UT theoretical chemistry code forum

I was worried in the beginning, but later found out that all the "vproj" calls are projecting forces on to a unit vector (tangent direction), except in dneb. So dneb was totally messed up, but the regular (ss)neb was good.

SSDimer is only available in our TSASE package, not in the VTSTCODE. TSASE can invoke VASP as calculator too, but I strongly recommend trying an empirical potential first because SSDimer searches are really expensive.

See the page here for more details:
http://theory.cm.utexas.edu/tsase/ssdimer ...

Yes, you are right. It is the problem of "atom_style charge". LAMMPS_EON.cpp sets "atom_style atomic" before reads in the in.lammps file.

I followed the instruction on this page and it works now:
http://theory.cm.utexas.edu/eon/lammps_ ... -potential

The command to compile lammps library was updated:
make serial mode=lib

For the bb_dvmax, the ideal value is close to the lowest barrier height so that hyper potential energy surface (original plus bias) is as flat as possible. If bb_dvmax is set too high, it will prohibit efficiently sampling of boost factor in the reactant state. That means you may easily see a ...

The ssdimer module needs atoms.get_cell() and atoms.get_stresses(). If the calculator does not support stress calculation, the program dies when calling atoms.get_stresses().

Can you post the results of atoms.get_stresses() for these two modes?

Usually the ss-dimer part is independent of the calculator. What is the difference between the two modes in GPAW? Do they both have the same format of stress in the output?

I have seen that V(III) and V(IV) only differ in Bader charge by 0.08 to 0.15 depending on the local environment. See Table 2. on page 3093 of the following paper:
http://theory.cm.utexas.edu/henkelman/pubs/xu14_3089.pdf
The difference between O- and O2- is more obvious.

The on-site occupancy or ...

In that case, you may want to push the initial guess a little further from the reactant minimum. It is better to start outside the concave region to get rid of those concerted mode.

In sum, try a better initial guess. At the same time, set a tighter rotation convergence: rotationMax = 20, phi_tol=3

The dimer wouldn't stop if the curvature is positive. In your post, the last step (step 7) has a negative curvature. You can set a tighter convergence criteria, for example 0.03, to let the dimer run more steps.
For the first few steps the curvature is positive and the force is small, which ...

I think "charge transfer" here means charge distribution differences between Ni atom in the compounds and Ni atom in vacuum. If you already know the orbital occupations of isolated Ni atom, you just need to calculate the occupation numbers in the compound.

For the density matrix, the diagonal ...

Currently, doslplot.pl only supports LORBIT=10.
To analyze LORBIT=11 results, the variable $col (column number to be printed) has to be adjusted in the script.

Here we go. See the attachment for the example of the CdSe wurtzite to rock salt transition in a unit cell.

SSNEB is also available in TSASE, which is more handy: http://theory.cm.utexas.edu/henkelman/code/tsase.php
An example folder can be found when checked out.

The initial and final structures are not changed during SSNEB calculations. OUTCARs are copied to these two folders, so it is not SSNEB's problem.
But with PSTRESS, enthalpies in OSZICARs should be used instead of energies in OUTCARs in neb.dat. Be careful with nebbarrier.pl which reads energies ...

The default is LCLIMB = True
You did not set LCLIMB = False, so these results are expected.