[Wien] La3Mn2O7 fails

[John Rundgren]

Dear Wien2k Team,

Attached is La3Mn2O7.struct, the same space group, the same unit cell,
and the same atom sites as Sr3Mn2O7 [PRB 65,094402 (2002)].

w2web works with standard input on Sr3Mn2O7.

W2web works without diagnostic on La3Mn2O7, if the energy separation
between core/valence is taken to be -6.5 Ry. No-spin calculation i used.

Looking into La3Mn2O7.output0, I find print-outs like

   ATOM=  1   La1          Z=57.00   LM=  6     POSITION=  0.000  0.000
0.500

   L=  0   M= 0   PLANE WAVE MULTIPOLMOMENT = *************  0.000000000
   L=  2   M= 0   PLANE WAVE MULTIPOLMOMENT = *************  0.000000000
   L=  4   M= 0   PLANE WAVE MULTIPOLMOMENT = *************  0.000000002
   L=  4   M= 4   PLANE WAVE MULTIPOLMOMENT = -13.366340193  0.000000000
   L=  6   M= 0   PLANE WAVE MULTIPOLMOMENT = *************  0.000000010
   L=  6   M= 4   PLANE WAVE MULTIPOLMOMENT =  39.635379266  0.000000000
   L=  4   M=-4   PLANE WAVE MULTIPOLMOMENT = -13.366340192  0.000000000
   L=  6   M=-4   PLANE WAVE MULTIPOLMOMENT =  39.635379267  0.000000000

and 

   TOTAL VALUE = 125281.595022     (H)
:DEN  : DENSITY INTEGRAL  =        250563.19004312   (Ry)
       ELS_POTENTIAL_AT Z=0 and Z=0.5:********************
       ELS_POTENTIAL_AT Y=0 and Y=0.5:3143.055833143.05583
:VZERO:v0,v0c,v0x********************  -2.62097
v5,v5c,v5x********************  -2.62097
:VZERY:v0,v0c,v0x3134.099573143.05583  -8.95626
v5,v5c,v5x3134.099573143.05583  -8.95626
:VZERX:v0,v0c,v0x  -4.66126   0.00000  -4.66126 v5,v5c,v5x  -4.66126
0.00000  -4.66126

which is obviously absurd.

I should be much obliged, if the Wien2k Team could help me out of this
dilemma.

With best regards,
John Rundgren


-------------- next part --------------
La3Mn2O7                                                                       
B   LATTICE,NONEQUIV.ATOMS:  6139_I4/mmm                                       
MODE OF CALC=RELA unit=bohr                                                    
  7.321177  7.321177 38.069289 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
La1        NPT=  781  R0=0.00001000 RMT=    3.3800   Z: 57.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.31656000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.68344000
La2        NPT=  781  R0=0.00001000 RMT=    3.0400   Z: 57.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.09705000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.90295000
Mn1        NPT=  781  R0=0.00005000 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  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
O 1        NPT=  781  R0=0.00005000 RMT=    1.7900   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.19181000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.80819000
O 2        NPT=  781  R0=0.00005000 RMT=    1.6900   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.50000000 Z=0.09558000
          MULT= 4          ISPLIT= 8
      -6: X=0.00000000 Y=0.50000000 Z=0.90442000
      -6: X=0.50000000 Y=0.00000000 Z=0.09558000
      -6: X=0.50000000 Y=0.00000000 Z=0.90442000
O 3        NPT=  781  R0=0.00005000 RMT=    1.7600   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       6
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       7
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       8
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       9
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      10
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      11
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      12
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      13
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      16