Hi Axel,
Is it possible to get all the newly predicted gs structures from maps? It would be great if I can jump right into those and calculate the energy with first-principles code. Or, maps will make those states the priority, and calculate them anyways, in a better manner than manual intervention?
The problems occur when there are already lots of structures (around 120) calculated, and lots of clusters selected.
[image deleted]
[image deleted]
[image deleted]
maps.log:
Maps version 3.16
The internal database of structures extends at least up to 20 atoms/unit cell, see predstr.out
Among structures of known energy, true and predicted ground states agree
New ground states with at most 22 atoms/unit cell predicted , see predstr.out
Concentration range used for ground state checking: [0,1].
Crossvalidation score: 0.0264117