The calculations scale with n^3 ! So twice as many atoms will run approximately 8 times as long
Am 10.07.2013 23:27, schrieb venkatesh chandragiri:
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, _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
