about NEB convergence
Posted: Thu Jan 03, 2008 8:40 am
Hi,
I have done the neb calculation wth vasp, now the result is as below. In this calculation, only one intermediate is inserted, and the LCLIMB is set as true. Can anyone help me to check whether this result is right?
NEB: forces: par spring, perp REAL, dneb 9.233748 5.664520 0.000000
NEB: distance to prev, next image, angle between 2.226978 4.073728 50.705559
NEB: projections on to tangent (spring, REAL) 9.233748 1.257038
FORCES: max atom, RMS 3.969598 1.184394
FORCE total and by dimension 5.802321 3.197511
I have done the neb calculation wth vasp, now the result is as below. In this calculation, only one intermediate is inserted, and the LCLIMB is set as true. Can anyone help me to check whether this result is right?
NEB: forces: par spring, perp REAL, dneb 9.233748 5.664520 0.000000
NEB: distance to prev, next image, angle between 2.226978 4.073728 50.705559
NEB: projections on to tangent (spring, REAL) 9.233748 1.257038
FORCES: max atom, RMS 3.969598 1.184394
FORCE total and by dimension 5.802321 3.197511