\AA} . Fcc cell. 2 atoms in cell. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 k-points 0 Monkhorst Pack 11 11 11 0 0 0 The...
3 KB (606 words) - 08:31, 14 November 2019
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 = 11 ISPIN = 2 MAGMOM = 1 Initial...
1 KB (227 words) - 13:22, 14 November 2019
presented here. INCAR NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS...
1 KB (163 words) - 20:09, 14 March 2022
0.0 0.5 1 cartesian 0 0 0 System = fcc Si ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; LORBIT = 11 k-points for bandstructure L-G-X-U...
2 KB (322 words) - 08:15, 21 February 2020
zero frequency modes "exactly", and it is simplest to increase the cutoff ENCUT to 800 eV. The important and physically meaningful frequencies are, however...
2 KB (268 words) - 13:46, 14 November 2019
position from 0.125 to 0.130. System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0...
2 KB (300 words) - 08:33, 14 November 2019
the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma...
6 KB (791 words) - 13:20, 14 November 2019
0 0.5 1 cartesian 0 0 0 System = fcc Si # ICHARG = 11 #charge read file ENCUT = 240 ISMEAR = -5 #tetrahedron LORBIT = 11 k-points 0 Monkhorst Pack 21 21...
2 KB (368 words) - 13:24, 14 November 2019
Compare the both DOS. INCAR NiO GGA AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS...
1 KB (142 words) - 14:09, 14 November 2019
the Ueff value. INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS...
2 KB (248 words) - 08:48, 11 April 2023
of spins. INCAR NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT...
2 KB (264 words) - 08:49, 11 April 2023
the INCAR file for the basic DFT calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma...
6 KB (1,027 words) - 13:47, 14 November 2019
to this path. INCAR NiO GGA+U SOC SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN...
2 KB (343 words) - 08:48, 11 April 2023
{\displaystyle \AA} . 1 atom per unit cell. System = fcc Si ISTART = 0 ; ICHARG = 2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1 Initial charge density form overlapping atoms...
3 KB (541 words) - 13:24, 14 November 2019
1972, 3447) INCAR NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = 0 NELMIN...
2 KB (297 words) - 08:48, 11 April 2023
the calculation is quite time consuming, only very few k-points and small ENCUT are used with standard PAW data sets. The calculated shielding tensors components...
4 KB (456 words) - 13:16, 14 November 2019
the calculation is quite time consuming, only very few k-points and small ENCUT are used with standard PAW data sets. The calculated shielding tensors components...
4 KB (535 words) - 13:15, 14 November 2019
approach. INCAR NiO MAE SYSTEM = "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG...
3 KB (444 words) - 08:48, 11 April 2023
1 Cartesian .00000 .00000 .00000 SYSTEM = Fe (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 3.0 VOSKOWN = 1 LSORBIT...
1 KB (214 words) - 14:18, 14 November 2019
\AA} vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM...
5 KB (793 words) - 13:55, 14 November 2019
