Elastic Constants

 

Please Use the Elastic software interface to QE.
Please follow the steps:
1. Install elastic package and give the path as mentioned in the software.
2.Add all the executables to ~/.bashrc
     export ElaSticROOT=/home/prakash/Software/ElaStic_1.1
    export python=python3
    PATH="/usr/lib/python3/dist-packages:$PATH"
    export PATH=$PATH:$ElaSticROOT:.

3.Prepare one of your optimized input file (i.e, scf.in)
4. ElaStic_Setup_Espresso
please enter the values when it is requested.
5. I will create Dst01 and Dst 02 (i.e, stress and strain method)
6. Then run QE calculations for each distortion.
8.Just come main directory and run executable :> Elastic_Analyze
9. It will create Elastic.2nd.in 
10. enter eta_max and polynomial fit order and Run
11..Elastic_Result
12. Elastic_2nd_out file will be generated and it consists of all of your results.
All the best.