« first day (964 days earlier)      last day (3432 days later) » 

7:41 PM
aye @tsch
@tschoppi .
the problem is that I don't know enough chemistry to do what I need to do =(
Here is a sample of the 'numbers I've got
"band_gap":0.1143,
"formation_energy_per_atom":0.2816946775,
"density":0.520513484272666,
"energy_per_atom":-1.6271609025,
"total_magnetization":1.42E-05,
"e_above_hull":0.2816946775,
"energy":-6.50864361,
"volume":88.5725422984302,
2
 
 
3 hours later…
10:53 PM
@roscoe_casita These are nice numbers, but what you really need is the units that come with the numbers. You will find them in the documentation somewhere, and then you will be able to interconvert these quantities as you wish.
 
11:29 PM
rgr, gotcha @tschoppi thank you!
I'm from a totally difference discipline, computer science, not chemistry,
 
11:51 PM
energy
Calculated vasp energy for structure
energy_per_atom
Calculated vasp energy normalized to per atom in the unit cell
volume
Final relaxed volume of the material
density
Final relaxed density of the material
formation_energy_per_atom
Calculated formation energy from the elements normalized to per atom in the unit cell
e_above_hull
Calculated energy above convex hull for structure. Please see Phase Diagram Manual for the interpretation of this quantity.
band_gap
The calculated band gap
aka, not a single unit, unless VASP is a unit that I don't know of
 

« first day (964 days earlier)      last day (3432 days later) »