Bug #2706

Initial step on relaunch calculation for refinement.

Added by Carles Marti about 1 month ago.

Status:New Start date:12/31/2019
Priority:Normal Due date:
Assignee:Carles Marti % Done:

0%

Category:- Spent time: -
Target version:-

Description

When carrying out the calculations for refinement of the adsorbed species structure, the restart file from the former lower precision calculation is taken as input for the higher precision one. On this restart file, the initial step number is set as the successive from the lower precision calculation, this fact makes the refinement calculation start from a step number higher than one and thus more likely to arrive to the maximum step number allowed for the geometry optimization.

Associated revisions

Revision 76cb4d88
Added by Carles Marti about 1 month ago

Sets the initial step number of the refinment calculation not to be conserved from the lower precision stage (ie. it starts always at 1); Fixes #2706

Also available in: Atom PDF