How to install XCRYSDEN with Wien2k ( experienced )

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How to install XCRYSDEN with Wien2k ( experienced )

Post by Algerien1970 on Sat 6 Jun - 13:15

1/ Download the packahe from this link

[You must be registered and logged in to see this link.]


2/ extract the tar.gz file by typing in the terminal

   tar -xzvf xc-1.4.1bin-linuxPC-static.tar.gz

3/ cd  xc-1.4.1bin-linuxPC-static

4/ Download the file system from this link

[You must be registered and logged in to see this link.]

5/ Extract the file and put it inside the folder " xc-1.4.1bin-linuxPC-static "

6/ Type the command

 ./xcConfigure

7/ Configure as follows:

========================================================================

      * * * *      XCRYSDEN's Configuration/Setup Utility      * * * *

  ------------------------------------------------------------------------

                         XCRYSDEN version: 1.4.1

    PLEASE FOLLOW THE INSTRUCTIONS DURING THE CONFIGURATION PROCEDURE !!!
  =========================================================================
 
  Press <Enter> to continue ...

** After pressing Enter you will see :

Please specify XCRYSDEN_SCRATCH directory (default: /home/reggad/xcrys_tmp): /home/reggad/xcrys_tmp)

Updating profile file /home/reggad/.bashrc ...
OK

  I am about to create the $HOME/.xcrysden directory and copy XCRYSDEN
  definition/customization files to it. See the XCRYSDEN  documentation
  for further instructions about XCRYSDEN customization.

  Press <Enter> to continue ...

** After pressing Enter you will see :

------------------------------------------------------------------------
                Please answer to following QUESTIONS!!!
  ------------------------------------------------------------------------


CRYSTAL-95/98/03 is an electronic structure program for periodic systems.
(http://www.crystal.unito.it/)

Do you have a CRYSTAL-95/98/03 package ([y]es/[n]o): n

Specify printing command (default: lpr -h): lpr

Do you want to enable the "babel" program ([y]es/[n]o): n

Do you want to enable the ImageMagick's "convert" program ([y]es/[n]o): y
Which image conversion program (default: /app/local/bin/convert):

Do you want to enable the "whirlgif" program ([y]es/[n]o): n

Do you want to enable the "mpeg_encode" program ([y]es/[n]o): n
It is possible to change the setting by modifying $HOME/.xcrysden/custom-definitions file.

8/ after that type in

source ~/.bashrc



NB: To include the option " View Structure " in the w2web interface you have to kill this later and install it again by typing the commands:


* rm -rf ~/.w2web

* w2web

GOOD LUCK
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Algerien1970
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Messages : 485
Date d'inscription : 2015-05-14

http://wien2k.forumalgerie.net

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