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
