It is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.To know more information, click here.
Built on: GNU Programming Enviornment-6.0.4
To load the module
module load espresso/6.1/gcc-6.1.0
To check Environmental paths
module show espresso/6.1/gcc-6.1.0
Executable Binary : pw.x
Note : Mention OMP_NUM_THREADS to 1 (or more if needed) – do not leave as default in the job script.
Report Problems to:
If you encounter any problem in using this software please contact System Administrators in #103