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...
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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
