Hi,
I want to obtain possible different structure between two different structures of minimum energies using Nudge Elastic Band theory. Can someone share any tutorial on that how to perform these calculations with some simple structures?
Thanks
Hello,
Have a look at the Abinit test files, in particular test v10[83], whose input file can be found in the abinit source directory at ~abinit/tests/v10/Inputs/t83.abi
Some important input variables for NEB calculations are:
#Definition of the PATH to explore
xred_img1 0.0 0.0 0.0 # Starting point
1/2 1/2 1/2
xred_lastimg 0.0 0.0 0.0 # End point (distorded positions)
3/2 1/2 1/2 # Atom 2 has moved#Nudged Elastic Band parameters
imgmov 5 # Select NEB method
neb_algo 1 # Improved-tangent NEB
neb_cell_algo 1 # Generalized Solid-State NEB
mep_solver 0 # Use steepest-descent as diff. equation solver
fxcartfactor 0.8 # Scaling factor for the steepest-descent algo
nsym 1 # For NEB to work properly
nimage 7 # 7 images along the PATH
dynimage 0 5*1 0 # First and last images are fixed
ntimimage 10 # Max. number of NEB steps
tolimg 5.0e-04 # Tolerance on energy to converge NEB
Hi Antonius,
Thanks for your valuable response. I tried some from the available tutorials of parallelism. I faced an error like this -
m_splines.F90
Fatal Error
I didn’t understand what does it mean and why is this happening. All I changed is a different cell parameters for my crystal structure. The main tutorial worked properly. But if I change these parameters for my structure it fails with the above message.
Hi,
You would need provide more information so that we can help you. If you cannot solve your issue, try preparing a minimal working example (MWE) that reproduces the bug, and perhaps another version that doesn’t cause the bug, if that’s what you have.