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
