Dear All: There are four quantities (qc0, qcn0,Qsol,Qtot) about electric charge in transiesta calculation(shown as following). >From SIESTA: Efermi= -4.805 qc0 : 0.000 qcn0 : 456.635 nou,NGL,NGR: 3731 832 832 TranSiesta: Qsol,Qtot: 483.480 957.000 1.000
transiesta: TSiscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) transiesta: 1 -25796.9060 -25694.0764 -25694.0764 85.4730 -4.8048 timer: Routine,Calls,Time,% = IterSCF 44 118292.741 80.25 elaps: Routine,Calls,Wall,% = IterSCF 44 59371.237 80.29 timer: Routine,Calls,Time,% = TS 1 28704.656 19.47 elaps: Routine,Calls,Wall,% = TS 1 14364.325 19.43 TranSiesta: Qsol,Qtot: 534.939 957.000 1.000 transiesta: 2 -88127.8734 12349.9694 12349.9694228.7030 -4.8048 TranSiesta: Qsol,Qtot: 488.859 957.000 1.000 I guess that the Qtot is the total valence electron number of scatter region. But I have no idea about the other three. Especially the qc0, and Qsol are non-integral quantity, which means that there occur some charge transferring. Those charge transfer from where to where? Anyone please give any simple explanation. Thank you very much in advance! Best regards, Wei