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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Parsing of PwCalculation fails for vc-relax run with LDA+U with v5.0.2 #9

Closed sphuber closed 7 years ago

sphuber commented 7 years ago

When running pw.x (tested on v5.0.2) in vc-relax mode with LDA+U the parser will use the Forces acting on atoms mark to start parsing atomic forces. However, due to the LDA+U switch, directly after this line, output related to Hubbard U is printed instead of the atomic forces, causing the parsing to fail.

This seems to be particular to v5.0.2 and so it might not be worth to fix it as it is such an old version. The problem is verified to be non existent for Quantum ESPRESSO v6.1

sphuber commented 7 years ago

Since Quantum ESPRESSO v5.0.2 is really old, we are not going to support it