Elastic properties of the cubic MgO

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Elastic properties of the cubic MgO

Post by Algerien1970 on Fri 22 May - 1:34



I have just done the calculation of the elastic properties of the cubic MgO with the package included in wien2k code and contributed by Thomas Charpin.

You need only the case.struct and case.inst

To do that follow the instructions in the guide :

https://www.facebook.com/download/354812758062306/elast-UG.ps
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Re: Elastic properties of the cubic MgO

Post by Algerien1970 on Fri 22 May - 1:35


he default Rmts are 1.96 for both atoms but to do elastic calculation you need to reduce their values because the reduction factor of maximim value of 5 is not sufficient
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Re: Elastic properties of the cubic MgO

Post by Algerien1970 on Fri 22 May - 12:42

The package used is that made by Thomas CHARPIN in July 12th 2001.

NB: Thomas CHARPIN was died in September 2001 by car accident

Three scripts drive the program flow:

1- init_elast

2- elast_setup

3- ana_elast


Now, we describe the steps to follow:

- Create a folder named MgO and put the two files (MgO.struct and MgO.inst )  inside

- From the Terminal, enter to the folder MgO by the command " cd MgO "

- Type the command " init_elast " and do the inititialization for three calculations

-  Enter to the sub folder "elast " by the command " cd elast "

- Type the command " elast_setup " and do the configuration for the three calculations ( eos, tetra, rhombo )

- Now, Run the  " tetra.job " , then  " tetra.job " and then  " eos.job "  ( these scripts must be adapted to our needs before running them )

- Enter the sub folder " result " by the command " cd result "

- Run the command " ana_elat "

- Now, enter to the sub folder " outputs " by the command " cd outputs

- the results are in the file " elast.output "

you will find these results :

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

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