Hi,
I've installed DFTD3 and am attempting to make sure it's installed correctly, so I've been attempting to reproduce slide 20 of F. Tran's 2015 WIEN2k workshop. Are the cells in this slide held to a constant volume as the interlayer distance is changed, or is the unit cell volume changing as well? I've tried calculations with the PBE functional both ways, with and without DFTD3, I can't reproduce this figure.

If I hold the volume constant and change the interlayer spacing, I get something resembling the PBE+D3 line in total energy, with and without DFTD3 (assuming :ENE = :ENE(no dispersion corrections) + :EDFTD3). If I simply change the interlayer spacing I get a monotonic decrease in total unit cell energy with increasing spacing without the minimum shown in the slide both with and without :EDFTD3. For both cases, :EDFTD3 is about -0.03 -- -0.04 Ry.

Alternatively, since :EDFTD3 matches the output in case.scfdftd3, should I simply ignore the issue and assume things are working well?
Regards,
Tristan
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