The systems contains different atoms

[chenyouheng]

If the one system is composed of pure Co while another system is composed with Co3W, how can I train these two systems in one model? And the length of rel_a is 1 or 2?

[jameswind]

The length of rel_a is 2. The types of atoms are specified in type.raw. If you use 0 for Co and 1 for W, then in one system all the atoms in type.raw are labelled with type 0. In the other system both 0 and 1 appear.

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On Sun, Jul 12, 2020 at 7:14 PM chenyouheng ***@***.***> wrote: If the one system is composed of pure Co while another system is composed with Co3W, how can I train these two systems in one model? And the length of rel_a is 1 or 2? — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <https://github.com/deepmodeling/deepmd-kit/issues/236>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DC7MOXHEOZMG7VS54QDR3GLIHANCNFSM4OXYDUAA> .

[chenyouheng]

But my training goes wrong when the length of rel_a is 2 and the system contains only one W. However, If I change the type.raw so that it contains Co and W both, the training goes well.

[njzjz]

You can set type_map in the parameters to ["Co", "W"].

deepmd-kit/examples/water/train/water_se_a.json

Lines 3 to 4 in 59d780c

	"model": {
	"type_map": ["O", "H"],