[Wien] how to plot orbital dependent potential?

Yurko Natanzon yurko.natanzon at gmail.com
Fri Sep 26 19:42:19 CEST 2008


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

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com


More information about the Wien mailing list