[Wien] lapw5.def

[shahnaz sehati]

Dear Prof. Peter Blaha,

Thanks for your kind considrations. is content of GaN.rho_onedim r ( first column) and respective potential (second column)?
for V0, I integrate content of GaN.rho_onedim, but the result isn't consistent. what is your idea about my problem? which part of my calculation is wrong?

Best regards
 
Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > The purpose of my calculations is to get quantity “mean inner potential of GaN”. So I need coulomb potential, I calculate it by running ‘x lapw0’. And I need ‘r’ for each coulomb potential, so I edit the file ‘lapw5.def’ and replace ‘GaN.clmval’ by ‘GaN.vcoul’ also change ‘npy’ in ‘GaN.in5c’ to “1”. But I couldn't find ‘r’ for each coulomb potential. I can’t understand what ‘L’ and ‘M’ means in ‘GaN.vcoul’. 

Your email is a little scrambled and I'm not able to read it completely.

Anyway:

change in case.in0 NR2V to R2V
x lapw0
x lapw5 -c -d
edit lapw5.def and replace clmval with vcoul
lapw5c lapw5.def

If you set npy=1 in case.in5c than you should obtain a file case.rho_onedim
which contains r (distance from origin of plot) vs. V-coul and can be
plotted by gnuplot or other xy-plotting programs (but not in w2web !).


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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