Dear Material project users,
May I get DOSCAR and EIGENVAL raw data file from material project for like mp_149? or many more uploaded molecules? I used the attached example link to extract data, but I did not get the similar dos plot that is available in the material project database. Please let me know if you have small python program.
Thanks
VASP user
Hi @br1210 the processed DOS and band structures can be extracted from the API, see this other answer for examples.
The raw DOSCAR and EIGENVAL files aren’t currently available, but we’re planning on making them available eventually. All data from these two files is saved into our database and can be taken from the API
Dear Dr. Kaplan,
I still have a query that the materials having no band structure in the database (For ex: Er6Mn(SiS7)2, CaVSi4O15, Na4PuH7O9, CsZr6MnI14 and many more) delivers eigen values for plotting band structures. It sounds like awkward because if there is no band structure, how can you get eigen values from the database? Please let me know.
Every calculation we perform also includes the electronic structure (DOS + eigenvalue spectrum) because this is required for DFT. However, these are done on a uniform grid of k-points. See the VASP manual for more information
We also perform some calculations which compute the eigenvalues along high-symmetry points in the Brillouin zone. Those materials have more complete band structure information