Himachal_NMM_22

This repo contains information and tutorials Nano Materials Modelling April 18-21, 2022 at Swami Vivekanand Government College Kallri, Ghumarwin, Distt. Bilaspur Himachal Pradesh - 174021, India. Please stay tuned for more information to be added soon. To download all the contents of this repo please issue the following command on the storage0 folder of the Supercomputer.

git clone https://github.com/rpadhikari/Himachal_NMM_22.git

After the successful download please issue the series of commands as below:

Optimizing the lattice of Si crystal (in Diamond structire)

study the README file in each folder as needed

cd alat chmod a+x alat.sh # change the file permission to run sbatch run.slurm # submit the job on Supercomputer squeue # monitor the job status gnuplot spline.plot # generates the cubic spline fitting gnuplot alat.plot # plots the total energy vs lattice constant

copy the plot to your local machine and open using Adobe reader

Identify the lattice value corresponding to minimum energy.

Other folders follow similarly

-Rajendra Adhikari