the number of k points for the DOS and set ICHARG=11 (charge density from the last self-consistent run). ICHARG=11 treats each k point independently and...
2 KB (368 words) - 13:24, 14 November 2019
\mathrm {\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...
3 KB (610 words) - 08:31, 14 November 2019
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 = 0.1; LORBIT = 11...
2 KB (321 words) - 08:15, 21 February 2020
00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ICHARG = 11 general: SYSTEM = clean (100) nickel surface ENMAX = 270 ISMEAR = 2 ;...
3 KB (450 words) - 13:55, 14 November 2019
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 = 11 ISPIN = 2 MAGMOM = 1...
1 KB (227 words) - 13:22, 14 November 2019
change z 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...
2 KB (300 words) - 08:33, 14 November 2019
file and a suitable KPOINTS file (KPOINTS_PBE_bands) INCAR System = fcc Si ICHARG = 11 #charge read file ISMEAR = 0; SIGMA = 0.1; LORBIT = 11 KPOINTS k-points...
16 KB (2,157 words) - 14:17, 14 November 2019
= .FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 #DOS: #ISTART = 0 #ICHARG = 2 #LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 This example is carried...
1 KB (260 words) - 14:18, 14 November 2019
using the vasp_ncl version) is taken into account non-self-consistently (ICHARG = 11) for several spin orientations. In most cases, the changes in energies...
3 KB (444 words) - 08:48, 11 April 2023
FALSE. LSEPB = .FALSE. NBMOD = -3 EINT = -0.1 0.1 # DOS: # ISTART = 0 # ICHARG = 2 # LORBIT = 11 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Only one k point...
2 KB (321 words) - 14:19, 14 November 2019
sufficient density) one may read this charge density and keep it fixed (ICHARG=11). For density functional calculations this charge density completely...
14 KB (1,739 words) - 11:41, 8 April 2022
{\displaystyle \mathrm {\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...
3 KB (542 words) - 13:24, 14 November 2019
53\approx 10.2} Å {\displaystyle \mathrm {\AA} } of vacuum. general: ISTART = 0 ICHARG = 2 SYSTEM = clean (111) surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO...
3 KB (458 words) - 13:56, 14 November 2019
file and a suitable KPOINTS file INCAR ISMEAR = 0 SIGMA = 0.01 NBANDS = 8 ICHARG = 11 #read charge from CHGCAR and keep fixed LORBIT = 11 KPOINTS (see KPOINTS_PBE_bands)...
7 KB (938 words) - 14:18, 14 November 2019
00000000E+00 ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = ...
3 KB (524 words) - 13:55, 14 November 2019
196\cdot 3.53\approx 1.16} Å {\displaystyle \mathrm {\AA} } . ISTART = 0 ICHARG = 2 general: SYSTEM = CO adsorption on Ni(111) ENMAX = 400 ISMEAR = 2 ;...
3 KB (541 words) - 09:55, 14 November 2019
59 Å {\displaystyle 3\times 3.53=10.59\mathrm {\AA} } vacuum. ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA...
5 KB (796 words) - 13:55, 14 November 2019
ones obtained by Profeta et al. INCAR SYSTEM = Si O2 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW =...
4 KB (456 words) - 13:16, 14 November 2019
the ones obtained by Sadoc et al. INCAR SYSTEM = Al F3 GGA = PE ISTART = 1 ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW =...
4 KB (535 words) - 13:15, 14 November 2019
non-spin-polarized calculation using ISTART=0 (or remove the WAVECAR file) and ICHARG=1. Use linear mixing by setting BMIX=0.0001 and BMIX_MAG=0.0001. Mix slowly...
5 KB (739 words) - 09:01, 14 November 2019
