1 Cartesian .00000 .00000 .00000 SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT...
2 KB (349 words) - 14:18, 14 November 2019
the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS...
7 KB (1,046 words) - 14:17, 14 November 2019
accurate setup (larger number of Pt layers, denser k-mesh, higher PREC and ENCUT) please use the files untarred from Pt_NEB.tgz: INCAR System: fcc Pt (001)...
14 KB (2,126 words) - 10:00, 14 November 2019
5 0.5 0.0 0.5 1 cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG = 2 ENCUT = 270 ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 k-points 0 Monkhorst Pack...
1 KB (194 words) - 13:23, 14 November 2019
