Bug #2706
Initial step on relaunch calculation for refinement.
| Statut: | New | Début: | 31/12/2019 | |
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| Priorité: | Normal | Echéance: | ||
| Assigné à: | Carles Marti | % réalisé: | 0% |
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| Catégorie: | - | Temps passé: | - | |
| Version cible: | - |
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.
Révisions associées
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