The Easy Installation and Execution of the code Elastic1.0

Download the full version of the code Elastic1.0 from the link below:

4shared : Elastic1.0

Google.drive : https://drive.google.com/open?id=1BsupEAiBuio06HzBBYJuz2i2cNlUcV2Z

Installation:

- Copy the repertory Elastic1.0 into the Home repertory

- Open the bashrc file
username@machinename:~/C_2nd$ gedit ~/.bashrc

- Add the following line:
  export ElaSticROOT=/home/username/ElaStic_1.0
- Reload with the following command:
username@machinename:~/C_2nd$ source ~/.bashrc

Execution:

  Change to the Elastic1.0 repertory and run these commands for permission:

chmod +x ElaStic_Setup
chmod +x Elastic_submit_WIEN2k_init.sh
chmod +x Elastic_submit_WIEN2k.sh
chmod +x ElaStic_Save_Clean_WIEN2k
chmod +x ElaStic_Analyze
chmod +x WIEN2K_init_lapw_silent

- Create the .machines file and put it in the desktop (The file will be invisible)

- Download the struct file of the example of Diamond (C_2nd ) from the link below:

C_2nd.struct

- Create a directory and name it C_2nd and put the struct file into it.

- In the terminal run

username@machinename:~/C_2nd$ $ElaSticROOT/ElaStic_Setup
 
Which DFT code would you like to apply for the calculations? 
     exciting  ---------=>  1                                     
     WIEN2k    ---------=>  2                                     
     Quantum ESPRESSO --=>  3
>>>> Please choose (1, 2, or 3): 2
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 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

Number and name of space group: 227 (F d -3 m) [origin choice 2] 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: 0.05 The maximum Lagrangian strain is 0.05

>>>> Please enter the number of the distorted structures [odd number > 4]: 11 The number of the distorted structures is 11

- List the new directories and files that the script ElaStic_Setup has generated:
username@machinename:~/C_2nd$ ls
C_2nd.struct  Distorted_Parameters  Dst01  Dst02  Dst03  INFO_ElaStic  Structures_WIEN2k
- List the contents of the subdirectory Dst01 that ElaStic_Setup has generated:
username@machinename:~/C_2nd$ ls Dst01
Dst01_01  Dst01_02  Dst01_03  Dst01_04  Dst01_05  Dst01_06  Dst01_07  Dst01_08  Dst01_09  Dst01_10  Dst01_11
- Initialize all the directories from the home directory 

(we have added a new script for that purpose to make the operation easiest:
username@machinename:~/C_2nd$ $ElaSticROOT/Elastic_submit_WIEN2k_init.sh
  
- Run the calculations with:
username@machinename:~/C_2nd$ $ElaSticROOT/ElaStic_submit_WIEN2k.sh
- Analyze the calculation (You need to install the package tcsh 

username@machinename:~/C_2nd$  $ElaSticROOT/ElaStic_Save_Clean_WIEN2k 
username@machinename:~/C_2nd$  $ElaSticROOT/ElaStic_Analyze
- Edit ElaStic_2nd.in
username@machinename:~/C_2nd$  gedit ElaStic_2nd.in 
Change

Dst01     eta_max     Fit_order
Dst02     eta_max     Fit_order
Dst03     eta_max     Fit_order

to

Dst01     0.05     6
Dst02     0.05     6
Dst03     0.05     6

then save the changes.

- Calculate the elastic constants and moduli
username@machinename:~/C_2nd$ $ElaSticROOT/ElaStic_Result
- Check the results in the file C_2nd.out
Parameter | Calculated (GPa) | Experimental (GPa)
C11       | 1099.5           | 1076
C12       | 131.8            | 125
C44       | 589.8            | 577
B0        | 454.35           | 452