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?
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