[Pw_forum] Problem with NEB Images (vers. 4.3.1)

[Vic Bermudez]

Hello,

	I'm attempting, for the first time, to do a NEB calculation (using QE 4.3.1). The
attached is simply a test run for an HF molecule reacting with an SiOH group on a
SiC(0001) surface. The NEB job submission script (attached) correctly copies the first
image to the .in file (see attached). However, what gets passed to pw_x is a modified
structure where some of the surface atoms have been switched around. As can be seen in the
PW.out file, the F atom has changed places with an H that was in an SiOH group, and the O
atom in an SiOH has changed places with the H in the HF molecule. Naturally, the
calculation doesn't work very well with this modified starting structure. The rest of the
structure seems to be OK, i.e., nothing has changed between the .in file and the starting
structure in the .out file. Nothing like this happens when doing an ordinary pw-x 'relax'
or 'scf' calculation.
	Has anyone seen this sort of behavior before ?  I've looked for, and not found, anything
relevant in previous postings.

	Thanks,
	Vic Bermudez

************
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

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