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  • finite differences with symmetry NFREE = 2 # central differences (default) POTIM = 0.015 # default as well EDIFF = 1E-8 NSW = 1 # ionic steps > 0 Gamma-point
    2 KB (268 words) - 13:46, 14 November 2019
  • phonon frequencies ! from finite differences NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1 ! ionic steps > 0 Gamma-point only 0 Monkhorst
    2 KB (385 words) - 11:00, 13 November 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 (669 words) - 14:16, 14 November 2019
  • 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 (238 words) - 13:16, 14 November 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.
    14 KB (2,225 words) - 09:43, 14 November 2019
  • recommended for MD IBRION = 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover thermostat TEBEG = 2000 ;
    2 KB (446 words) - 13:46, 14 November 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 curvature:
    3 KB (447 words) - 13:18, 14 November 2019
  • IBRION = 0 # main molecular dynamics tag NSW = 400 # number of MD steps POTIM = 3 # time step of MD NWRITE = 0 # controls output NBLOCK = 10 # after ten
    13 KB (2,357 words) - 09:44, 14 November 2019
  • ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # md with
    6 KB (990 words) - 09:46, 14 November 2019
  • 270 ISMEAR = 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 spin
    3 KB (457 words) - 13:56, 14 November 2019
  • = 400 ISMEAR = 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 atom
    3 KB (537 words) - 09:55, 14 November 2019
  • ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics
    10 KB (1,601 words) - 09:44, 14 November 2019
  • ##################################### IBRION=0 # MD simulation NSW=50000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics
    8 KB (1,166 words) - 09:45, 14 November 2019
  • ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics
    9 KB (1,329 words) - 09:45, 14 November 2019
  • ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics
    9 KB (1,498 words) - 09:45, 14 November 2019
  • ################################## IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # Andersen
    6 KB (1,454 words) - 13:02, 21 January 2020
  • 2 ALGO = Fast 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 (794 words) - 13:55, 14 November 2019
  • for the equilibrium geometry, NFREE displacements ( ± {\displaystyle \pm } POTIM) are performed for each degree of freedom. From these displacements the dynamical
    5 KB (821 words) - 14:20, 14 November 2019
  • ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX
    4 KB (456 words) - 13:16, 14 November 2019
  • ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX
    4 KB (535 words) - 13:15, 14 November 2019

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