calculation should be the same! LOPTICS = .TRUE.; LPEAD = .FALSE. ISYM = -1 OMEGAMAX = 40 Finally the averaging over multiple grids should should give spectra...
6 KB (1,027 words) - 13:47, 14 November 2019
0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 128 LOPTICS = .TRUE. ; LPEAD = .TRUE. OMEGAMAX = 40 We use exact diagonalization for this step (ALGO=EXACT) and keep 128...
6 KB (791 words) - 13:20, 14 November 2019
{\displaystyle \omega=10} eV, add OMEGAMAX = 10 to the INCAR and restart VASP. In contrast, adding following two lines to the INCAR OMEGAMAX = 10 NOMEGAR = 0 tells...
13 KB (1,897 words) - 09:10, 28 March 2025
E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX = 40 The KPOINTS file will be automatically generated in this example....
7 KB (1,046 words) - 14:17, 14 November 2019
