Hi,
I'm not sure I understand your message correctly.
You are saying in WIEN2k_06 there was this error and the first local
orbital was not taken into account properly ???
What about WIEN2k_12 ?? Is the error still present or not ??
At least in _12 I do not have a do-loop 278 and lines
Envoyé de mon iPad
Le 3 mai 2013 à 00:52, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit :
Hi,
I'm not sure I understand your message correctly.
You are saying in WIEN2k_06 there was this error and the first local orbital
was not taken into account properly ???
What about
: [Wien] a possible bug in hamilt.F (local-local part)
Hi,
I'm not sure I understand your message correctly.
You are saying in WIEN2k_06 there was this error and the first local
orbital was not taken into account properly ???
What about WIEN2k_12 ?? Is the error still present or not ??
At least
Envoyé de mon iPad
Le 3 mai 2013 à 00:52, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit :
Hi,
I'm not sure I understand your message correctly.
You are saying in WIEN2k_06 there was this error and the first local orbital
was not taken into account properly ???
What about
Dear Peter and Wien users,
I noticed a potential bug in hamilt.F. The matrix misses one row.
In _06 version, (same with _12 version (Line 901-904)
DO 278 J = NV + NNLO - (MO1+L) -
(2*L+1)*(JEQO-1) - (jlo-jlop)*(2*l+1)*mult(jneq), NV + NNLO
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