Calculation of the elastic properties using the IRELAST package of Jamal Morteza

The package is installed within the wien2k package.

To execute the code you have to follow the steps below;

- We will take the example of MgO ( you can download the struct file from this link MgO.struct )

- Create a repertory and call it MgO and put the struct file in it

- execute the command  set_elast_lapw
username@machinename:~/MgO$ set_elast_lapw

Try to use the default values but only for reduction factor and kpoint use these values:

5

500

- execute the command  modifyjob_lapw
 username@machinename:~/MgO$ modifyjob_lapw

As first time, you don't change any thing and you only the close the 3 opened files

- execute the command calljob_lapw

username@machinename:~/MgO$ calljob_lapw 

 - execute the command ana_elast_lapw

username@machinename:~/MgO$ ana_elast_lapw

- You will find the results in the file MgO.output_elastic

The result is as follows:

Final Elastic constants for MgO At voulme= 121.8098 bohr^3 are.

C11 = 361.7420 GPa                           C12 = 96.5643 GPa
                    C44 = 154.3299 GPa