UT theoretical chemistry code forum

Dear Administrator,

Due to unexpected causes if the dimer run stops, how can we start the calculation without loosing the half run?

Is it to start with the CONTCAR making it a POSCAR and making NEWMODECAR as MODECAR?

Am I right? Or is there some thing else?

Thank you for all your support

What you suggest would be fine.

Slightly better is to copy the CENTCAR to the POSCAR. Because of the finite different steps, the current position (CONTCAR) could be displaced from the center of the dimer (CENTCAR) by the finite difference displacement distance (typically 0.01 Ang or less). In the continued run, the initial POSCAR configuration should be the center of the dimer, which is always written to the CENTCAR.