UT theoretical chemistry code forum

I am trying to check if Cl-NEB is installed properly.

I tried to check if the climbing-NEB function is installed properly by following the directions from the previous post : viewtopic.php?f=2&t=65

when I type in "strings vasp | grep neb", I get the following output:

NEB: diff energy (min, max): NEB: no climbing image found(3F13.5)neb.f90
NEB: forces: par spring, perp REAL, dneb
Error reading item 'SPRING' from file INCAR.Error reading item 'LCLIMB' from file INCAR.Error reading item 'LTANGENTOLD' from file INCAR.Error reading item 'LDNEB' from file INCAR.LError reading item 'LDNEBORG' from file INCAR.Error reading item 'EFIRST' from file INCAR.INCAR=#;FError reading item 'ELAST' from file INCAR.SPRINGLCLIMBLTANGENTOLDLDNEB(A5,A16,L7)LDNEBORGEFIRST(A5,A16,F14.6)NEB:ELASTneb.f90ERROR: image mode number of ions wrongw

Since there is a reference to "LCLIMB", it would seem that it is installed, but when I type in "nm vasp | grep -i neb", I get the following :

00000000 A ..Dm_neb
08167210 T neb_
087b38a0 B neb_4_
087b37f0 B neb_6_
08169a70 T neb_neb_init_
08167220 T neb_neb_step_
0816b600 T neb_return_unit_
0816b500 T neb_set_pbc_
0816b700 T neb_set_unit_
0816b810 T neb_vproj_

in the binary files, I do not see any reference to lclimb. Is this a problem.?

I can see that the INCAR parameters are being uploaded because in the OUTCAR file, somewhere near the beginning, the following is being printed:

VTST: version 2.03d, (02/18/09)
CHAIN: initializing optimizer
OPT: Using VASP QUASI-newton optimizer
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
NEB: EFIRST -320.982862
NEB: ELAST -321.063451

I know the image that I am looking at is the transition state, because the following is printed:
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): 0.556004 0.605003

What worries me is that when I type "grep climb OUTCAR", nothing is returned. I was using the climbing function on a previous cluster and when "grep climb OUTCAR" was typed, the output would be "node is climbing" for the climbing image.

Thanks for your help!

It looks fine to me. We may have changed the output at some point to
NEB: image is at an extrema
instead of explicitly saying that the image is the climbing image.

We'll add a message like then in the next update -- it makes sense to have one.