[Q-e-developers] EPR & NMR capabilities in Quantum Espresso

[Davide Ceresoli]

 > From: "Yang, Ping" <Ping.Yang at pnl.gov>
 > Subject: [Q-e-developers] EPR & NMR capabilities in Quantum Espresso
 >
 > Dear QE developers,
 >
 >  We are interested in calculating  EPR and NMR properties of a
 > molecular crystal which contains multiple anti-ferromagnetically
 > coupled electrons. From the website of Quantum Expresso, EPR g-
 > tensors and NMR chemical shift can be calculated by the GIPAW
 > package.   However, the web server of the GIPAW seems down. Is it
 > possible to compute A-tensor and Q-tensor for an open-shell system
 > using QE?
 >
 > Thanks for your help,
 >
 > -Ping Yang
 >
Yes, it is possible. I assume your are using the ADF terminology:
the A-tensor and Q-tensor can be calculated respectively by
job='hyperfine' and job='efg' in the GIPAW input file.

Davide

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    Davide Ceresoli <davide.ceresoli at materials.ox.ac.uk>
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