92708002 -Hartree energ DENC = -281.84385691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.11948841 PAW double counting = 245.99840262 -247.84808825 entropy...
8 KB (1,280 words) - 20:52, 12 May 2023
complex POSCAR found : 1 types and 1 ions scaLAPACK will be used LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup...
4 KB (626 words) - 14:16, 14 November 2019
local field effects within the RPA (default) or # including changes in the DFT xc-potential (LRPA=.FALSE.). # N.B.: beware one first has to have done a # calculation...
7 KB (1,091 words) - 08:43, 14 November 2019
calculations column KS-energies equals QP-energies in previous step and V_xc(KS)= KS-energies - (<T + V_ion + V_H > + <T+V_H+V_ion>^1 + <V_x>^1) k-point...
6 KB (791 words) - 13:20, 14 November 2019
and ## without local field effects in RPA and due to ## changes in the DFT xc-potential ## N.B.: beware one first has to have done a ## calculation with...
2 KB (308 words) - 13:20, 14 November 2019
field effects within the RPA (default) or ## including changes in the DFT xc-potential (LRPA=.FALSE.). ## N.B.: beware one first has to have done a ##...
7 KB (1,000 words) - 08:45, 14 November 2019
