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 <[email protected]> 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 <[email protected]> > *发送时间：*2014-03-27 23:16 > *主题：*[SIESTA-L] EigenChannels problem in Inelastica > *收件人：*"siesta-l"<[email protected]> > *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 >
