now: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -322856.6086 -321897.4955 -321897.4955 4.3754 -4.6544 siesta: 2 -369482.8872 -321593.2662 -321606.9558******** -3.9240 siesta: 3 -322892.9701 -321981.8400 -322024.9239 6.9204 -5.5319 siesta: 4 -322760.0912 -322001.1551 -322020.7656 3.5852 -4.9814 siesta: 5 -322725.4701 -322213.0836 -322219.4165 1.5959 -3.9194 siesta: 6 -326364.9807 -322232.7977 -322266.6891268.8885 -5.0784 siesta: 7 -326521.9062 -322233.7285 -322275.1775275.0563 -5.0678
with logarithmic dDmax: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -322856.6086 -321897.4955 -321897.4955 0.6410 -4.6544 siesta: 2 -369482.8872 -321593.2662 -321606.9558 3.7320 -3.9240 siesta: 3 -322892.9701 -321981.8400 -322024.9239 0.8401 -5.5319 siesta: 4 -322760.0912 -322001.1551 -322020.7656 0.5545 -4.9814 Why not printing logarithmic dDmax by default? We should not count the number of zero to understand the convergency level... On 04 February 2013, Artem Baskin <abas...@gmail.com> wrote: > Hey Siesta/Transiesta Users, > > I have a question about Transiesta. in particular I am interested in how to > calculate the density of states (total, projected, local) at non > equilibrium (under non zero bias). The problem is that if I include, let's > say, a block "ProjectedDensityOfStates" into the regular Transiesta input > file where I have to choose SolutionMethod as transiesta, then PDOS is not > calculated since it requires > the different SolutionMethod, namely, diagon or norder. > > Another question is did anybody try to calculate non equilibrium charge > density (due to the bias) from systemlabel.TSDE using Denchar? I have tried > to input into Denchar the Density Matrix calculated for a system under 1 V > but I did not find any difference compared to the non-biased case. Any > comments on this problem? > > One more question. Let's say we have a system whose LUMO orbital is lower > than the Fermi energy of electrodes in the absolute energy scale. I would > expect some charging of the sandwiched molecule due to the contacts with > electrodes. Did anybody tested this effect in Transiesta? > > Any info or comments would be greatly appreciated. > > Best, > > Artem Baskin >
