Salaam, Happy Nowrouz. What's your problem exactly? Unfortunately I was not tracking your emails on mailing list but it seems that you have a basic problem with SIESTA to generate basis files. Could you compile the code and repeat the examples in its folders (DFT & NEGF)? I mean before go through Inelastic package, you are sure that the compiled code works correctly. If you could not find *ion.nc files in your running folder it means that you could not generate the basis. Unfortunately now I don't have access to the arch.make file but please send your arch.make file. Then I can go through and give feedback to you.
Best Reza On Mar 28, 2014 5:35 AM, "Behnaz Bagheri" <behnaz.bagher...@gmail.com> wrote: > It might be. Can you please tell me what have you included in the > arch.make file to get the support. I followed like in this: > > http://sourceforge.net/apps/mediawiki/inelastica/index.php?title=Installation_notes_%28Guangping_Zhang%29 > > Thanks again, > Behnaz > > > On Thu, Mar 27, 2014 at 8:40 PM, zgp121 <zgp...@126.com> wrote: > >> 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 >>> >> >> >
