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  • differences with symmetry NFREE = 2 # central differences (default) POTIM = 0.015 # default as well EDIFF = 1E-8 NSW = 1 # ionic steps > 0
    2 KB (273 words) - 13:18, 7 June 2019
  • The trial step size can be controlled by the paramter POTIM (the value step times the present POTIM is usually optimal).The final positions after the optimization
    4 KB (674 words) - 20:06, 23 June 2019
  •  ! from finite differences NFREE = 2  ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1  ! ionic steps > 0 Gamma-point only
    2 KB (385 words) - 20:11, 23 June 2019
  • example O_dimer. Why is the calculation so fast?Try to play with the parameter POTIM for the example O_dimer. What is the optimal value?What is the reason for
    1 KB (243 words) - 19:26, 22 June 2019
  • for the minimum is not very accurate. The trial steps are much too long (POTIM parameter). 1 F= -.14764064E+02 E0= -.14764064E+02 d E =-.147641E+02
    3 KB (452 words) - 13:18, 7 June 2019
  • for MD IBRION = 0  ! molecular dynamics NSW = 100  ! 100 steps POTIM = 1.0  ! timestep 1 fs SMASS = -3  ! Nose Hoover thermostat TEBEG
    3 KB (483 words) - 13:18, 7 June 2019
  • 2  ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.2 IBRION = 1 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Two additional
    3 KB (536 words) - 13:35, 7 June 2019
  • 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Same INCAR file as for Ni 100 surface relaxation, but
    3 KB (461 words) - 13:35, 7 June 2019
  • displacements ( ± {\displaystyle \pm } POTIM) are performed for each degree of freedom. From these displacements the dynamical
    5 KB (823 words) - 19:05, 23 June 2019
  • EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Initial charge-density in startjob from overlapping atoms
    5 KB (798 words) - 13:35, 7 June 2019
  • 1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE = 2 To select a molecular dynamics calculation set IBRION=0
    10 KB (1,610 words) - 14:55, 21 June 2019
  • (Nose) MD with XDATCAR updated every 10 steps SMASS = 3 ; NBLOCK = 10 ; POTIM = 3 ! mpirun -np 2 /path/to/your/vasp/executable cp XDATCAR XDATCAR.$i cp
    8 KB (982 words) - 15:27, 11 June 2019
  • electronic convergence PREC = Normal IBRION = 1 # DIIS algorithm POTIM = 0.5 NSW = 20 EDIFFG = -0.01 # max forces: 0.1eV/AA NELMIN =
    14 KB (2,125 words) - 22:44, 22 June 2019
  • = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE =
    4 KB (466 words) - 14:58, 14 March 2017
  • = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE =
    4 KB (545 words) - 14:58, 14 March 2017