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
