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VASP Tutorial: A bit of surface science - NERSC

VASP Tutorial: A bit of surface scienceUniversity of Vienna,Faculty of Physics and Center for Computational Materials science ,Vienna, AustriaSetting up a VASP calculationVASP requires 4 input files to run a calculation: INCAR POSCAR KPOINTS POTCARI: The INCAR fileThe INCAR file contains the input parameters that steer the calculation: The default values set by VASP itself are a clever choice for moststandard calculations These standard settings may be modified to specify: What kind of calculation you want to do:SCF calculation, DOS, dielectric properties.

initial magnetic moment on each Ni = 1 ä » LORBIT = 11 LM-decomposed site resolved density of states ICHARG = 11 Read initial charge from CHGCAR (ICHARG=1), and keep it fixed (ICHARG=ICHARG+10) during the subsequent calculation INCAR: N.B.: You need to copy the self-consistent charge density (CHGCAR) from

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