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Old 10-08-2010, 01:23 AM   #1
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Detailed steps to install XCrySDen softwre on Ubuntu 10.04

I am very much new to Linux. I am trying to install the software XCrySDen on Ubuntu 10.04 platform. I want detailed steps to follow in order to install the same. I am understanding the steps given in its installation manual. Please help me by giving detailed steps.
Old 10-08-2010, 01:56 AM   #2
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Try the steps and let us know where you are facing problem.

You can refer this links:

Old 10-09-2010, 12:24 AM   #3
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XCrySDen installation procedure is as follows:
1. Unpack the *.tar.gz archive-file.
2. Define the XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH environmental variables (XCRYSDEN_TOPDIR should point to XCrySDen root directory).
3. Create the XCRYSDEN_SCRATCH directory.
4. Launch the program as xcrysden.
5. From time to time clean the $XCRYSDEN_SCRATCH directory. For example, use the xc_cleanscratch utility.

BEWARE: it is recomemded to run the "./xcConfigure" script instead !!! [READ BELOW]
A Bit Longer Installation Instructions
After unpacking the *.tar.gz archive-file, each user should define two environmental variables: XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH. This can be facilitated by the xcConfigure script which in addition asks some questions and configures the package accoring to user's wishes. From XCrySDen root directory execute:

* ./xcConfigure

The xcConfigure script modifies your profile (.bashrc or .profile or .cshrc, depending on the shell). It defines the two environmental variables (XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH), and modifies the PATH variable by including the $XCRYSDEN_TOPDIR to the path. Then you should source the corresponding profile in order to load the newly-added definitions. If you are using the csh- or tcsh-shell then execute:

* source ~/.cshrc

For for sh-shell execute:

* . ~/.profile

For bash-shell execute:

* . ~/.bashrc

Then you can lanuch the program as:

* xcrysden

I have done upto * ./xcConfigure. I am understanding how to do the next steps.
For example: I do not know how to do the step XCRYSDEN_TOPDIR should point to XCrySDen root directory
Also I do not know what is meant by * source ~/.cshrc
Old 10-15-2010, 02:41 AM   #4
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Problem in Installation of XCrySDen software

I am getting this message after the steps and trying to execute xcrysden:

/home/system4/XCrySDen-1.4.1s-all/xcrysden: 200: /home/system4/XCrySDen-1.4.1s-all/bin/xcrys: not found

Kindly suggest me what to do?
Old 12-25-2010, 05:02 PM   #5
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For details...

Old 08-03-2011, 12:42 AM   #6
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PWSCF output files are not opened in XCrySDen

Originally Posted by jeevsiam View Post
Thanks for the instructions for the installation of XCrySDen on Ubuntu. It is opening PWSCF input files and not opening PWSCF output files. It gives error message when output files are executed. What would be the problem?


xc, xcrysden

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