Dear Deepak, Your problem should be related with TS.NumUsedAtomsLeft, TS.NumUsedAtomsRight, TS.BufferAtomsLeft, TS.BufferAtomsRight ... issues.
Check the positions of electrode and central region atoms. Regards On Mon, Jul 5, 2010 at 8:14 AM, deepak srinivasan <[email protected]>wrote: > sir > > i get the following error while running transiesta for scattering > characteristics for C-GGA (a file which i downloaded from this mailing list > only) > > *Left.GF already exist, will be overwritten! > Efermi: 0.0000000000000000 > GF: Spin number -> 1 > Got LEFT Electrode GF > Done > Begin RIGHT > unit cell: > 31.1805 0.0000 0.0000 > 0.0000 15.1178 0.0000 > 0.0000 0.0000 8.3203 > Size: 20736 > Right.GF already exist, will be overwritten! > Efermi: -0.0000000000000000 > GF: Spin number -> 1 > Got RIGHT Electrode GF > Done > ERROR: lastoR,NGR2 0 16 32 > 48 64 80 96 112 128 > 144 160 176 192 208 224 > -4375 -5920 144 > ERROR: Unexpected no. orbs. in R elec. > ERROR STOP from Node: 0 > * > my right and left electrodes are identical and hence i use the same TSHS > file. > also while running the code the values of Eharris(eV) E_KS(eV) > FreeEng(eV) dDmax Ef(eV) vary greatly for myself(am using siesta 3 beta) > and my professor(who uses siesta 3.0 rc-1) for the same code. is it because > of the flaws in beta version? > > > > regards > deepak > 2nd Year Under Graduate > Electronics Design and Manufacturing > IIIT (D&M),Kancheepuram > IIT Madras Campus,Chennai > -- /------------------------------------------------------------------\ Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/Türkiye Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 UNAM-web : www.nano.org.tr
