UT theoretical chemistry code forum

What are about the distances of the image 4 to 3 and 5?
Have you check the conformation of 4 image? It seems to be reasonable?

I have read the paper Theoretical Calculations of Dissociative Adsorption of CH4 on an Ir(111) Surface authored by Graeme in PRL. In this paper, dimer method is applied basing on NEB calculation. So, why not CNEB was employed to find the saddle point? As a starting point, what is about the covergent...

Thanks for your respondence.

For a standard vtstcode included vasp, the forces in the OUTCAR may be read like below: NEB: the previous image is higher in energy: F NEB: the next image is higher in energy : F NEB: image is at an extrema NEB: diff energy (min, max): 762.479528 762.479528 NEB: forces: par spring, perp REAL, dneb 3...

How does the FMAGFLAG changes the convergent forces criterion?

It is really necessary to set FMAGFLAG tag in INCAR for a ClNEB run?

How to set this tag? FMAGFLAG = .TRUE.?

You should download vtstoolcode to your vasp src dirctory and recompile the codes again.

That may be due to the interval between images are too large.

Can some one give me advice on my calculation? My INCAR: ISTART = 1 ICHARG = 1 ENCUT = 480 EDIFF = 1E-4 NELM = 10 EDIFFG = -0.05 #NPAR = 2 NSW = 50 IBRION = 3 #LORBIT = 10 NELMIN = 3 #NFREE =10 LREAL= Auto ISMEAR = 0 LMAXMIX = 6 SIGMA = 0.2 ALGO = F POTIM = 0 ! to test the POTIM tag in the OUTCAR #M...

neb.dat: 0 0.000000 0.000000 0.007661 0 1 0.595791 0.054466 -0.383753 1 2 1.215026 0.278019 -0.016640 2 3 3.671896 0.281341 -1.341445 3 4 6.172996 0.194630 -0.122926 4 5 8.459793 -0.242267 -0.004356 5 output of nebef.pl 0 0.00000000 -649.51444400 0.00000000 1 0.04869700 -649.45997800 0.05446600 2 6....

I have check the code nebbarrier.pl, where I can find the $force='grep "NEB: projections" $directories[$i]/OUTCAR | tail -1', and then @force=split(/\s+/,$force); $force=$force[@force-1]; In one of my OUTCAR, the line "NEB: projections" read like : NEB: projections on to tangent ...

In this thread http://theory.cm.utexas.edu/forum/viewtopic.php?f=2&t=837 Graeme said the second column for nebef.pl output is the forces projected along the reaction pathway. But, as mentioned above, it is right exactly? I have checked the nebef.pl script and found that the second column is the ...

Strator, I have the same problem. Have you got your answer?

I have read G. Henkelman's two papers on CNEB publised in 2000, and several posts in this forum. I am still confusing on what the forces convergent criterion standing for. In the screen output when running the nebef.pl, The second column sem to be the forces from /grep "max atom" OUTCAR/. ...

It really do.

hehe. This question is seem to be a joke.

Thanks! I think it is what I need to do.