Optimization of the orthorhombic structure using OrthoOpt package

To do the optimization of the orthorhombic structure you can use the following package:

https://drive.google.com/file/d/0B-QmTukdEFfQZnh6UWU3RnJDX0E/view?usp=sharing

NB: This modified copy by the author needs 3 processors at least while the original copy needs 15 processors (http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/ )

The package has a difficult algorithm and you can't know at which time the calculation will end.


Before beginning, try to read the "ReadMe " file

The package is developed by Tomas Kana (kana@seznam.cz )

Installation:

-  tar xvf OrthoOpt.tar.gz
- Change to the repertory Orthoopt
- Run the following commands:
   

chmod +x cellShapeOrtho

chmod +x compute.job

chmod+x volumeOrtho

How to use the package

- Copy the 3 scripts in your working repertory
- Initialization
- Run the command: source volumeOrtho


You can check the calculations regularly when you enter the palmexYourCaseA0.00/yourCase directory and plot the file ENE taking the product of first three columns against the fourth column (energy).

You can do it using gnuplot

gnuplot
set pointsize 2
plot "ENE" using ($1*$2*$3):4 w p pt 7


Good Luck