Dear Dexi, Maybe try strict params: PAO.EnergyShift 65 meV DM.MixingWeight 0.1 DM.NumberPulay 2 What is your system?
2015-03-05 13:35 GMT+04:00 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 > > > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
