[Wien] La3Mn2O7 fails

[puday at iitk.ac.in]

Dear John,
I think you missed something while making the structure file.I tried it
especially for you and got this. Look at the RMT values, they are same for
individual atoms.
----------------------------------------------------------------------------
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= 8
La1        NPT=  781  R0=0.00001000 RMT=    2.5000   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= 8
ATOM   2:X= 0.00000000 Y=0.00000000 Z=0.68344000
La2        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 57.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.00000000 Y=0.00000000 Z=0.09705000
          MULT= 2          ISPLIT= 8
ATOM   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:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 1        NPT=  781  R0=0.00010000 RMT=    1.6900   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.19181000
          MULT= 2          ISPLIT= 8
ATOM   5:X= 0.00000000 Y=0.00000000 Z=0.80819000
O 2        NPT=  781  R0=0.00010000 RMT=    1.6900   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.00000000 Y=0.50000000 Z=0.09558000
          MULT= 4          ISPLIT= 8
ATOM   6:X= 0.00000000 Y=0.50000000 Z=0.90442000
ATOM   6:X= 0.50000000 Y=0.00000000 Z=0.09558000
ATOM   6:X= 0.50000000 Y=0.00000000 Z=0.90442000
O 3        NPT=  781  R0=0.00010000 RMT=    1.6900   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS
----------------------------------------------------------------------------

Regards,
Uday Bhanu Paramanik
Research scholar
Dept.of Physics
IIT Kanpur
> 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
>
>
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