Quantum ESPRESSO

Software 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).

Homepage: www.quantum-espresso.org/

NSC documentation

Available Modules

7.3-hpc1-intel-2023a-eb

Standard installation of Quantum ESPRESSO version 7.3.

Load with:

[user@system ~]$ module load QuantumESPRESSO/7.3-hpc1-intel-2023a-eb

Config and build options

Compiled with OpenMP and includes wannier90 v. 3.1.0, WanT, and EPW v. 5.8.

Most standard tests pass

Online documentation

http://www.quantum-espresso.org/resources/users-manual

7.2-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Standard installation of Quantum ESPRESSO version 7.2.

Load with:

[user@system ~]$ module load QuantumESPRESSO/7.2-nsc1-intel-2018b-eb-compat-el7

Config and build options

Compiled with OpenMP and includes wannier90 v. 3.1.0, WanT, and EPW v. 5.7.

All standard tests pass (one failed for EPW)!

Online documentation

http://www.quantum-espresso.org/resources/users-manual

7.1-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Standard installation of Quantum ESPRESSO version 7.1.

Load with:

[user@system ~]$ module load QuantumESPRESSO/7.1-nsc1-intel-2018b-eb-compat-el7

Config and build options

Compiled with OpenMP and includes wannier90 v. 3.1.0, WanT, gipaw, EPW v. 5.5, and Yambo v. 4.5.2.

All standard tests pass!

Online documentation

http://www.quantum-espresso.org/resources/users-manual

7.0-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Standard installation of Quantum ESPRESSO version 7.0.

Load with:

[user@system ~]$ module load QuantumESPRESSO/7.0-nsc1-intel-2018b-eb-compat-el7

Config and build options

Compiled with OpenMP and includes wannier90 v. 3.1.0, WanT, gipaw, EPW v. 5.4.1, and Yambo v. 4.5.2.

All standard tests pass!

Online documentation

http://www.quantum-espresso.org/resources/users-manual

6.8-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Standard installation of Quantum ESPRESSO version 6.8.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.8-nsc1-intel-2018b-eb-compat-el7

Config and build options

Compiled with OpenMP and includes wannier90 v. 3.1.0, WanT, gipaw, EPW v. 5.4, and Yambo v. 4.5.2.

All standard tests pass!

Online documentation

http://www.quantum-espresso.org/resources/users-manual

6.7-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.7.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.7-nsc1-intel-2018b-eb-compat-el7

6.6-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.6.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.6-nsc1-intel-2018b-eb-compat-el7

6.5-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.5.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.5-nsc1-intel-2018b-eb-compat-el7

6.4-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.4.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.4-nsc1-intel-2018b-eb-compat-el7

6.3-nsc2-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.3.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.3-nsc2-intel-2018b-eb-compat-el7

6.3-nsc1-intel-2018a-eb

Installation of Quantum ESPRESSO version 6.3.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.3-nsc1-intel-2018a-eb

6.1-nsc1-intel-2018a-eb

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.1-nsc1-intel-2018a-eb

6.4.1-nsc1-intel-2018b-eb-compat-el7

Note: This module uses an EL7 compatibility container.

Installation of Quantum ESPRESSO version 6.4.1.

Load with:

[user@system ~]$ module load QuantumESPRESSO/6.4.1-nsc1-intel-2018b-eb-compat-el7