QuantumATK > Plugin Development

Quantum espresso import/export plugin

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There is now a new plugin which can import and export the geometry from  PWSCF.

The plugin is installed by opening the addon manager (via help menu in VNL) and install the plugin called espresso filters.
You can now import/export pwscf geometries in the new builder.
Please post if you find any problems/structures that are not imported/exported correctly

There is improved support for Quantum Espresso in ATK-2015 to be released soon, and there is a short tutorial:


Could anyone please tell me how to export Quantum Espresso input file with the ATOMIC_POSITIONS in {crystal} instead of {alat} ?

Jess Wellendorff:
You can't. The exporter only uses alat units, which is also the default when Quantum Espresso reads the input file.

Anders Blom:
You can always rewrite the plugin slightly yourself to support this, I guess. The code is on lib/{python2.7}/site-packages/AddOns/QuantumEspressoPlugins in the installation.


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