Where can I see the EDIFFG convergence?
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Where can I see the EDIFFG convergence?
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
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- Joined: Mon Nov 18, 2019 11:00 am
Re: Where can I see the EDIFFG convergence?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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