Transcription of Hands on Session IV - VASP
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Hands on Session IV. Martijn MARSMAN. Materialphysik and Center for Computational Material Science Institut fur Universit at Wien, Sensengasse 8/12, A-1090 Wien, Austria b-initio ackage ienna imulation M. M ARSMAN , H ANDS ON (4): MAGNETISM Page 1. Overview fcc Ni, an elementary ferromagnetic metal NiO, antiferromagnetic coupling LSDA+U (Dudarev's approach). SOI: freestanding fcc Fe and Ni (100) monolayers Constraining magnetic moments What to do about convergence problems? M. M ARSMAN , H ANDS ON (4): MAGNETISM Page 2. fcc Ni POSCAR. fcc: . Volume set to A. fcc primitive cell 1 KPOINTS. Cartesian 11 11 11 -centered .. 0 0 0. Monkhorst-Pack grid POTCAR. k-points 0 makepaw_GGA Ni Gamma (a PAW-GGA PW91 potential). 11 11 11. 0 0 0. M. M ARSMAN , H ANDS ON (4): 4 1 N I Page 3. INCAR. SYSTEM = Ni fcc bulk ISTART = 0 Spin polarized calculation (collinear). ISPIN = 2. MAGMOM = Initial magnetic moment: 1 B. ISMEAR = -5 Interpolation of the correlation part of VOSKOWN = 1.
Hands on Session IV Martijn MARSMAN Institut fur¨ Materialphysik and Center for Computational Material Science Universitat¨ Wien, Sensengasse 8/12, A-1090 Wien, Austria
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