Yeah, it's wired since I set 4.328 ang in the struct file and save it as following:
[image: Inline image 2] Why it turns out to be 8.178 ang in the final struct file? 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 Thanks for your reply and Best regards, On Tue, Aug 19, 2014 at 7:39 PM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > 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 > -- 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 <kjcarr...@ucsd.edu> Group website: http://ne.ucsd.edu/smeng/
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