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  • (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
  • 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
  • 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
  • (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
  • 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
  • fcc Ni. fcc: 3.53 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 SYSTEM = fcc Ni ISTART = 0 ; ICHARG=2 ENCUT = 270 ISMEAR = 1 ; SIGMA = 0.2 LORBIT
    1 KB (227 words) - 13:22, 14 November 2019
  • 0000000 0.0000000 0.5960812 -0.7677068 0.0000000 0.5960812 0.7677068 0.0000000 SYSTEM = H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG =
    2 KB (268 words) - 13:46, 14 November 2019
  • 0 0.0 1.0 0.0 0.5 0.5 0.26 2 Direct -0.125 -0.375 0.25 0.125 0.375 -0.25 System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15
    878 bytes (177 words) - 08:34, 14 November 2019
  • 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
  • 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
  • and K-Γ. fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0
    2 KB (321 words) - 08:15, 21 February 2020
  • 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
  • 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
  • (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
  • symmetry in standard diamond structure: change z position from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1;
    2 KB (300 words) - 08:33, 14 November 2019
  • fcc Si. fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0 System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron
    2 KB (368 words) - 13:24, 14 November 2019
  • F T ! second atom Alternatively, try to fix one of the atoms completely. SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing IBRION = 5 ! calculate
    2 KB (385 words) - 11:00, 13 November 2019
  • positions in cartesian coordinates 0 0 0 ! first atom 0 0 1.12 ! second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic
    3 KB (447 words) - 13:18, 14 November 2019
  • 0000000000 +0.0000000000 +0.0000000000 +1.4093387034 +0.0000000000 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast
    1 KB (260 words) - 14:18, 14 November 2019
  • 0000000000 +13.2280975708 +0.0000000000 +1.4093387034 +13.2280975708 general: SYSTEM = Graphite surface slap ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast
    2 KB (321 words) - 14:19, 14 November 2019

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