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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...

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...

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...

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....

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...

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...

recommended for MD IBRION = 0  ! molecular dynamics NSW = 100  ! 100 steps POTIM = 1.0  ! timestep 1 fs SMASS = -3  ! Nose Hoover thermostat TEBEG = 2000 ;...

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:...

##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics...

##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # md with...

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...

##################################### IBRION=0 # MD simulation NSW=50000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics...

= 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...

##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics...

##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics...

################################## IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # Andersen...

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...

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...

for the equilibrium geometry, NFREE displacements ( ± {\displaystyle \pm} POTIM) are performed for each degree of freedom. From these displacements the dynamical...

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...