[Wien] lapwso.def crash

[liu ting]

Dear P. Blaha,
 
I am using wien2k_11 and I want to do the spin–orbit coupling calculation after LSDA+U.
   
 First, initso_lapw
  
Then,  runsp_lapw –orb -so –ec 0.00001 –cc 0.0001 –i 200 –p
But it is stopped error. The .dayfile file:
     cycle 1     (Wed Apr 25 18:59:14 CST 2012)  (200/99 to go)
>   lapw0 -p    (18:59:14) starting parallel lapw0 at Wed Apr 25 18:59:14 CST 2012
-------- .machine0 : 1 processors
running lapw0 remotely on fu02-ib
0.025u 0.039s 0:38.54 0.1%      0+0k 0+0io 0pf+0w
>   orb -up -p  (18:59:52) 0.006u 0.008s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
>   orb -dn -p  (18:59:53) 0.007u 0.006s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
>   lapw1  -up -p       (18:59:53) starting parallel lapw1 at Wed Apr 25 18:59:53 CST 2012
->  starting parallel LAPW1 jobs at Wed Apr 25 18:59:53 CST 2012
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
     fu02-ib(1) 502.649u 2.333s 8:26.00 99.7%   0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   fu02-ib       k=1     user=502.649    wallclock=506
503.567u 3.179s 8:27.43 99.8%   0+0k 0+0io 0pf+0w
>   lapw1  -dn -p       (19:08:20) starting parallel lapw1 at Wed Apr 25 19:08:20 CST 2012
->  starting parallel LAPW1 jobs at Wed Apr 25 19:08:20 CST 2012
running LAPW1 in parallel mode (using .machines.help)
1 number_of_parallel_jobs
     fu02-ib(1) 498.879u 2.476s 8:21.79 99.9%   0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   fu02-ib       k=1     user=498.879    wallclock=501.79
499.786u 3.362s 8:23.35 99.9%   0+0k 0+0io 0pf+0w
>   lapwso -up -orb -p  (19:16:44) running LAPWSO in parallel mode
**  LAPWSO crashed!
0.022u 0.092s 0:01.11 9.9%      0+0k 0+0io 0pf+0w
error: command   /home/ISSP2/tliu/WIEN2k_11/lapwsopara -up lapwso.def   failed
>   stop error
The lapwso.error file is only show: Error in Parallel.  And the .outputso file is empty.
 My job error file:
LAPW0 END
 ORB   END
 ORB   END
.mist: Permission denied.
 
LAPW1 END
.mist: Permission denied.
 LAPW1 END
 OPEN FAILED
lsof: status error on /tmp/mpd2.console*95305.mu01*: No such file or directory
lsof 4.78
 latest revision: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/
 latest FAQ: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/FAQ
 latest man page: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/lsof_man
Addition, when I do initso_lapw,  the below information are appear. Is it right or not ? Is this the crux of the matter?
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
   90.0000000000000        90.0000000000000        1.60017545409372      F
  0.999568464480303       0.000000000000000E+000  0.000000000000000E+000
 -2.937490113157312E-002   1.00000000000000       0.000000000000000E+000
  6.123233995736766E-017  6.123233995736766E-017   1.00000000000000     
 gamma not equal 90
 gamma not equal 90
 alpha(3) .gt. 91.0; reset to 90.1
4.554u 8.300s 0:12.89 99.6%    0+0k 0+0io 1pf+0w
Finally, is it related with the direction of magnetization and spacegroup?  
The .inso file:
WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
0                       number of atoms with RLO
13  1 2 3 4 7 8 9 10 11 12 13 14 15         number of atoms without SO, atomnumbers 
 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/4c1cdac5/attachment.htm>