[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further
Respected wien2k users I am facing an unsual problem while running different oxides material on wien2k with MBJ. But some of the oxides do not go further from LAPW2 -VRESP. It keeps on running but the process never ends . Similar oxides with similar structure are successfully executed with MBJ .I tried to adjust the different parameters but the first SCF cycle with MBJ keeps on running at LAPW2 . Can anyone Please help me and guide me what should I do to resolve this problem . Very hopeful that someone will come out with a solution to my problem -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/aff9451b/attachment.htm
[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further
Are you using mpi versions ? (Spelling correction) --- 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 Mar 20, 2012 5:33 AM, Laurence Marks L-marks at northwestern.edu wrote: Are youbusibg mpi versions? --- 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 Mar 20, 2012 3:40 AM, Masood Yousaf masoodyousaf1 at yahoo.com wrote: Respected wien2k users I am facing an unsual problem while running different oxides material on wien2k with MBJ. But some of the oxides do not go further from LAPW2 -VRESP. It keeps on running but the process never ends . Similar oxides with similar structure are successfully executed with MBJ .I tried to adjust the different parameters but the first SCF cycle with MBJ keeps on running at LAPW2 . Can anyone Please help me and guide me what should I do to resolve this problem . Very hopeful that someone will come out with a solution to my problem ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/ab5aab72/attachment.htm
[Wien] SCF 1st cycle keeps on running at LAPW2 and doesn't go further
I have some ideas what this might be, but to find it will take a little work. There is a bug of some sort in lapw2 where one can get a process running forever, but for me it has always been irreproducible. It sounds like you may have a reproducible example, which makes it possible to find it. Are you reasonably familiar with fortran coding? If so I can give you a number of steps to follow. If you are not please send the files from save_lapw to my private email as a tar-gz file. (If the case.clmsum/up/dn are not too large include them, otherwise don't.) Also include details of exactly what you have done, i.e. the run_XX commands. N.B. I may not be able to reproduce it -- that is sometimes the case if it depends upon the compiler/mpi version. 2012/3/20 Masood Yousaf masoodyousaf1 at yahoo.com: Respected wien2k users I am facing an unsual problem while running different oxides material on wien2k with MBJ. But some of the oxides do not go further from LAPW2 -VRESP. It keeps on running but the process never ends . Similar oxides with similar structure are successfully executed with MBJ .I tried to adjust the different parameters but the first SCF cycle with MBJ keeps on running at LAPW2 . Can anyone Please help me and guide me what should I do to resolve this problem . Very hopeful that someone will come out with a solution to my problem ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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
