When user set a large EDIFFG value, it may cause the VASP program to think the ionic step converges but there can be more positions input from external optimizer. Although currently the behavior is captured and handled, it may be helpful to add a default EDIFFG (say 1e-10) to prevent such behavior.
alchem0x2A
commented
2 years ago
When user set a large EDIFFG value, it may cause the VASP program to think the ionic step converges but there can be more positions input from external optimizer. Although currently the behavior is captured and handled, it may be helpful to add a default EDIFFG (say 1e-10) to prevent such behavior.