[Wien] Package 2Doptimize

[Ghosh SUDDHASATTWA]

The initialization you have done is perfectly alright. Please check the
error files. 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
puday at iitk.ac.in
Sent: Wednesday, September 15, 2010 2:15 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Package 2Doptimize

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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