[Wien] error in lapw1

Minghao Zhang miz016 at eng.ucsd.edu
Wed Aug 20 04:06:39 CEST 2014


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: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
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