numerical inaccuracies so that an ab initio calculation is conducted from time to time even if the force field is accurate enough. So measuring only the decreasing...
25 KB (3,603 words) - 15:13, 15 April 2022
0 SIGMA = 0.01 LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. EDIFF = 1.E-6 NBANDS = 8 KPOINTS (see KPOINTS_HSE_bands...
7 KB (938 words) - 14:18, 14 November 2019
EDIFF = 1E-8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0 0 0 or to save some time use a "quick-and-dirty" setup (take KPOINTS.4): 4x4x4 0 G 4 4 4 0 0 0 POSCAR...
7 KB (1,091 words) - 08:43, 14 November 2019
number of bands with the NBANDS variable. However, since the computation time increases drastically with the number of bands, selecting initially very...
14 KB (2,134 words) - 15:30, 15 April 2022
tutorial, we only used a 4x4x4 cell since larger cells would be already quite time-consuming, but for the converged 5x5x5 cell both curves should look slightly...
26 KB (4,023 words) - 15:22, 15 April 2022
