Where can I see the EDIFFG convergence?
Posted: Wed Sep 10, 2014 10:35 am
Dear all,
I wan to see the energy differences, which should be smaller than EDIFFG (when positive) to see, if the convergence was really reached and what it looked like. Can I find it somewhere in output files?
The "d E" in OSZICAR at the end of ionic steps is obviously a difference quantity, since it doesn't follow the threshold of EDIFFG. According to the VASP manual, it should be the difference between the free energies, but if I compare the "free energy TOTEN =" in OUTCAR, it doesn't follow the EDIFFG either. Is there a problem in units (I thought that everything should be in eV)?
The same question applies also for the negative EDIFFG - the "F=" in OSZICAR doesn't fit to EDIFFG either.
So, if someone could explain, where is the mistake in my thoughts, I would appreciate it.
I can attach an example calculation if required.
Tomas
I wan to see the energy differences, which should be smaller than EDIFFG (when positive) to see, if the convergence was really reached and what it looked like. Can I find it somewhere in output files?
The "d E" in OSZICAR at the end of ionic steps is obviously a difference quantity, since it doesn't follow the threshold of EDIFFG. According to the VASP manual, it should be the difference between the free energies, but if I compare the "free energy TOTEN =" in OUTCAR, it doesn't follow the EDIFFG either. Is there a problem in units (I thought that everything should be in eV)?
The same question applies also for the negative EDIFFG - the "F=" in OSZICAR doesn't fit to EDIFFG either.
So, if someone could explain, where is the mistake in my thoughts, I would appreciate it.
I can attach an example calculation if required.
Tomas