====== QuantumESPRESSO ======

**QuantumESPRESSO** is a software module available on **Comet**.

===== QuantumESPRESSO overview =====

To access **QuantumESPRESSO** on Comet, run ''module load QuantumESPRESSO''. This will load the //default// version of **QuantumESPRESSO**.

An overview of the module information is shown below (''module -r spider ^QuantumESPRESSO$''):

<code lang=text>
  QuantumESPRESSO: QuantumESPRESSO/7.4-foss-2024a
    Description:
      Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the
      nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). 

    This module can be loaded directly: module load QuantumESPRESSO/7.4-foss-2024a

    Help:
      
      Description
      ===========
      Quantum ESPRESSO  is an integrated suite of computer codes
      for electronic-structure calculations and materials modeling at the nanoscale.
      It is based on density-functional theory, plane waves, and pseudopotentials
      (both norm-conserving and ultrasoft).
      
      More information
      ================
       - Homepage: https://www.quantum-espresso.org
</code>

If there are multiple versions of **QuantumESPRESSO** listed, then you can load a //specific// version as follows:
<code lang=bash>
$ module load QuantumESPRESSO/version_string
</code>

You can find the most //up to date information// whilst logged on to Comet by running ''module -r spider ^QuantumESPRESSO$''.

----

===== QuantumESPRESSO Help =====

The module **QuantumESPRESSO** has the following embedded help text (''module help QuantumESPRESSO''):

<code lang=text>Description
===========
Quantum ESPRESSO  is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).

More information
================
 - Homepage: https://www.quantum-espresso.org

</code>

----

===== QuantumESPRESSO Dependencies =====

The //default// version of the module **QuantumESPRESSO** has the following dependencies:

   * foss/2024a
   * HDF5/1.14.5-gompi-2024a
   * ELPA/2024.05.001-foss-2024a
   * libxc/6.2.2-GCC-13.3.0

----

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