[PDF] Mechanical properties of solids: density functional theory calculations
VASP code elastic constants INCAR KPOINTS POTCAR POSCAR IBRION = 6 ISIF >= 3 POTIM = 0 015 +/- NFREE = Integer (usually 2 / 4 )
[PDF] [INCAR] SYSTEM = Static Zr_suboxides ISYM = 0 PREC = High
IBRION = 2 POTIM = 0 05 ISIF = 3 #4: All but no change vol NSW = 400 EDIFF = 0 00002000 ENAUG = 1230 0 ISMEAR = 5 EDIFF = le-6 EDIFFG = le-4
[PDF] Supporting Information A Multiscale Modelling Approach to
IBRION = 2 ionic relaxation method POTIM = 07 time step for geometrical optimization ISMEAR = 0 smearing method SIGMA = 100 broadening in eV
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[PDF] Basics III: Ionic Relaxation, Stress & Cell Shapes, Phonons - VASP
IBRION =1 POTIM, NFREE EDIFFG CG IBRION =2 POTIM EDIFFG damped MD IBRION =3 POTIM, SMASS EDIFFG EDIFFG “convergence criterium”:
[PDF] Ammonia Flipping - VASP
Transition State of NH3 flipping INCAR SYSTEM = Ammonia flipping IBRION = 2 NSW = 2 ALGO = N POTIM = 0 5 EDIFF = 1e-6 EDIFFG = -0 01 NELMIN =
[PDF] VASP Tutorial: Atoms, molecules and bulk systems - NERSC
SYTEM = O2 dimer in a box ISMEAR = 0 Gaussian smearing ISPIN = 2 spin- polarized calculation NSW = 5 5 ionic steps IBRION = 2 use conjugate gradient
[PDF] VASP Tutorial: A bit of surface science - NERSC
MAGMOM = 5*1 spin-polarized calculation initial magnetic moment on each Ni = 1 IBRION = 1 NSW = 100 POTIM = 0 8 ionic relaxation KPOINTS:
[PDF] Running a DFT calculation in VASP
IBRION tag: determines how the ions are updated and moved – Use ISMEAR = 1 for relaxation run • ENCUT is increased to 1 3*ENMAX to accommodate cell
[PDF] Calculate Band Structure Using VASP
EDIFFG = 0 1E-02 stopping-criterion for IOM NSW = 0 number of steps for IOM IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG ISIF = 2 stress and relaxation
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