[Wien] How to use the ElaStic1.0 package to calculate the elastic properties

[Víctor Luaña Cabal]

On Sat, May 30, 2015 at 04:01:25PM +0100, Abed Reg wrote:
> Thanks Dr Abo for your reply and for your interesting to my questions
> 
> I have already read the readme file and i have found a problem with the
> first step :
> 
> STEP 0.1:
>      The "ElaSticROOT" shell variable must be set by the user. For
> instance, add the following line with the correct "ElaStic" path, in the
> ".bashrc" file:
>      export ElaSticROOT=/home/dir1/dir2/ElaStic
> 
> Can you explain more about :
> 
> the elastROOT
> give me an example about how to set : ElaSticROOT=/home/dir1/dir2/ElaStic
> 
> did export a command to execute in the reminal ?

You shold try to get some help from the Computer Science professionals
in your University. If you have none you need to read something on the
operating system and the shell you are using for your work.

You have installed wien2k in a linux or unix computer (the operating
system). Right now there are many distributions of the GNU/linux
environment. Having details on yours will help anyone that
takes the time to help you, so be prepared to learn a minimum
details on that. For instance I'm writing this at home using
an old Ubuntu distribution, but I have all my professional
machines on real Debian.

What Dr. Abo asks you to do is absolutely clear to anyone with
knowledge of the linux environment:

export ElaSticROOT=/home/dir1/dir2/ElaStic

This assumes you are using a bash sell or equivalent. You can do that
command averytime you enter in session in your machine. Better you can
include that order in the .bashrc file in your root directory.
As my user name is victor in all my machines my root directory
is ~victor or, equivalently /home/victor 

In other words, assuming your username in your computer is xxxyyyzzz
you can add Dr. Abo lines at the end of the /home/xxxyyyzzz/.bashrc
file. There are a number of books on the bash shell that you may read
to be more efficient in your work. Remember that an editor (vim, emacs,
...) and a shell (bash, csh, ...) are the imprescindible tools you
need to be efficient with.

Good luck,
          Dr. Víctor Luaña
--
     .  .    "Research is to see what everybody else has seen, and to
    / `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\  
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   victor at fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
+--------------------------------------------+
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