- General Information
- Usage on Vilje
- Test case: Example 4 from the source code distribution
- Further Information
Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale
Usage on Vilje
Load the espresso module to use Quantum Espresso on Vilje, e.g.:
Sample Quantum Espresso Job Script
Test case: Example 4 from the source code distribution
This is an example in which the Born effective charge for Pb in perovskite PbTiO3 is calculated.
See the README file for a detailed description of this test case.
Unpack the test case files
nn1234kwith your project account number in the
run.pbsjob script, and submit the job to the queuing system
- When the job has finished, check the output file and compare with the output in the reference directory.
- See the Quantum Espresso Documentation web page