[Wien] La3Mn2O7 fails

[Peter Blaha]

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
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------