[Wien] (no subject)

2013-09-08 Thread DibyaR Prakash
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

Re: [Wien] (no subject)

2013-09-08 Thread Fecher, Gerhard
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

[Wien] (no subject)

2013-09-08 Thread DibyaR Prakash
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

Re: [Wien] (no subject)

2013-09-08 Thread Oleg Rubel
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

Re: [Wien] (no subject)

2013-09-08 Thread Laurence Marks
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.

[Wien] (no subject)

2013-09-08 Thread sikandar azam
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

Re: [Wien] About mBJ convergence

2013-09-08 Thread Laurence Marks
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

Re: [Wien] About mBJ convergence

2013-09-08 Thread Laurence Marks
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

Re: [Wien] (no subject)

2013-09-08 Thread Michael Sluydts
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' -

Re: [Wien] About mBJ convergence

2013-09-08 Thread Muhammad Sajjad
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