Different energy values in different vasp versions?
Posted: Thu Jun 08, 2023 5:10 pm
Hello!
I have a questions about different energy values in two different vasp versions (vasp 5.4.4 v. and vasp6.4.1v)
The vasp test suite was completed and confirmed there is nothing wrong with the build. But my question is :
I was comparing the geometry opitmization energy/single point cal energy on the same systems in both vasp versions.
I tested on Silicon, Ru metal atom. For Silicon, both versions gave me the same energy values(within the error 0.01eV).
However, they did not give me the same energy values for Ru metal atom in spc or geometry optimization giving me more than 1.5eV difference. I think it's not necessary to run the optimization for one metal atom, but i was wondering why both versions cannot give me the same values in both spc/geometry optimization for simple system. I wonder if it's because my INCAR input change should be required, or just somethting else. I exaclty used the same vasp input files for both vasp versions.
I've attached the job output files here.
Thanks for your help in advance!!!
I have a questions about different energy values in two different vasp versions (vasp 5.4.4 v. and vasp6.4.1v)
The vasp test suite was completed and confirmed there is nothing wrong with the build. But my question is :
I was comparing the geometry opitmization energy/single point cal energy on the same systems in both vasp versions.
I tested on Silicon, Ru metal atom. For Silicon, both versions gave me the same energy values(within the error 0.01eV).
However, they did not give me the same energy values for Ru metal atom in spc or geometry optimization giving me more than 1.5eV difference. I think it's not necessary to run the optimization for one metal atom, but i was wondering why both versions cannot give me the same values in both spc/geometry optimization for simple system. I wonder if it's because my INCAR input change should be required, or just somethting else. I exaclty used the same vasp input files for both vasp versions.
I've attached the job output files here.
Thanks for your help in advance!!!