[Wien] how to plot orbital dependent potential?

[Peter Blaha]

One cannot plot the orbital dependend potentials, since these are already
integral quantities.

case.vsp and vns are not in a format suited to be plotted with lapw5.
But when you use R2V in case.in0 you produce the total (and xc and coul) potentials
in a format suitable for plotting with lapw5 (The files case.vtotal and vsp+vns
contain the "same" information (besides some multiplication with r or some
sqrt(4pi) factors.)

Yurko Natanzon schrieb:
> Dear wien2k users,
> I'm able to plot exchange-correlation and total potential using lapw5,
> but it seems that there is no standard option to plot either full
> exchange correlation potential including orbital-dependent part (when
> EECE or LDA+U is used) or just plot orbital-dependent potential part.
> 
> Is it possible to plot it with lapw5? If yes please guide me with the
> correct input for lapw5.def.
> 
> The same question is for case.vns and case.vsp files. I was able to
> plot the former with (see my lapw5.def below) but failed to plot the
> latter.
> My lapw5.def for vns:
> 5 ,'MgH2-test.in5', 'old',    'formatted',0
> 6 ,'MgH2-test.output5',   'unknown','formatted',0
> 8 ,'MgH2-test.struct',    'old',    'formatted',0
> 9 ,'MgH2-test.vnsdn',     'unknown','formatted',0
> 10,'MgH2-test.tmp',       'unknown','unformatted',0
> 11,'MgH2-test.vnsdn',  'unknown','formatted',0
> 12,'MgH2-test.sigma',     'unknown','formatted',0
> 20,'MgH2-test.rho_onedim','unknown','formatted',0
> 21,'MgH2-test.rho',       'unknown','formatted',0
> and the following case.in5
>            0           1           0      2
>         8000           0           0      10000
>            0           0           0      1
> 3 2 3
> 100 1
> RHO ADD
> ATU VAL NODEBUG
> NONORTHO
> 
> I get an error when i try to plot spherical potential in the same way.
> 
> with best regards,
> Yurko
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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