My Community

Hi all,

During NEB calculation I have the following sequence of positions of moving ion (one string - one NEB image):

Al 0.496169458454705 0.261491602987956 0.246434308858289 1.0
Al 0.562253966409587 0.297903116993185 0.235327092088012 1.0
Al 0.600160853690251 0.358254677891848 0.193806842846654 1.0
Al 3.488250945531707 1.904314492470394 0.906161092381609 1.0
Al 0.391983321133138 0.427215096213613 0.299080914062370 1.0
Al 0.778763187466202 0.395118855883776 0.214191096405040 1.0
Al 0.871306524722124 0.388937830549402 0.210818689753338 1.0


As you can see, the 4th line has the coordinates much larger than 1. How is it possible?

Many thanks for your replies.

The problem, mentioned above, is accompanied by error messages:

22 F= -.12880907E+04 E0= -.12880406E+04 d E =-.165402E-01
summed vel is now -2.927345865710862E-018 -1.626303258728257E-018
3.252606517456513E-019
quench: g(F)= 0.798E+06 g(S)= 0.000E+00 dE (1.order)=-0.159E+07
bond charge predicted
N E dE d eps ncg rms rms(c)
internal ERROR SETYLM_AUG: -68 86 508 92
internal ERROR SETYLM_AUG: -64 86 508 96
-65 85 85
internal ERROR SETYLM_AUG: -67 86 508 93
-68 85 85
internal ERROR SETYLM_AUG: -65 86 508 95
-66 85 85
-69 85 85
internal ERROR SETYLM_AUG: -70 86 508 90
............

Despite of the error, the calculation seems still to run but without any output (i wait a few days). The similar problem was mentioned here: http://theory.cm.utexas.edu/forum/viewtopic.php?t=998 but no answers...