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  • frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves time dynamic: NSW = 100
    5 KB (821 words) - 14:20, 14 November 2019
  • i.e., reduce AMIX and AMIX_MAG. REDUCE MAXMIX, the number of steps stored in the Broyden mixer (default MAXMIX=45). Restart from partially converged results
    5 KB (739 words) - 09:01, 14 November 2019
  • 0.086 10-3 ALGO = Very Fast # recommended for MD (fall back ALGO = Fast) MAXMIX = 40 # reuse mixer from one MD step to next ISYM = 0 # no symmetry NELMIN
    13 KB (2,357 words) - 09:44, 14 November 2019