That's right. Though depending on the system, you need to make sure the SZP basis is good enough for your purposes.
Alex On Fri, Aug 30, 2013 at 10:12 AM, mahmoud ali <[email protected]> wrote: > 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]> >> > > -- *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]>
