It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much).
Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang <miz...@eng.ucsd.edu> wrote: > Dear Professor and all users, > > I just installed the WIEN2K package and everything seems fine when I tried > to run the example TiC through w2web except the error in lapw1 like > following: > > > start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) > > cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) > >> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w >> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > >> stop error > > My struct. file is like this: > > F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m > MODE OF CALC=RELA unit=ang > 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 > ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 2 > Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 22.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 > MULT= 1 ISPLIT= 2 > C NPT= 781 R0=0.00010000 RMT= 1.7700 Z: 6.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > > > Can anyone give me any clue for that error? > > Thanks a lot and Best regards, > -- > Minghao, Zhang, Graduate Student. > Department of NanoEngineering > University of California, San Diego > SME Building, room 242C > 9500 Gilman Drive > La Jolla, CA 92093 > Cell: 858-956-9058 > e-mail: miz...@eng.ucsd.edu > Group website: http://ne.ucsd.edu/smeng/ > > _______________________________________________ > 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 > _______________________________________________ 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