Thank you Alex, I have seen in some papers the author said we ralxed the system using DZP and to save time we used SZP in the electronic calculation. Now what I conclude is : in the relaxation part I could use any basis set but for the electrode and scattering calculations I have to use the same basis set in both, is this right?
M On Fri, Aug 30, 2013 at 9:04 AM, Alex Pak <[email protected]> wrote: > 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]> >
