the problem, when i am calculating the SCF, it give me this error Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files please some one help me, thanks in advance. with regards sikander ___ 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 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
Re: [Wien] About mBJ convergence
Thank you Laurence, it is working now. I am dealing two cases and both of your suggestions working. Regards On Mon, Sep 9, 2013 at 2:27 AM, Laurence Marks l-ma...@northwestern.eduwrote: With no information nobody can tell you anything useful. On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad sajja...@gmail.com wrote: I have done the first job with mixing factor 0.1 and PRATT then switched to MSRI, it also takes about 160 iterations. I will try your second suggested job. Can you tell me please that after how many iterations, the convergence is considered to be good? Thanks and True regards On Mon, Sep 9, 2013 at 12:47 AM, Laurence Marks l-ma...@northwestern.edu wrote: With the older mixer, to start mBJ going it was best to run some cycles with 0.1 and PRATT first, then switch to MSR1. With the current mixer this should be better, perhaps sometimes you might also want to start with a few (5-10) PRATT steps. In general MSR1 converges much better. On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Okoye Thank you for your suggestion, I have tried this already and repeated it again with mixing factor 0.3, but the problem is still there. Any other suggestion Okoye and other Wien2k users please? Regards On Sat, Sep 7, 2013 at 9:36 PM, okoye...@yahoo.com wrote: I think you should increase the mixing factor after some initial scf cycles. This is contained in the UG. Regards C M I Okoye Sent from my BlackBerry wireless device from MTN -Original Message- From: Muhammad Sajjad sajja...@gmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Sat, 7 Sep 2013 21:29:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ 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 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 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
