Dec 22, 2020 · The defaults are ISMEAR=1 and SIGMA=0.2, which is quite different. If the energy is at all sensitive to SIGMA , then you may notice a slight difference in energies depending on which flags are used.

Oct 24, 2022 · For gapped systems, I understand that the tetrahedron method (ISMEAR = -5 in VASP) is recommended for a high-quality DOS (Ref: the VASP wiki this paper). However, if I were to do a BS calculation with a line mode KPOINTS file such as. Line_mode KPOINTS file 20 Line_mode Reciprocal 0.0 0.0 0.0 ! \Gamma 0.3333333333333333 0.3333333333333333 0.0 !

Jun 11, 2023 · For the calculation of the total energy in bulk materials, we recommend the tetrahedron method with Blöchl corrections (ISMEAR=-5). This method also gives a good account of the electronic density of states (DOS). The only drawback is that the method is not variational with respect to the partial occupancies.

Aug 16, 2020 · [ISMEAR=1, SIGMA=0.2] (Keep the entropy term less than 1 meV per atom. For semiconductors or insulators, use the tetrahedron method [ISMEAR=-5], if the cell is too large (or if you use only a single or two k-points) use ISMEAR=0 in …

Aug 28, 2021 · ISMEAR=-5 gives you the correct Fermi energy. Usually, the Fermi level is set to the VBM. If you shift the BS by the Fermi energy from the DOS calculation with ISMEAR=-5, you will find your Fermi level is set to VBM.

istart = 0 ismear = 0 sigma = 0.05 ibrion = -1 nsw = 0 prec = normal encut = 300 ev nelm = 200 ediff = 1e-6 nbands = 120 lsorbit = .true. ispin = 2 magmom = 0 0 0 0 0 0 0 0 -2.7 0 0 2.7 gga_compat = .false. isym =-1 ldau=.true. ldautype = 3 ldaul = -1 3 ldauu = 0 6.3 ldauj = 0 0.7 lmaxmix = 6 ldauprint = 1 for the band structure calculation:

Jan 3, 2021 · If you use ISMEAR=-5, it is not necessary to set SIGMA. Return to the disagreement between the band structure and density of states (DOS) disagreement. I think the bandgap of 2.283 eV shown on their webpage is read from the DOS.

Feb 26, 2021 · NELM=300 #nr. of electronic steps ISMEAR=0 #part. occupancies: -5 Blochl -4-tet -1-fermi 0-gaus 0 MP SIGMA=0.01 #broadening in eV -4-tet -1-fermi 0-gaus IALGO=38 #algorithm #LREAL=Auto #Auto for large cell, False for small cell #Magnetic and SOC related tags #ISPIN=2 #spin polarized calculation (2-yes 1-no) #MAGMOM=15*0 17*0 #initial ...

Jan 5, 2022 · There are a few parameters that might be tricky, for example, ISMEAR should be different for different systems, it depends on whether the system is metal or semiconductor. My question is: How does ASE choose the INCAR tags smartly or …

Mar 4, 2021 · EDIFFG = 1E-2 ISMEAR = 0 SIGMA = 0.05 ENCUT = 337 NSW = 100 ISIF = 3 IBRION = 2 #SCAN-RVV10 METAGGA = SCAN LUSE_VDW = .TRUE. BPARAM = 15.7 LASPH = .TRUE. NPAR = 32 KPAR = 12 What am I doing wrong? Is ISIF=3 not a good idea for 2D materials? Or is it impossible to use implemented geometry optimization procedures for 2D materials with VASP?