Thank you again Alex, Have a nice day!
On Fri, Aug 30, 2013 at 9:19 AM, Alex Pak <[email protected]> wrote: > 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]> >
