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Quantum ESPRESSO: Difference between revisions
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specifically, the r2r4 parameter in the source code file <code>dft-d3/core.f90</code>. | specifically, the r2r4 parameter in the source code file <code>dft-d3/core.f90</code>. | ||
The correct value should be 10.15679528, not 0.15679528. | The correct value should be 10.15679528, not 0.15679528. | ||
The error has been | The error has been confirmed by the QE developers to exist in all versions from 6.2.1 to 7.1. | ||
[https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42277.html | <ref>[https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42277.html "Wrong r2r4 value for Ba in the dft-d3 code", Quantum ESPRESSO mailing list, 2022 July 9].</ref> | ||
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