This looks very strange. The scripts should pickup the complex option (-c) if a non-zero case.in1c exists in the directory and then continue with it. I would recreate the case and check that there is not something strange in the input, maybe change to "-xf" in lapw1cpara. If all else fails attach the struct file.
On Thu, Nov 10, 2011 at 2:49 PM, <vielmaj at onid.orst.edu> wrote: > Hello, > > I maintain our Wien2k computer and a student sent me this error. ?I am > unable to pinpoint this error. > > Thanks for your help, > > Jason Vielma > > -------------------------------------------------------------------------------- > > Quoting Robert Kykyneshi <kykynesr at science.oregonstate.edu>: > Jason, > > There seems to be a problem still. For complex calculations > (non-centrosymmetric structure), the -c is dropped for the second iteration > and the calculation results in an error. Here are the .dayfile and .stdout. > You will notice that for complex calc the .in1c is used for iteration 1, > then for iteration 2 it is looking for .in1. > > Thanks, > Robert > > cycle 1 ? ? ? ? (Sat Oct 29 12:09:15 PDT 2011) ? ? ? ? (40/99 to go) > lapw0 ? ? ? ? (12:09:15) 8.1u 0.1s 0:08.32 99.6% 0+0k 0+16576io 0pf+0w > lapw1 ?-c -up ? -orb ? ? ? ? (12:09:23) 4445.5u 16.2s 1:14:39.64 99.6% > 0+0k 8464+5799392io 38pf+0w > lapw1 ?-c -dn ? -orb ? ? ? ? (13:24:03) 4453.1u 16.6s 1:14:47.78 99.6% > 0+0k 7840+5799360io 2pf+0w > lapw2 -c -up ? ? ? ? ? ?(14:38:51) 424.9u 9.1s 7:34.09 95.5% 0+0k > 5717632+11664io 17pf+0w > lapw2 -c -dn ? ? ? ? ? ?(14:46:25) 424.7u 9.0s 7:34.74 95.3% 0+0k > 5674272+11696io 10pf+0w > lapwdm -up ? -c ? ? ? ?(14:54:00) 23.8u 1.2s 0:35.94 69.8% 0+0k > 3345128+72io 27pf+0w > lapwdm -dn ?-c ? ? ? ?(14:54:36) 23.1u 0.9s 0:24.38 98.6% 0+0k 6192+72io > 11pf+0w > lcore -up ? ? ? ?(14:55:01) 0.0u 0.0s 0:00.08 37.5% 0+0k 1912+664io 5pf+0w > lcore -dn ? ? ? ?(14:55:01) 0.0u 0.0s 0:00.06 50.0% 0+0k 6136+664io 0pf+0w > mixer ? ? ? ? (14:55:01) 0.3u 0.1s 0:00.62 87.0% 0+0k 8096+26128io 12pf+0w > :ENERGY convergence: ?0 0.0001 0 :CHARGE convergence: ?0 0.0000 0 > > ? cycle 2 ? ? ? ? (Sat Oct 29 14:55:02 PDT 2011) ? ? ? ? (39/98 to go) > lapw0 ? ? ? ? (14:55:02) 7.9u 0.1s 0:08.24 98.7% 0+0k 3832+16592io 15pf+0w > orb -up ? ? ? ? (14:55:10) 0.0u 0.0s 0:00.02 0.0% 0+0k 1792+32io 8pf+0w > orb -dn ? ? ? ? (14:55:10) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w > lapw1 ?-up ? -orb ? ? ? ? (14:55:10) 0.0u 0.0s 0:00.15 0.0% 0+0k 2424+40io > 13pf+0w error: command ? /usr/local/WIEN/lapw1 uplapw1.def ? failed > stop error > Stdout: > LAPW0 END > Invalid null command. > LAPW1 END > Invalid null command. > LAPW1 END > Invalid null command. > LAPW2 END > Invalid null command. > LAPW2 END > Invalid null command. > LAPWDM END > Invalid null command. > LAPWDM END > Invalid null command. > CORE ?END > Invalid null command. > CORE ?END > Invalid null command. > MIXER END > in cycle 2 ? ?ETEST: 0 ? CTEST: 0 > hup: Command not found. > Invalid null command. > LAPW0 END > Invalid null command. > ORB ? END > Invalid null command. > ORB ? END > Invalid null command. > forrtl: severe (24): end-of-file during read, unit 5, file > /home/krobert/WIEN2k/Cu3PS4/Cu3PS4.in1 > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > > lapw1 ? ? ? ? ? ? ?0000000000E0DC76 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000E0CE76 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000DCBF2A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000D9420E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000D9381A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000DB271B ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000044506C ?inilpw_ ? ? ? ? ? ? ? ? ? 363 ?inilpw.f > lapw1 ? ? ? ? ? ? ?0000000000447B97 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 42 > lapw1_tmp_.F > lapw1 ? ? ? ? ? ? ?000000000041178E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > libc.so.6 ? ? ? ? ?00002B3C8846830D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?00000000004116A9 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > stop error > _______________________________________________ > 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