Quantum ESPRESSO
What is Quantum ESPRESSO?
What is Quantum ESPRESSO?
"Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling" (Wikipedia). In short, this software is used to perform complex modeling of electron configurations, and chemicals in general.
How is Quantum ESPRESSO loaded?
How is Quantum ESPRESSO loaded?
The below can be used to view all of the installations of Quantum ESPRESSO on a particular system, where this example uses Coeus.
$ module avail |& grep -i quantumespresso
Chemistry/QuantumEspresso/6.4.1/mvapich2-2.2-psm/gcc-7.2.0
How is Quantum ESPRESSO invoked?
How is Quantum ESPRESSO invoked?
To invoke one of the Quantum ESPRESSO binaries, use the below. For more, refer to Quantum ESPRESSO's documentation.
$ module load Chemistry/QuantumEspresso/6.4.1/mvapich2-2.2-psm/gcc-7.2.0
$ bands.x