[QE-users] Question on the handling of the analytical gradients in vc-relax calculations

[erik.hansen at dlr.de]

Dear all,



I am contacting you as I am currently working with Quantum ESPRESSO at the code level, and I am interested in understanding a specific aspect of the underlying algorithms of the software package.



Specifically, I would like to know how the analytical gradient is handled during a vc-relaxation calculation. The pseudopotential part of the gradient contains reciprocal lattice vectors G. Is the dependence of the cell vectors on the G vectors taken into account when the cell vectors change? If so, how is this coupling explicitly treated? Are Cartesian coordinates used for this part of the calculation?



Thank you in advance for assistance,

Best regards,

Erik Hansen



--------------------------

Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)

German Aerospace Center

Institute for Frontier Materials on Earth and in Space | Linder Höhe | 51147 Köln | Germany



M.Sc.  Erik Hansen (he/him) | Researcher

Telephone +49 123 123-4567 | erik.hansen at dlr.de<mailto:erik.hansen at dlr.de>

Feel free to let me know which pronouns you would like to be addressed with.

DLR.de<http://www.DLR.de/>



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