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
