In the electrode.fdf file, you use a DZP basis while in scat.fdf, you use a SZP basis. If you want to use the .TSHS from electrode.fdf, you should change scat.fdf to DZP.
Alex On Fri, Aug 30, 2013 at 3:12 AM, mahmoud ali <[email protected]> wrote: > Dear transiesta users, > I'm trying to run transport calculations for zigzag CNT. The attached two > input files for the electrode region are used, the electrode.fdf file is > the same file I have used to relax the CNT and the file input.fdf is a > file I found in siesta archive mail. Both files gave .TSHS without any > problem, but when I go to the next level of calculations ( include the > scattering region) I got an error from using the electrode.fdf file whereas > no such error came from using the input.fdf : > > ERROR: lastoL,NGL2 0 9 18 > 27 36 > 45 54 63 72 81 90 > 99 108 117 126 135 144 > 153 162 171 180 189 198 > 207 216 225 234 243 252 > 261 270 279 288 416 > ERROR: Unexpected no. orbs. in L elec. > ERROR STOP from Node: 0 > ERROR: Unexpected no. orbs. in L elec. > ERROR STOP from Node: 1 > ERROR: Unexpected no. orbs. in L elec. > > > I have used the same scat.fdf file for the scattering region in both cases. > > Any suggestions? > > > -- *Alexander J. Pak* Graduate Research Assistant - The Hwang Group Department of Chemical Engineering Cockrell School of Engineering The University of Texas at Austin 1 University Station, C0400 Austin, Texas 78712 CPE 4.422 | O: (512) 471-1839 M: (917) 637-0413 | [email protected] <[email protected]>
