[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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