sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE...
9 KB (1,330 words) - 09:45, 14 November 2019
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE...
10 KB (1,499 words) - 15:33, 15 April 2022
sufficiently large cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE...
10 KB (1,455 words) - 08:46, 19 July 2022
since the convergence is done via the super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC = .TRUE...
26 KB (4,023 words) - 15:22, 15 April 2022
ground state of our NiO system with the following INCAR: SYSTEM = NiO AFM PREC = A EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.2 ISPIN = 2 MAGMOM = 1.0 -1.0 1.0 -1...
13 KB (2,389 words) - 07:08, 19 September 2023
