[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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