UT theoretical chemistry code forum

Hello everyone,

I am wondering if VASP, in an ab initio Molecular Dynamic (AIMD) calculation, generates at each step the AECCAR* files as well as CHGCAR files.. I am quite sure about the CHGCAR files but i am not able to find any informations concerning the AECCAR* set...
Indeed, i know the CHG files are generated in lower precision, thus not useful in a QTAIM analysis.
From a theoretical point of view, i would expect all the file set (AECCAR* + CHGCAR) to be generated at each ionic step, because the electronic PES generation should be a Time Independent schrodinger equation solving. Is this correct ? Or does it depend on the particular implementation adopted in the code ?
(Probably this is a more suitable question for the VASP forum, but unfortunately registering is disabled on these days.. I entrust myself in your experience, hoping not to disturb anyone).

Any suggestion on this point would be really appreciated,
Thanks in advance,
Silvio

Hi Silvio,

I do not know of a way to have vasp write the AECCAR files at each step along an MD trajectory. That said, I think it would be very easy to use a driver code, such as ASE, to do single energy point calculations in vasp, save the charge density files, and the MD steps in a loop.

And yes, within the Born Oppenheimer approximation, the electrons will approximate the solution to the time independent electronic structure schrodinger equation.

Graeme