Then, that's all right but how to tell if the cell of the electrode is large enough that interaction only exists between the nearest neighbour cell of electrodes? The output of the calciulation of electrode is attached below. Sincerely Dexi Shao
2015-03-05 21:07 GMT+08:00 Nick Papior Andersen <nickpap...@gmail.com>: > > > 2015-03-05 14:03 GMT+01:00 邵德喜 <dxshao...@gmail.com>: > >> Yeah， you mean that maybe I should make the electrode supercell so that >> interaction only exists between the nearest neighbour cell >> of electrodes? Is that all right? >> > Yes, however, this is a requirement for the correct calculation of the > self-energies, not "maybe" :) > However, check your electrode calculation to ensure this. > >> >> 2015-03-05 20:43 GMT+08:00 Nick Papior Andersen <nickpap...@gmail.com>: >> >>> But you have a pristine chain? >>> Or can't I see the stacking-fault? >>> Furthermore please check that the electrode obeys the principal cell >>> length, it seems like you have quite a short electrode. >>> >>> 2015-03-05 13:39 GMT+01:00 邵德喜 <dxshao...@gmail.com>: >>> >>>> Yeah, I add buffer layer here to guarantee the electrode to be more >>>> bulk. >>>> >>>> 2015-03-05 18:31 GMT+08:00 Nick Papior Andersen <nickpap...@gmail.com>: >>>> >>>>> Why are you using buffer atoms? >>>>> >>>>> 2015-03-05 11:10 GMT+01:00 邵德喜 <dxshao...@gmail.com>: >>>>> >>>>>> I,m sorry for forgetting to attached the input and output. >>>>>> Sincerely >>>>>> Dexi Shao >>>>>> >>>>>> 2015-03-05 18:05 GMT+08:00 邵德喜 <dxshao...@gmail.com>: >>>>>> >>>>>>> Thanks for all your replays, the Input and the output files are >>>>>>> attached beblow. >>>>>>> To teacher Zhang: I will have a llok of it then; >>>>>>> To Nick:Then I will carefully check the input; >>>>>>> To Максим, I will test it then. >>>>>>> Sincerely >>>>>>> Dexi Shao >>>>>>> >>>>>>> 2015-03-05 17:38 GMT+08:00 Максим Арсентьев <ars21031...@gmail.com>: >>>>>>> >>>>>>>> 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 >>>>>>>> >>>>>>> >>>>>>> >>>>>> >>>>> >>>>> >>>>> -- >>>>> Kind regards Nick >>>>> >>>> >>>> >>> >>> >>> -- >>> Kind regards Nick >>> >> >> > > > -- > Kind regards Nick >
OUTPUT.fdf
Description: application/vnd.fdf
