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 (822 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...
17 KB (2,358 words) - 15:00, 15 April 2022
