UT theoretical chemistry code forum

??? There is no reason to build a different vasp version. The VTST code builds with vasp.6.4.3. This is likely a small problem in your build that can be easily fixed.

Ok, let's start with the first issue.

(1) download a clean version of the vtstcode and copy it from the vtstcode6.4.3 directory to your src directory. Check that it has version 4.2 listed in chain.F: VTST: version 4.2, (11/09/24)

(2) edit your src/.objects file to include the new objects, for ...

Ok, I am a complete idiot and I apologize for wasting your time here. This is all to do with a failure in my code update.

Please check out version 204, which should have a chain.F with a version: VTST: version 4.2, (11/09/24)

Hopefully this all works now. I appreciate your help to fix this.

If you can send me your chain.F and .objects file, I can take a look. Maybe also main.F.

do you need continuation \ marks after the object file lines?

This is what I have:

VTST_OBJS = bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o \
pyamff_fortran/*.o ml_pyamff.o \
opt.o

...
hamil.o \
$(VTST_OBJS) \
constrmag.o \
...

Ah, this is crazy making - your script looks perfect.

Ok, I hate to suggest this again: you did a 'make veryclean' before the build?

Just to double check, do: "rm -rf build'

and "grep -i chain_stress" src/chain.F

and make sure that you see:

SUBROUTINE chain_stress( stress )
END SUBROUTINE ...

Thanks for reporting. Can you try some basic things and do a make clean, then make sure that you are getting the code from the vtstcode6.4.3 directory, and then if it still fails, report the error.

I just don't understand where this concern is coming from. A first order saddle is defined as a point on the potential with zero force and one negative mode. There can be lots of other points on the potential surface with lower negative modes - but who cares?

To your other question: you can ...

I don't see any problem with configurations away from the TS having higher or lower negative curvatures. I can think of situations where either case will occur.

It should be good now.

V2.04 (11/09/24) released.
- updated for vasp.6.4.3

I believe this is not related to the Bader code. There is some problem with the interpretation of your cube file. In fact, the cube file looks strange to me - the charge density values are all in a single column instead of multiple columns, as expected in a cube format.

wait - bug, give me another day

ok, done

I should have this done tonight - sorry for the delay.