The message "error in LAPW1" in the file is normal when it is running. These messages are always created when a given process starts (lap[0-2], mixer, sumpara ...) and are deleted if the process stops successfully. This is done so the main shell scripts can detect if a process worked or not by looking for an empty uplapw1.error and similar files.
Did you setup .machines to do k-point parallel? It looks like you are running serial which is not going to be efficient. The time it will take compared to lapw1 to converge is going to be N/M where N is the number of points for spagetti and M the number for a standard lapw1. On Wed, Jul 10, 2013 at 4:27 PM, venkatesh chandragiri <venkyphysicsi...@gmail.com> wrote: > Dear Wien2k users, > > i am carrying the spaghetti calculation on the 2x2x2 super cell which > contains 32 atoms in the total unit cell. But after creating the > case.klist_band, the calculations for "x lapw1 -band -c -up" is taking more > time (approximately 2:30 hours) and i am forced to stop these calculations > as i found a message in "uplapw1.error" saying that "error in LAPW1". > > Clue : > > I have already done spaghetti calculations with the same stiochiometric > compound with 16 atoms in the unit cell and it took only 45 minutes (for the > same number of points along the k-path) to complete "x lapw1 -band -c -up" > and no message was found in "uplapw1.error" file. > > I have found the details of executed things in the given folder by using "ls > -altr". This give following > > ====================== > > -rw-rw-r-- 1 venkatesh venkatesh 5446 Jul 10 23:52 > Fe2VAl222F_SP_F.klist > -rw-rw-r-- 1 venkatesh venkatesh 9485 Jul 10 23:52 supportInfo.kpath > -rw-r--r-- 1 venkatesh venkatesh 4041 Jul 10 23:52 > Fe2VAl222F_SP_F.klist_band~ > -rw-r--r-- 1 venkatesh venkatesh 5446 Jul 10 23:54 > Fe2VAl222F_SP_F.klist_band > -rw-rw-r-- 1 venkatesh venkatesh 20132 Jul 10 23:54 :log > -rw-rw-r-- 1 venkatesh venkatesh 705 Jul 10 23:54 uplapw1.def > -rw-rw-r-- 1 venkatesh venkatesh 15 Jul 10 23:54 uplapw1.error > -rw-rw-r-- 1 venkatesh venkatesh 27812827 Jul 10 23:54 > Fe2VAl222F_SP_F.nshup > -rw-rw-r-- 1 venkatesh venkatesh 21005 Jul 10 23:57 > Fe2VAl222F_SP_F.scf1up > drwxrwxr-x 2 venkatesh venkatesh 20480 Jul 11 02:16 . > -rw-rw-r-- 1 venkatesh venkatesh 1483285378 Jul 11 02:39 > Fe2VAl222F_SP_F.vectorup > -rw-rw-r-- 1 venkatesh venkatesh 1255365 Jul 11 02:39 > Fe2VAl222F_SP_F.energyup > -rw-rw-r-- 1 venkatesh venkatesh 738475 Jul 11 02:39 > Fe2VAl222F_SP_F.output1up > drwx------ 95 venkatesh venkatesh 4096 Jul 11 02:40 .. > ============================================================== > > can anybody help me to find out that why "x lapw1 -band -c -up" is taking > more time to complete and what is its relation with "uplapw1.error" . > > thanks in advance > > with regards, > > Ch. Venkatesh, > -- 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