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DFT-D3 documentation

This commit is contained in:
Ivan Carnimeo 2024-08-19 12:14:01 +02:00
parent c76507d0e0
commit 7e7bbae0ea
2 changed files with 4 additions and 1 deletions
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2
PP/Doc/INPUT_D3HESS.def
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@ -19,6 +19,8 @@ input_description -distribution {Quantum ESPRESSO} -package PWscf -program d3hes
(3) run phonon
Please note that filhess in d3hess input and dftd3_hess in phonon input, if given, should match.
Please also note that second derivatives of the three-body term of d3 dispersion are not implemented,
and phonon calculations with d3 should be run with dftd3_threebody=.false. in the SCF.
@b {Structure of the input data:}
============================

3
dft-d3/core.f90
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@ -4028,7 +4028,8 @@ contains
real(wp) :: res1, res2, gnorm_supercell
if(num) Call errore('pbcgdisp', 'Atom displacement not implemented with numerical forces', 1)
if(.not.noabc) Call errore('pbcgdisp', 'Atom displacement not implemented with the threebody term', 1)
if(.not.noabc) Call errore('pbcgdisp', 'Atom displacement not implemented with the threebody term ' // &
' (set dftd3_threebody=.false. for phonon calculations)', 1)
ns = shape(g_supercell_)
g_supercell( -ns(1)/2:ns(1)/2, -ns(2)/2:ns(2)/2, -ns(3)/2:ns(3)/2, 1:ns(4), 1:ns(5) ) => g_supercell_