Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties
The environment variable [ http://en.wikipedia.org/wiki/Environment_variable ] ElaSticROOT needs to contain the location path to where you have ElaStic. The ElaStic program needs to know where it is located on your system, the ElaSticROOT is used to tell the ElaStic program where you put it. Below is an example of when ElaStic is decompressed in the home directory. In a terminal, username@computername:~/Desktop$ cd ~ username@computername:~$ wget http://exciting.wdfiles.com/local--files/elastic/ElaStic_1.0.tar.gz ... username@computername:~$ tar xzvf ElaStic_1.0.tar.gz ... username@computername:~$ ls -l $ElaSticROOT/README ls: cannot access /README: No such file or directory username@computername:~$ gedit ~/.bashrc At the end of the .bashrc file, add the following line (where username should be replaced by your account name) : export ElaSticROOT=/home/username/ElaStic_1.0 then save the changes to .bashrc. username@computername:~$ source ~/.bashrc username@computername:~$ ls -l $ElaSticROOT/README -rw--- 1 username username 7297 May 22 2013 /home/username/ElaStic_1.0/README On 5/30/2015 9:01 AM, 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 ? Thanks -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties
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: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! ++ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties
Thanks Dr. Víctor Luaña and Dr Gavin Abo for your reply Firstly : I'm using Ubuntu as an operating system and I have some information about the shells but some times the explanations are ambigous. Secondly , I thank both you for your explanations that they are very clear for me . I will use them to do the calculations and I will tell about the results. Thank you again Best Regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties
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 ? Thanks -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to use the ElaStic1.0 package to calculate the elastic properties
See the README file in ElaStic_1.0.tar.gz at http://exciting-code.org/elastic . On 5/29/2015 9:23 AM, Abed Reg wrote: Hello all the developpers of wien2k I want to know how to use the package ElaStic 1.0 to calculate the elastic properties within wien2k . As you know there is a tutorial to use this package within exciting package but there is not any one for wien2k. I have tried to use the above tutorial as guiding but i got some problems. I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
