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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 (1,739 words) - 11:41, 8 April 2022
  • constant of 5.5 Å {\displaystyle \mathrm {\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 (610 words) - 08:31, 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
  • (significant) interactions between atoms in neighbouring cells is present. SYSTEM = O atom in a box ISMEAR = 0  ! Gaussian smearing Gamma-point only 0 Monkhorst...
    8 KB (1,280 words) - 20:52, 12 May 2023
  • (in this case PBE) groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing...
    10 KB (1,491 words) - 14:38, 20 February 2024
  • 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) - 20:09, 14 March 2022
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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) - 08:48, 11 April 2023
  • 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 (264 words) - 08:49, 11 April 2023
  • 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
  • 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 (386 words) - 11:00, 13 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
  • 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
  • a(3) 1  ! number of atoms cart  ! positions in cartesian coordinates 0 0 0 SYSTEM = O atom in a box ISMEAR = 0  ! Gaussian smearing SIGMA = 0.01 ISPIN = 2...
    2 KB (350 words) - 14:16, 14 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
  • 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 (343 words) - 08:48, 11 April 2023
  • cartesian coordinates 0 0 0 F F T  ! first atom 0 0 1.143 F F T  ! second atom SYSTEM = CO molecule in a box ISMEAR = 0  ! Gaussian smearing LORBIT = 11 Gamma-point...
    2 KB (465 words) - 13:19, 14 November 2019
  • constant of 3.9 Å {\displaystyle \mathrm {\AA} } . 1 atom per unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial...
    3 KB (542 words) - 13:24, 14 November 2019
  • 0.5 0.0 0.5 0.5 0.5 0.0 2 Direct -0.125 -0.125 -0.125 0.125 0.125 0.125 System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15...
    3 KB (499 words) - 08:32, 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) - 08:48, 11 April 2023
  • 00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO =...
    3 KB (450 words) - 13:55, 14 November 2019
  • {\displaystyle \mathrm {\AA} } of vacuum. general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF...
    3 KB (458 words) - 13:56, 14 November 2019
  • higher PREC and ENCUT) please use the files untarred from Pt_NEB.tgz: INCAR System: fcc Pt (001), 3layers ISTART = 0 EDIFF = 1e-6 # electronic convergence...
    14 KB (2,126 words) - 10:00, 14 November 2019
  • this script by typing: bash ./run The meta dynamics simulation pushes the system against the reaction barrier. The amplitude of oscillation of the collective...
    8 KB (1,173 words) - 09:45, 14 November 2019
  • 6064549771969059 0.6686412136025504 0.7848666926903073 0.5681234351534038 SYSTEM = Si # electronic degrees LREAL = A # real space projection PREC = Normal...
    17 KB (2,358 words) - 15:00, 15 April 2022
  • positions in cartesian coordinates 0 0 0  ! first atom 0 0 1.22  ! second atom SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized...
    4 KB (669 words) - 14:16, 14 November 2019
  • 00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 general: SYSTEM = clean (100) Ni surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN...
    3 KB (597 words) - 13:55, 14 November 2019
  • 00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA =...
    3 KB (524 words) - 13:55, 14 November 2019
  • and compare with ## standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT = 11 ISPIN = 2 MAGMOM = 1 ## Selects the HSE06...
    1 KB (163 words) - 20:08, 14 March 2022
  • 1.16} Å {\displaystyle \mathrm {\AA} } . ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR = 2  ; SIGMA = 0.2 ALGO= Fast...
    3 KB (541 words) - 09:55, 14 November 2019
  • relaxation performed in the CO on Ni 111 surface example. general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) ISMEAR = -5 ALGO = Fast LDOS: LORBIT = 11 workfunction:...
    3 KB (566 words) - 14:16, 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 (444 words) - 08:48, 11 April 2023
  • 5 0.5 0.5 1.5 1.5 1.5 AFM coupling: 4 atoms in the basis (instead of 2). SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3...
    2 KB (350 words) - 14:08, 14 November 2019
  • 50000 .50000 .00000 .00000 .00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM...
    1 KB (214 words) - 14:18, 14 November 2019
  • 3\times 3.53=10.59\mathrm {\AA} } vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast...
    5 KB (796 words) - 13:55, 14 November 2019
  • demand). A charged system (due to the "incoming" Cl-) is simulated, so the number of electrons is raised by one compared to the neutral system (NELECT=22). To...
    10 KB (1,608 words) - 09:44, 14 November 2019
  • 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
  • (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 (822 words) - 14:20, 14 November 2019
  • 50000 .50000 .00000 .00000 .00000 5.00000 1 Cartesian .00000 .00000 .00000 SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM...
    2 KB (349 words) - 14:18, 14 November 2019
  • in Si using different DFT+HF schemes (PBE, B3LYP, PBE0, HSE06, and HF). System: Si 5.430 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 Cartesian 0 0 0 0.25 0.25...
    2 KB (346 words) - 09:24, 6 April 2022
  • bandstructure example: POSCAR system Si 5.430 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25 0.25 0.25 INCAR System = fcc Si ISMEAR = 0; SIGMA...
    16 KB (2,157 words) - 14:17, 14 November 2019
  • tensors components 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...
    4 KB (535 words) - 13:15, 14 November 2019
  • dielectric properties of SiC first. The same procedures apply to this example. system Si 5.430 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25...
    2 KB (308 words) - 13:20, 14 November 2019
  • ferromagnet. fcc: -10.93 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 Cartesian 0 0 0 SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1...
    4 KB (636 words) - 09:29, 16 January 2020
  • 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...
    14 KB (2,134 words) - 15:30, 15 April 2022
  • 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...
    7 KB (1,046 words) - 14:17, 14 November 2019
  • a "quick-and-dirty" setup (take KPOINTS.4): 4x4x4 0 G 4 4 4 0 0 0 POSCAR system Si 5.430 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25...
    7 KB (1,091 words) - 08:43, 14 November 2019
  • 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 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25...
    7 KB (1,000 words) - 08:45, 14 November 2019
  • #IBRION = 6 #NFREE = 2 KPOINTS (see KPOINTS.8) 8x8x8 0 G 8 8 8 0 0 0 POSCAR system SiC 4.35 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 1 cart 0.00 0.00 0.00 0.25...
    14 KB (2,054 words) - 13:21, 14 November 2019
  • starts here # for i in 5.1 5.2 5.3 5.4 5.5 5.6 5.7 5.8 ; do cat >POSCAR <<! system Si $i 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25 0.25...
    7 KB (1,120 words) - 13:21, 14 November 2019
  • always seeks for the path of least resistance. In the case of our model system this corresponds to the dissociation of the vdW complex (which is linked...
    9 KB (1,330 words) - 09:45, 14 November 2019
  • 5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5 SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3...
    6 KB (1,250 words) - 08:49, 11 April 2023
  • 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 (1,027 words) - 13:47, 14 November 2019
  • Only possible within DFT. Described in Fcc Si bandstructure example: POSCAR system Si 5.430 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25...
    7 KB (938 words) - 14:18, 14 November 2019
  • 0 0 0 We will calculate the DFT ground state of our NiO system with the following INCAR: SYSTEM = NiO AFM PREC = A EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.2 ISPIN...
    13 KB (2,389 words) - 07:08, 19 September 2023
  • (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 (1,631 words) - 15:08, 8 April 2022
  • 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...
    26 KB (4,023 words) - 15:22, 15 April 2022
  • 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 = -5 LORBIT = 11 ISPIN...
    1 KB (194 words) - 13:23, 14 November 2019