Material project

[zkyao]

I 've download the structure of mayenite from material project website successed.(in[ mp-721592: Ca6Al7O16 (cubic, I-43d, 220) ]，chose the file format as VASP) However, I can not get the identical total energy with that shown on MP website, by the inputs given by pymatgen. I also tried the inputs download from MP website and met the same situation. Here are my INCAR I used.

I am wondering that if I downloaded the right or wrong inputs. Could I have the inputs that can give the same total energies as thoses shown on MP website?
Many Thanks,
Zhikun Yao

[Nicholas_Winner]

I can’t see what your result is, but if I had to guess it is because you don’t include corrections. If you look at the bottom of the MP results page for your material of instance you will find this:

You can find details about what the corrections are and why they are applied in the docs: Total energies - Materials Project Documentation

[Steven_Hartman]

Check the POTCARs also, not many people still have a copy of the older POTCARs used by MP.

Why are the total energy values different between my calculation and MP data?

I calculated for Sn (mp-117) using VASP 6.2.0 version. However, my calculations(3.83eV/atom) and MP data (-4.01eV/atom) were different. (MP is materialsproject) I want to use Sn energy of my calculation as a reference element, but I doubt whether it can be used due to the large difference (0.18 eV/atom) in energy value with MP data. Please advice from seniors. Thank you. My calculation environment is as follows. POSCAR = MP INCAR = MP (Only ISMEAR changed from -5 to 1.) KPOINTS = MP …

[zkyao]

this is my calculation result

(due to I was the new user, I can’t upload the OUTCAR)

the OUTCAR, it is about -7.06eV/atom which is different with -7.08eV/atom(before correction) in MP, and I used the older version POTCAR to calculate.