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  • NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry NFREE = 2 # central
    2 KB (273 words) - 13:18, 7 June 2019
  • between ionic steps, saves time dynamic: NSW = 100 IBRION = 5 NFREE = 2 Small termination criterion (EDIFF). Automatic frequency calculation
    5 KB (823 words) - 19:05, 23 June 2019
  • Hessian matrix, and phonon frequencies  ! from finite differences NFREE = 2  ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1
    2 KB (385 words) - 20:11, 23 June 2019
  • ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1  ! use DIIS algorithm to converge NFREE = 2  ! 2 independent degrees of freedom NSW = 10  ! 10 ionic
    2 KB (316 words) - 13:18, 7 June 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
    14 KB (2,034 words) - 13:33, 7 June 2019