So definitely I don't have the NetCDF support since I can't see NetCDF support.
On Thu, Mar 27, 2014 at 8:43 PM, zgp121 <zgp...@126.com> wrote: > In addition, if your transiesta is a NetCDF supported one, you will see > this at the head of the output file. > > PARALLEL version > TRANSIESTA support > NetCDF support > > 2014-03-28 > ------------------------------ > ------------------------------ > *发件人：*"zgp121"<zgp...@126.com> > *发送时间：*2014-03-28 01:40 > *主题：*Re: Re: [SIESTA-L] EigenChannels problem in Inelastica > *收件人：*"siesta-l"<siesta-l@uam.es> > *抄送：* > > So, I think your NetCDF supported transiesta does not working properly. > If it can run, I do not think it is a NetCDF supported one. > > 2014-03-28 > ------------------------------ > ------------------------------ > *发件人：*Behnaz Bagheri <behnaz.bagher...@gmail.com> > *发送时间：*2014-03-28 01:33 > *主题：*Re: [SIESTA-L] EigenChannels problem in Inelastica > *收件人：*"siesta-l"<siesta-l@uam.es> > *抄送：* > > Thank you. I have NetCDF supported transiesta but it doesn't produce me > ion.nc! I don't know why? > > > On Thu, Mar 27, 2014 at 6:30 PM, zgp121 <zgp...@126.com> wrote: > >> You need the files named *ion.nc, where contains the basis for each >> element used. The *ion.nc file can be generated by a NetCDF supported >> transiesta or siesta executable. >> >> Wish it helps. >> >> >> 2014-03-27 >> ------------------------------ >> ------------------------------ >> *发件人：*Behnaz Bagheri <behnaz.bagher...@gmail.com> >> *发送时间：*2014-03-27 23:16 >> *主题：*[SIESTA-L] EigenChannels problem in Inelastica >> *收件人：*"siesta-l"<siesta-l@uam.es> >> *抄送：* >> >> Dear Siesta users, >> >> I tried to use Inelastica package and tried to redo the examples in it >> Tsrun using Eigenchannel and did the same as its tutorial: >> http://sourceforge.net/apps/mediawiki/inelastica/index.php?title=Tutoria >> >> By typing EigenChannels EC in Tsrun directory I got this error massage: >> >> Eigenchannels script that calculates: >> 1) Eigenchannels, Paulsson et al. PRB 76, 115117 (2007). >> 2) Fermi golden rule scattering rates, Paulsson et al. PRL 100, 226604 >> (2008). >> 3) Bond currents. >> >> For help use --help! >> >> ['EC'] >> >> Eigenchannels : Creating folder EC >> /usr/local/software/Inelastica-1.1/bin/EigenChannels EC >> >> ################################################################################## >> ## Eigenchannel options >> fdfFile : ./RUN.fdf >> Ef [eV] : 0.000000 >> NumChan : 4 >> Res [Ang] : 0.400000 >> PhononNetCDF : None >> iSpin : 1 >> kPoint : [0.000000,0.000000] >> BothSides : False >> Device [from,to] : [3,9] >> DestDir : EC >> >> ################################################################################## >> Reading geometry from "Si1D_Perf.XV" file >> SiestaIO.ReadXVFile: Reading Si1D_Perf.XV >> SiestaIO.ReadXVFile: Reading >> /home/behnaz/Practicefile/transiesta/1D_Si_chain/Step3_PerfectChain/Si1D_Perf.XV >> Traceback (most recent call last): >> File "/usr/local/software/Inelastica-1.1/bin/EigenChannels", line 4, in >> <module> >> IE.main() >> File >> "/usr/local/software/Inelastica-1.1/lib/python2.7/site-packages/Inelastica/EigenChannels.py", >> line 32, in main >> readbasis() >> File >> "/usr/local/software/Inelastica-1.1/lib/python2.7/site-packages/Inelastica/EigenChannels.py", >> line 56, in readbasis >> basis = SIO.BuildBasis(fn[0], general.from_atom, general.to_atom) >> File >> "/usr/local/software/Inelastica-1.1/lib/python2.7/site-packages/Inelastica/SiestaIO.py", >> line 1160, in BuildBasis >> nn += ions[an].numorb >> KeyError: 14 >> >> >> I really appreciate it if anybody can help me with that. I am a beginner! >> >> With kind regards, >> Behnaz >> > >
