(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 (1,763 words) - 10:44, 12 June 2024
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
(in this case PBE) groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = -1 # Fermi smearing...
13 KB (1,897 words) - 09:10, 28 March 2025
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
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 (322 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
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
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
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
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
