How to calculate Elastic constants of Aluminium using Elastic

Installation of Elastic_1.1

Before that we have to add the path to the ~/.bashrc file

#------------------Elastic Path---------------------------------

export ElaSticROOT=/home/hiba/abinitio/ElaStic_1.1
export PATH=$PATH:$ElaSticROOT

#----------------------------------------------------------

$ source ~/.bashrc

Download the package from the following link:

http://exciting.wdfiles.com/loca ... /ElaStic_1.1.tar.gz

unpack the package

$ tar -xvf Elastic_1.1.tar.gz

Install sgroup

$ cd ElaStic_1.1

$ tar -zxvf adon_v1_0.tar.gz

$ make
$ cd SpaceGroups
$ cp sgroup $ElaSticROOT

Install grace or xmgrace tool for plotting

$ sudo apt-get install grace                          #Ubuntu
$ sudo zypper install xmgrace                         #Opensuse

Calculation

We need 1 input file and a pseudopotential and a script

algerien1970@linux-wipm:~/abinitio/QE-tutorials/CH4_Phon> ls

Al.pz-vbc.UPF  al.relax.in  elastic_pwx_run.sh

al.relax.in

 &control
    calculation='relax'
    prefix='Al'
    outdir='tmp'
    pseudo_dir = './',
 /
 &system    
    ibrav=  2, celldm(1) =7.50, nat=  1, ntyp= 1,
    ecutwfc =12.0, 
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.06
 /
 &electrons
     conv_thr=1e-8
 /

&ions
      ion_dynamics     = 'bfgs'
/    
 
 &cell
    cell_dofree='ibrav'
/
ATOMIC_SPECIES
 Al  26.98 Al.pz-vbc.UPF
 
ATOMIC_POSITIONS (crystal)
 Al 0.00 0.00 0.00 
 
K_POINTS automatic
  6 6 6 1 1 1

Al.pz-vbc.UPF

You can download the file using the following command$

wget https://www.quantum-espresso.org/upf_files/Al.pz-vbc.UPF --no-check-certificate

Script elastic_pwx_run.sh

   #!/bin/bash
    label=`ls -d Dst??`
    for Dstn in $label ; do
        cd $Dstn
        Dstn_num_list=`ls -d ${Dstn}_??`
        for Dstn_num in $Dstn_num_list ; do
            cd $Dstn_num/
            cp /home/algerien1970/abinitio/QE-tutorials/Al-elast/Al.pz-vbc.UPF ./Al.pz-vbc.UPF

              for inf in *.in
              do
              echo Running ${inf} ...

              time  pw.x < ${inf} > ${inf//in/out}
              echo ${inf} has finished
              echo
              done
            cd ../
        done
        cd ../
    done

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Al-elast> ElaStic_Setup_ESPRESSO

     Energy  ---=>  1           
     Stress  ---=>  2    
>>>> Please choose the method of the calculation (choose 1 or 2): 1

     2nd  ---=>  2           
     3rd  ---=>  3    
>>>> Please choose the order of the elastic constant (choose 2 or 3): 2

>>>> Please enter the name of the Quantum-ESPRESSO input file: al.relax.in

     Number and name of space group: 225 (F m -3 m)       
     Cubic I structure in the Laue classification.       
     This structure has 3 independent second-order elastic constants.

>>>> Please enter the maximum Lagrangian strain 
     The suggested value is between 0.030 and 0.150: 0.1
     The maximum Lagrangian strain is 0.1

>>>> Please enter the number of the distorted structures [odd number > 4]: 5
     The number of the distorted structures is 5

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Al-elast> chmod +x elastic_pwx_run.sh

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Al-elast> ./elastic_pwx_run.sh

Edit the file ElaStic_2nd.in as follows:

Dst01    0.1    4
Dst02    0.1    4
Dst03    0.1    4

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Al-elast> ElaStic_Result

The content of file ElaStic_2nd.out

 The output of ElaStic code                                              
    Today is Mon Jan 10 00:11:09 2022

    Symmetry of the second-order elastic constant matrix in Voigt notation. 
    for, space group-number between 207 and 230, Cubic I structure.        

               C11     C12     C12      0       0       0                  
               C12     C11     C12      0       0       0                  
               C12     C12     C11      0       0       0                  
                0       0       0      C44      0       0                  
                0       0       0       0      C44      0                  
                0       0       0       0       0      C44                 

    Elastic constant (stiffness) matrix in GPa:                             

        90.4        80.5        80.5         0.0         0.0         0.0
        80.5        90.4        80.5         0.0         0.0         0.0
        80.5        80.5        90.4         0.0         0.0         0.0
         0.0         0.0         0.0        47.0         0.0         0.0
         0.0         0.0         0.0         0.0        47.0         0.0
         0.0         0.0         0.0         0.0         0.0        47.0


    Elastic compliance matrix in 1/GPa: 

     0.06894    -0.03248    -0.03248     0.00000     0.00000     0.00000
    -0.03248     0.06894    -0.03248     0.00000     0.00000     0.00000
    -0.03248    -0.03248     0.06894     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.02127     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.02127     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000     0.02127

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    Voigt bulk  modulus, B_V =    83.82  GPa
    Voigt shear modulus, G_V =    30.18  GPa

    Reuss bulk  modulus, B_R =    83.82  GPa
    Reuss shear modulus, G_R =    10.65  GPa

    Hill bulk  modulus,  B_H =    83.82  GPa
    Hill shear modulus,  G_H =    20.42  GPa

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    Voigt Young modulus,  E_V =    80.85  GPa
    Voigt Poisson ratio, nu_V =     0.34

    Reuss Young modulus,  E_R =    30.65  GPa
    Reuss Poisson ratio, nu_R =     0.44

    Hill Young modulus,   E_H =    56.65  GPa
    Hill Poisson ratio,  nu_H =     0.39

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    Elastic Anisotropy in polycrystalline, AVR =   47.840 %

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    Eigenvalues of elastic constant (stiffness) matrix:   

             9.9
           251.5
             9.9
            47.0
            47.0
            47.0

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