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  • Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+Ueff (Dudarev's) approach ; PBE functional In the Dudarev method, a Hubbard effective...
    2 KB (248 words) - 08:48, 11 April 2023
  • constraining only the direction, then the direction and the size of spins. INCAR NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5...
    2 KB (264 words) - 08:49, 11 April 2023
  • (AFM) and ferromagnetic (FM) configurations. Compare the both DOS. INCAR NiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT...
    1 KB (142 words) - 14:09, 14 November 2019
  • Identify the most stable spin orientation according to this path. INCAR NiO GGA+U SOC SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT...
    2 KB (343 words) - 08:48, 11 April 2023
  • Description: Estimation of the J magnetic exchange coupling using the GGA+U method. Switching off the symmetry (ISYM = 0) is often necessary to generate...
    2 KB (297 words) - 08:48, 11 April 2023
  • NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0...
    3 KB (444 words) - 08:48, 11 April 2023
  • DFT+HF calculation ## Selects the B3LYP hybrid functional #LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 #AGGAC = 0.81 ; ALDAC = 0.19 #ALGO = D ;...
    2 KB (346 words) - 09:24, 6 April 2022
  • polarized calculation Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0 In the GGA most atoms are characterized by a symmetry broken solution. VASP, however...
    2 KB (350 words) - 14:16, 14 November 2019
  • Scheffler to account for van der Waals interactions. Semilocal DFT at the GGA level underestimates long-range dispersion interactions. This problem causes...
    3 KB (565 words) - 13:25, 14 November 2019
  • convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR for the frequency dependent calculation: ## Frequency dependent...
    2 KB (308 words) - 13:20, 14 November 2019
  • groundstate calculation (in this case PBE). INCAR ISMEAR = 0 SIGMA = 0.05 GGA = PE KPOINTS 4x4x4 0 G 4 4 4 0 0 0 POSCAR system Si 5.430 0.5 0.5 0.0 0.0...
    7 KB (1,000 words) - 08:45, 14 November 2019
  • Tchatchenko et al. to account for van der Waals interactions. Semilocal DFT at the GGA level underestimates long-range dispersion interactions. In the case of graphite...
    4 KB (630 words) - 13:25, 14 November 2019
  • Scheffler to account for van der Waals interactions. Semilocal DFT at the GGA level underestimates long-range dispersion interactions. In the case of graphite...
    4 KB (662 words) - 13:25, 14 November 2019
  • Hybrid functionals and DFT level. INCAR ## Default ISMEAR = 0 SIGMA = 0.01 GGA = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME...
    16 KB (2,157 words) - 14:17, 14 November 2019
  • 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 ISPIN = 1 Ionic...
    4 KB (456 words) - 13:16, 14 November 2019
  • the static calculation: PREC = High ISMEAR = 0 ; SIGMA = 0.01 EDIFF = 1.E-8 GGA = PS INCAR electronic contributions to the frequency dependent dielectric...
    8 KB (1,185 words) - 13:13, 11 November 2021
  • can be compared to the ones obtained by Sadoc et al. INCAR SYSTEM = Al F3 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic...
    4 KB (535 words) - 13:15, 14 November 2019
  • AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE k-points 0 Gamma 4 4 4 0 0 0 script to extract G-eigenvalues and calculate...
    2 KB (276 words) - 20:11, 14 March 2022