[Wien] Error in Vorb

[thomas.mazet]

Dear Wien users,

 I met a problem with orbital polarization. After well converged SO 
calculations I wished to include orbital polarization for p and d states 
of four sites of my cell using ab initio calculations for the orbital 
polarization parameters. From w2web I selected FM  (my 
compound is in fact AFM with magnetic moment along [001]) and SO 
calculations and I add -orb -i 99 in the 
"expert window".
Here follow my case.inorb (is it necessary to use case.inorb_so ???) and 
my case.indmc files (should I used case.indm ??? My case.indm is not 
suited for density matrix calculations):
####################################################
case.inorb
 2  4  0                     
nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 2 1 2                          iatom nlorb, lorb
  3 2 1 2
  4 2 1 2
  5 2 1 2                        iatom nlorb, lorb
  0                              nsic 0..AFM, 1..SIC, 2..HFM
  1
  1
  1
  1
  0. 0. 1.
------------- 
case.indmc
-9.                      Emin cutoff energy
 4                      number of atoms for which density matrix is calculated
 2  2  1 2      index of 1st atom, number of L's, L1
 3  2  1 2     dtto for 2nd atom, repeat NATOM times
 4  2  1 2
 5  2  1 2
 0 0           r-index, (l,s)index

#########################################################
My case.dayfile after the "crash" of my calculation is :

    start       (lun jun  9 11:36:41 CEST 2003) with lapw0 (99/20 to go)
>   lapw0       (11:36:41) 23.843u 0.117s 0:25.02 95.7% 0+0k 0+0io 
186pf+0w
>   lapw1  -c -up       (11:37:06) 3225.863u 63.099s 56:14.93 97.4%     
0+0k 0+0io 347pf+0w
>   lapw1  -c -dn       (12:33:21) 3185.707u 61.554s 55:22.74 97.7%     
0+0k 0+0io 347pf+0w
>   lapwso -up -c -orb  (13:28:43) 11816.308u 72.236s 3:27:52.31 95.3%  
0+0k 0+0io 262pf+0w
>   lapw2 -c -up -so    (16:56:37) 1525.064u 33.457s 31:00.75 83.7%     
0+0k 0+0io 243pf+0w
>   lapw2 -c -dn -so    (17:27:38) 1504.111u 34.431s 29:28.96 86.9%     
0+0k 0+0io 243pf+0w
>   lapwdm -up  -so -c  (17:57:07) 236.144u 17.255s 7:43.80 54.6%       
0+0k 0+0io 193pf+0w
>   lcore -up   (18:04:51) 0.226u 0.007s 0:00.43 51.1%  0+0k 0+0io 98pf+0w
>   lcore -dn   (18:04:51) 0.232u 0.001s 0:00.33 69.6%  0+0k 0+0io 98pf+0w
>   mixer       (18:04:52) 1.220u 0.058s 0:01.64 77.4%  0+0k 0+0io 
124pf+0w
:ENERGY convergence:  0 0 0
:CHARGE convergence:  0 0.00005 0
98/19 to go

>   lapw0       (18:04:54) 23.439u 0.117s 0:24.39 96.5% 0+0k 0+0io 
186pf+0w
>   orb -up     (18:05:18) 0.009u 0.001s 0:00.09 0.0%   0+0k 0+0io 
103pf+0w

>   stop error
-------------------------------------------------
The STDOUT file contains the following message :

FORTRAN STOP  LAPW0 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP  LAPW1 END
FORTRAN STOP LAPWSO END
FORTRAN STOP  LAPW2 END
FORTRAN STOP  LAPW2 END
FORTRAN STOP LAPWDM END
FORTRAN STOP  CORE  END
FORTRAN STOP  CORE  END
FORTRAN STOP  MIXER END
in cycle 2    ETEST: 0   CTEST: 0
FORTRAN STOP  LAPW0 END


Input/Output Error 137: Value not recognized

   In Procedure: init
        At Line: 236

      Statement: List-Directed READ
           Unit: 10
   Connected To: NbFe6Ge6_2.dmatup
           Form: Formatted
         Access: Sequential
Records Read   : 9
Records Written: 0

Current I/O Buffer:

    2 atom density matrix
      !


End of diagnostics
-----------------------------------
The only non empty error file is uporb.error :

Error in Vorb
------------------------------------
Finally, my case.vorbdn is empty whereas case.vorbup contains a single 
line :
 2  1  4  0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up
----------------------------------------------------
I have looked in the digest and did not found strictly similar problems.
I hope someone can help me. 
If you find the solution, could you also please explain me how to restart 
cleanly the SCF procedure (i.e. which files I have to delete) ?
Thank you in advance.
Thomas

-- 
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
Tel.: +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11