[Wien] Small bug with hybrid functionals
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Tue Nov 18 16:07:04 CET 2014
Dear WIEN2k users,
There is a bug in the file calc_cnk.F in $WIENROOT/SRC_hf/
To fix the bug you need to remove the sign "-" as follows:
tauinv(1:3,(nsym+1):nsyminv) = -tau(1:3,1:nsym)
has to be replaced by
tauinv(1:3,(nsym+1):nsyminv) = tau(1:3,1:nsym)
This bug concerns only systems with very particular symmetry and would
probably lead to a crash of the calculation.
F. Tran
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