Include DDEC6 analysis in AIMD
Posted: Mon Nov 14, 2022 2:32 pm
Is there a way to include net atomic charge calculations via DDEC or Bader during an AIMD for every step (or every 10th step)?
My recommendation would be to perform single-point calculations at the intermediate structures that you get during the MD run and then perform the DDEC or Bader analysis.
The workflow would look as follows:
1. run the MD calculation - the structures at each MD step are written to the XDATCAR file or to the vaspout.h5 file when VASP is compiled with hdf5 support.
You can read the vaspout.h5 file using py4vasp: https://www.vasp.at/py4vasp/latest/
2. select the structures at which you want to perform the charge analysis
3. run a single-point calculation for each of the structures you choose in 2. and perform the charge analysis.