[Wien] Package 2Doptimize

puday at iitk.ac.in puday at iitk.ac.in
Wed Sep 15 10:44:37 CEST 2010


Dear user,
I am using WIEN2K83 with operating system Linux.The purpose of my
calculation is to get 2Doptimize lattice constants.
I am running the Be.struct using this input
Compound - Be
Space Group P63/mmc(#194) Hexagonal
a=b= 4.327475 bohr
c= 6.781153   bohr
Be (x=0.33333334,y=0.66666666,z=0.75)
set RMT radius= 1.99

Now after initial calculation I use "set2D_lapw" and I use default
parameters.After that "2Doptimize.job" file is not coming same as given in
your "package 2Doptimize" manual.I don't edit this "2Doptimize.job" file
for "Be" compound.And it is giving error while running "2Doptimize.job"
.What should I do now? Please give me full information of the
2Doptimize.job file.

Regards,
Uday
Dept.of Physics
IIT, Kanpur
India


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