Dear Xavier, > performed a calculation using 6x6x6 k-point in SCF (fixed > occupations) and 10x10x10 in NSCF (tetrahedra occupations). The E > fermi was equal to the HOMO value (1.04 eV). However, when I increase > (e.g. 8x8x8 and 12x12x12,
It is normal that the Fermi level changes for the calculation to calculation with different set of k-points or cutoff energies. Because the energy standard (energy zero) can not be defined solely in the DFT calculation. > respectively) or decrease (e.g. 4x4x4 and 8x8x8) the number of > k-points in each calculation, the E fermi (6.03 eV) and HOMO (1.04 > eV) are quite different. You should try to plot the DOS figures with shifting the energy scale. The easiest way to do this is to set the E fermi equal to 0. E(4x4x4) = E(4x4x4) - 1.04 E(6x6x6) = E(6x6x6) - 6.03 The resultant DOS figures of the two will be identical. 敬具 西館 best regards nisid...@iwate-u.ac.jp kazume.nishid...@gmail.com 2021年12月29日 5:17 +0900、José Xavier via users <users@lists.quantum-espresso.org> のメール: > Dear QE users, > > I performed a calculation using 6x6x6 k-point in SCF (fixed occupations) and > 10x10x10 in NSCF (tetrahedra occupations). The E fermi was equal to the HOMO > value (1.04 eV). However, when I increase (e.g. 8x8x8 and 12x12x12, > respectively) or decrease (e.g. 4x4x4 and 8x8x8) the number of k-points in > each calculation, the E fermi (6.03 eV) and HOMO (1.04 eV) are quite > different. > > Could someone explain to me why is this happening? > > > Sincerely, > José Xavier > Department of Biophysics and Pharmacology > Federal University of Rio Grande do Norte > Natal, Brazil > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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