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  • 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry NFREE = 2 # central differences
    2 KB (268 words) - 13:46, 14 November 2019
  • manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFREE = 2 ! 2 independent degrees of freedom NSW = 10 ! 10 ionic steps EDIFFG =
    2 KB (311 words) - 13:46, 14 November 2019
  • derivatives, Hessian matrix, and phonon frequencies ! from finite differences NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1 ! ionic
    2 KB (385 words) - 11:00, 13 November 2019
  • the mixer between ionic steps, saves time dynamic: NSW = 100 IBRION = 5 NFREE = 2 Small termination criterion (EDIFF). Automatic frequency calculation
    5 KB (821 words) - 14:20, 14 November 2019
  • ############################################ #IBRION = 6; LPEAD=.TRUE; LCALCEPS=.TRUE. #NFREE = 2 ; POTIM = 0.015 #In both 1 and 2 the calculated dielectric function is
    8 KB (1,173 words) - 09:51, 14 November 2019
  • ## you might try the following: #LCALCEPS = .TRUE. ## and: #IBRION = 6 #NFREE = 2 KPOINTS (see KPOINTS.8) 8x8x8 0 G 8 8 8 0 0 0 POSCAR system SiC 4.35
    14 KB (2,054 words) - 13:21, 14 November 2019