I noticed that Vasprun is not reading in correctly a molecular dynamics trajectory from a vasp 6.30 calculation when machine learning is used. Vasp only seems to import the ab-initio steps and ignores all of the machine learning steps. In the example, I used a 100 MD steps and vasprun.nionic_steps is 20 while “!grep -c ‘forces’ vasprun.xml” yields a count of 100 steps (as expected). I have attached the vasprun.xml file as well as the XDATCAR from an example simulation with 80 atoms. Is this something that can be fixed?
Same issue. Is anyone working on a fix or know of a work around?