Dear Teacher Zhang: In my case, transiesta calculation is failed, then even though I've set "WriteMullikenPop 1" , not any Mulliken population existed in the OUTPUT. I'm not very clearly that where to find coressponding information of Mulliken population.The output is just as attached. Sincerely, Dexi Shao
2015-03-05 17:35 GMT+08:00 Guangping Zhang <zgp...@126.com>: > Hi Dexi, > > I suspect your job converged to a very bad position. You can see this from > the SCF charge of this system. > > TranSiesta: Qsol,Qtot: NaN 792.000 1.000 > > Normally, Qsol and Qtot should very close to each other. So you can have a > look at the Mulliken population of the siesta run which gives a initial > guess for the transiesta run. > > Best regards, > > Guangping > > On 2015/3/5 10:14, 邵德喜 wrote: > > Dear everyone: > I,m sorry to disturb but that error "NaN"(maybe not a number for short) in > transiesta calculation appears just as follows: > > From SIESTA: Efermi= -5.695 > qc0 : 0.000 > qcn0 : NaN > nou,NGL,NGR: 1512 168 168 > TranSiesta: Qsol,Qtot: NaN 792.000 1.000 > > siesta: Program's energy decomposition (eV): > siesta: Ebs = NaN > siesta: Eions = 50963.015191 > siesta: Ena = 8705.152067 > siesta: Ekin = NaN > siesta: Enl = NaN > siesta: DEna = NaN > siesta: DUscf = NaN > ... > > I beg anyone who get it can tell me what's the matter, and any comments > and advice will be appreciated. > Dexi Shao > > >