[Wien] La3Mn2O7 fails

[John Rundgren]

Dear Prof Blaha and Uday, Many thanks for advice. / John

On Sat, 2011-11-26 at 14:18 +0100, Peter Blaha wrote:
> You have absolutely absurd RMTs.
> 
> Same Z should have same RMT.
> 
> La-RMTs are too big.
> 
> use setrmt to fix the radii.
> 
> Am 26.11.2011 12:29, schrieb 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
> >
> >
> >
> >
> >
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