[Wien] Warning force
Gilles Hug
gilles.hug at onera.fr
Thu Apr 5 08:49:53 CEST 2007
Hi all Wienners,
I have this warning, I've never seen before.
The message is wrong since atom 1 can has a free parameter along z.
The message is inconsistent with subsequent force printing in the
listing.
I appeared at the end of a mini cycle. and persist even after doing
an x dstart.
I am puzzled.
Regards,
Gilles
:WARN : X-FORCE for atom 1 is not zero as required by symmetry:
0.0010
:ENE : *WARNING** TOTAL ENERGY IN Ry = -7954.652804
TOTAL FORCE IN mRy/a.u. = |F| Fx
Fy Fz
:FOR001: 1.ATOM 0.881 0.000
0.000 0.881
:FOR002: 2.ATOM 0.000 0.000
0.000 0.000
:FOR003: 3.ATOM 0.000 0.000
0.000 0.000
TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001: 1.ATOM 0.000
0.000 0.881
:FCA002: 2.ATOM 0.000
0.000 0.000
:FCA003: 3.ATOM 0.000
0.000 0.000
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM 0.000000000 0.000000000
0.881000000
:FGL002: 2.ATOM 0.000000000 0.000000000
0.000000000
:FGL003: 3.ATOM 0.000000000 0.000000000
0.000000000
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