[Wien] problem with output file of lstart (fwd)

[Natalia Perkins]

Dear Professor P.Blaha,
I was trying to send mail with both structure file and outputst file from
lstart, but the letter was too large, so I left only structure file.

I want to ask if the discussion between you and  
Valerio Bellini  can be related to my problem.

Yours, Natalia Perkins
---------- Forwarded message ----------
Date: Thu, 6 Nov 2003 11:55:42 +0100 (MET)
From: Natalia Perkins <perkins at dxcalc.lnf.infn.it>
To: wien at zeus.theochem.tuwien.ac.at
Subject: problem with output file of lstart

Dear Wien Users,
I still can not understand the origin of the problem with file.outputst of
lstart which  gives for Mn ion

TOTAL CORE-CHARGE:                  12.0006130153816
 TOTAL CORE-CHARGE INSIDE SPHERE:    31.9476572588406

I have  checked the structure and I think it is correct.
I am attaching to this mail both my structure file and outputst file and I
will be very greatfull if somebody takes a look at it.

Yours, Natalia Perkins
-------------- next part --------------
LaMnO3                                                                         
P   LATTICE,NONEQUIV.ATOMS:  462_Pnma                                          
MODE OF CALC=RELA unit=ang                                                     
 10.769742 14.583948 10.467573 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -1: X=0.50000000 Y=0.00000000 Z=0.50000000
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
      -1: X=0.00000000 Y=0.50000000 Z=0.00000000
Mn         NPT=  781  R0=0.00500000 RMT=    1.9000   Z: 25.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.54349985 Y=0.25000000 Z=0.00636915
          MULT= 4          ISPLIT= 8
      -2: X=0.45650015 Y=0.75000000 Z=0.99363085
      -2: X=0.04349985 Y=0.25000000 Z=0.49363085
      -2: X=0.95650015 Y=0.75000000 Z=0.50636915
La         NPT=  781  R0=0.00500000 RMT=    2.2000   Z: 57.0                   
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.01070000 Y=0.75000000 Z=0.07330000
          MULT= 4          ISPLIT= 8
      -3: X=0.98930000 Y=0.25000000 Z=0.92670000
      -3: X=0.51070000 Y=0.75000000 Z=0.42670000
      -3: X=0.48930000 Y=0.25000000 Z=0.57330000
O          NPT=  781  R0=0.00500000 RMT=    1.7000   Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.80140000 Y=0.03849951 Z=0.27430000
          MULT= 8          ISPLIT= 8
      -4: X=0.19860000 Y=0.96150049 Z=0.72570000
      -4: X=0.30140000 Y=0.03849951 Z=0.22570000
      -4: X=0.69860000 Y=0.96150049 Z=0.77430000
      -4: X=0.69860000 Y=0.53849951 Z=0.77430000
      -4: X=0.30140000 Y=0.46150049 Z=0.22570000
      -4: X=0.19860000 Y=0.53849951 Z=0.72570000
      -4: X=0.80140000 Y=0.46150049 Z=0.27430000
O          NPT=  781  R0=0.00500000 RMT=    1.7000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.5000000
 0-1 0 0.0000000
 0 0 1 0.5000000
       3
-1 0 0 0.0000000
 0 1 0 0.5000000
 0 0-1 0.0000000
       4
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0 1 0.5000000
       5
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0-1 0.5000000
       6
 1 0 0 0.0000000
 0-1 0 0.5000000
 0 0 1 0.0000000
       7
 1 0 0 0.5000000
 0 1 0 0.0000000
 0 0-1 0.5000000
       8