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CP2K: outer SCF loop and restart from an earlier calculation's wavefunction #590
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From the wishlist (2026-10-26). Part of #412.
- Theory dialog: &OUTER_SCF (MAX_SCF, EPS_SCF), on by default for OT.
- Start from the wavefunction of an earlier calculation in the same project: SCF_GUESS RESTART with WFN_RESTART_FILE_NAME (e.g. a PBE0 job from a converged PBE one); the .wfn is staged with the job like other restart files.
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ohlincha commentedon Oct 27, 2026
From the wishlist, item 13: OUTER_SCF with its MAX_SCF and EPS_SCF. A large oxide cell did not converge in 100 single-loop OT steps; with an outer loop of 30 × 10 it converged in 58.
CP2K: outer SCF loop (&OUTER_SCF) with the OT minimiser, on by defaul…
ohlincha commentedon Oct 28, 2026
Part 1 done in 71ce5f6 (merge): CP2K Theory Details, SCF box: 'Outer SCF loop (with OT)', on by default, with 'Max. outer cycles' (10); the deck gets &OUTER_SCF (MAX_SCF, EPS_SCF = the inner threshold) inside &SCF. The inner limit is 30 for a new OT calculation and 100 with diagonalisation (a click on OT switches between the two defaults). CP2K 2025.1 reads the section ('Outer loop SCF in use', outer SCF iterations in the output). Help: CP2K: the SCF loop. Test: cp2k_features. Still open here: start from another calculation's wavefunction (SCF_GUESS RESTART).
CP2K Theory: a click on OT sets the inner SCF limit to 30 (OT) or 100…
Merge #590 (part 1): CP2K outer SCF loop with OT, on by default; inne…
Help, CP2K SCF: the inner limit follows the OT checkbox (#590)