You do not need to replace the files. You should directly download the whole tar source code for that subversion. Use this link to download the most recent subversion from SVN: http://sourceforge.net/code-snapshots/svn/i/in/inelastica/code/inelastica-code-315.zip. After sucessfully compling it, you can use "EigenChannels --help" to see how to use it. For the eigenstates of molecular region, you can use commands like
EigenChannels -n 0 -f ./*fdf -M 3.0 EIG To do this, be sure flags are included in TS.TBTPDOSFrom and TS.TBT.To in the *fdf file. Cheers 2014-07-25 发件人：Akshu <[email protected]> 发送时间：2014-07-25 22:41 主题：Re: [SIESTA-L] EigenChannels problem in Inelastica 收件人："[email protected]"<[email protected]> 抄送： Dear Guangping I want to find eigen states of molecular region in a transport calculation. As advised by you in mail archive I downloaded Inelastica1.1 and then replaced scripts in package directory with subversion files.... Then I installed Inelastica and run EigenChannels --fdf=input.fdf --MolecularStates=2.0 I get the error Traceback (most recent call last) : File "usr/local/bin/EigenChannels" line 4, in <module>, IE.main() TypeError: main() takes exactly 1 argument (0 given) On 25-Jul-2014, at 8:07 pm, "zgp121"<[email protected]> wrote: Please give more information on how you use the EigenChannels commands. That would be much of useful. Otherwiese, nothing can be deduced. 2014-07-25 发件人：Akshu <[email protected]> 发送时间：2014-07-25 21:03 主题：[SIESTA-L] EigenChannels problem in Inelastica 收件人："[email protected]"<[email protected]> 抄送： Dear siesta users When I try to run EigenChannels script in revised subversion of Inelastica package to get the eigen states I get the following error: TypeError: main() takes exactly 1 argument (0 given) Can someone help with this... Thanks Akshu
