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  • direction, then the direction and the size of spins. INCAR NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL
    2 KB (262 words) - 08:53, 4 February 2021
  • 6064549771969059 0.6686412136025504 0.7848666926903073 0.5681234351534038 SYSTEM = Si # electronic degrees LREAL = A # real space projection PREC = Normal
    13 KB (2,358 words) - 08:54, 1 June 2021
  • (CONTCAR file) of the relaxation performed in the CO on Ni 111 surface example. SYSTEM = CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0
    5 KB (851 words) - 14:20, 14 November 2019
  • clicking on File→Load system: Multiply cell in each direction (enter 3 for each direction) by clicking on Edit→Multiply Cell: Save new system by clicking on File→Save
    12 KB (2,132 words) - 08:24, 19 July 2021
  • (in this case PBE) groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing
    13 KB (1,576 words) - 12:42, 9 July 2018
  • (in this case PBE) groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing
    14 KB (1,737 words) - 08:47, 14 November 2019
  • (in this case PBE) groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing
    9 KB (1,423 words) - 08:47, 14 November 2019
  • ferromagnetic (FM) configurations. Compare the both DOS. INCAR NiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL
    1 KB (142 words) - 14:09, 14 November 2019
  • functionals Exercise : Check the values presented here. INCAR NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL
    1 KB (163 words) - 14:12, 14 November 2019
  • k-point, since the convergence is done via the super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC
    18 KB (4,025 words) - 12:52, 23 September 2020
  • moment of Ni atoms and the DOS by varying the Ueff value. INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL
    2 KB (248 words) - 14:10, 14 November 2019
  • lattice constant of 5.5 Å {\displaystyle \AA } . Fcc cell. 2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points
    3 KB (606 words) - 08:31, 14 November 2019
  • 00 0.25 0.25 0.25 This is the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF
    6 KB (791 words) - 13:20, 14 November 2019
  • T., Samuelsen E. J., Phys. Rev. B 6, 9, 1972, 3447) INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL
    2 KB (297 words) - 13:22, 14 November 2019
  • 0000000000000000 8.0000000000000000 2 Cartesian 3.00 0.00 0.00 5.00 0.00 0.00 SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0
    5 KB (739 words) - 09:01, 14 November 2019
  • most stable spin orientation according to this path. INCAR NiO GGA+U SOC SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL
    2 KB (341 words) - 17:43, 8 February 2021
  • components can be compared to the ones obtained by Profeta et al. INCAR SYSTEM = Si O2 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2
    4 KB (456 words) - 13:16, 14 November 2019
  • .. --> (2,2,-6). Compare to the self-consistent approach. INCAR NiO MAE SYSTEM = "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7
    3 KB (442 words) - 11:52, 4 February 2021
  • a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized
    4 KB (626 words) - 14:16, 14 November 2019
  • (significant) interactions between atoms in neighbouring cells is present. SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing Gamma-point only 0 Monkhorst
    9 KB (1,280 words) - 15:29, 20 February 2020

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