ASE-OPENMX for NEB calculation|
- Date: 2020/03/06 18:31
- Name: Reza
As you may know, ASE could be linked with different calculators such as siesta, openmx, vasp, ...
I use ASE-NEB combining with siesta, openmx, and FHI-aims.
I also use these codes' neb without ASE.So, I am familiar with them.
ASE-NEB has climb imaging and different algorithms. Combining openmx with ASE is good,
but has some problem that some of these problems belong to the ASE codes and some others goes back
to openmx. I know that openmx developers try to develop linking their code. So, in addition to the
ASE forum, I comment theses problems here:
1- ASE 3.19.0 version automatically changes k-points to 444, and this is a bug that should be corrected.
2- openmx should use old density matrix for each image in neb to increase its speed of SCF convergence.
Because in each NEB iteration, only small changes in images structures happen, it is logical to save the
old density matrix and use it in converging new SCF.It seems siesta do this behavior.
3- Some printing output are unnecessary during NEB calculation. For example, printing different cube files
are only time-consuming and not needed. I think it goes back to ASE codes. I used openmx neb, but didn't see
these unnecessary cube files.
4- In openmex all eigenvalues and orbital decompositions are calculated in each image and every iteration.
Please have an option that user can prevent it.