Calculation of the elastic properties using the original version of Thomas Charpin (only for cubic structures)

(In September 2001 we received the sad notice that Thomas Charpin died in a car accident).

- We will use the example of MgO

- Change to the MgO directory

  * we need 2 files: MgO.struct and MgO.inst

  * You will find these 2 files in the repertory $WIENROOT/SRC_elast/example-MgO

- Execute the command init_elast

username@machinename:~/MgO$ init_elast

You will do three calculations of initialization for three types of distortions: eos,rhomb and tetra.

- Change to the repertory elast

 username@machinename:~/MgO$ cd elast

- Execute the command elast_setup

username@machinename:~/MgO/elast$ elast_setup

- Edit the scripts eos.job, tetra.job and rhomb.job according to your needs

- Execute the scripts one after one

  username@machinename:~/MgO/elast$ ./eos.job

username@machinename:~/MgO/elast$ ./tetra.job

username@machinename:~/MgO/elast$ ./rhomb.job  

- Change to repertory result 

username@machinename:~/MgO/elast$ cd result

- Execute the command ana_elast 

  username@machinename:~/MgO/elast/result$ ana_elast

- you will find the results in the file elast.output in the repertory result/outputs

- The results are :

Elastic parameters for cubic F phase

 MgO-B1 

At volume: 121.80976 bohr^3 per formula: 

At calculated pressure: 0.000001 u.a. or 0.018927 GPa 

in atomic units: c11= 0.022371 c12= 0.006330 c44= 0.010257 

in GPa: c11= 329.088374 c12= 93.114314 c44= 150.881878