Устранение проблем сходимости в VASP и ORCA

★ 7.5 · general

troubleshoot-convergence is a Claude Code skill that diagnoses and fixes SCF and ionic convergence failures in VASP and ORCA. It starts by calling catgo_analyze to inspect the iteration history and determine whether the root cause is electronic or structural, then applies targeted parameter changes: ALGO selection (Normal, Fast, All, Damped, VeryFast), AMIX/BMIX charge-density mixing, ISMEAR and SIGMA matched to the system type, NELM up to 200, NSW, IBRION (quasi-Newton, conjugate gradient, or damped MD), and POTIM step size. For ORCA calculations, it adds keywords such as SlowConv, SOSCF, SmearTemp, and Shift. The skill is aimed at computational chemists and materials scientists dealing with "NELM reached" warnings, oscillating total energies, or forces that never drop below the EDIFFG threshold.