Hi all, It seems to solve this problem by increase TS.biasContour.NumPoints to 10.
But one more question: How to select this value with different bais? or this value is important to the results or not? On Mon, Aug 13, 2012 at 5:15 PM, Longhua Li <[email protected]> wrote: > Dear all, > > I have strange question to ask. this question is about transiesta under > bais. > > I have successfully performed a transiesta calculation with zero bais > (TS.Voltage = 0.0 eV) > > Then I continue the calculation with TS.Voltage = 0.1 eV started from the > .TSHS obtain previously. However, the transiesta stop for the following > error: > " Real-axis: From EFermiR to EFermiL > Gaussian fermi contour, ngau= -1 > ERROR: No. points= 5 not valid for real axis gaussian > quadrature, mi > n 10 > ERROR: Contour: too few points for real axis int > " > > My Transiesta options are: > "SolutionMethod transiesta > # TS options > TS.Voltage 0.1 eV #default=0 > TS.MixH true #default=false > #TS.TriDiag true #default=false > # ELECTRODE options > TS.HSFileLeft ./Au-LEL.TSHS > TS.NumUsedAtomsLeft 147 > TS.BufferAtomsLeft 0 > TS.HSFileRight ./Au-LEL.TSHS > TS.NumUsedAtomsRight 147 > TS.BufferAtomsRight 0 > # GF options > #TS.CalcGF false > TS.ComplexContour.Emin -30.0 eV > TS.ComplexContour.NPoles 6 > TS.ComplexContour.NCircle 30 > TS.ComplexContour.NLine 10 > # BIAS OPTIONS > TS.biasContour.NumPoints 5 > " > > Does anybody has experiences on such a problem? > > Thanks in advance, > arlonne > -- ---------------------------------------- Longhua Li Prof. Arthur J. Freeman's Group Department of Physics and Astronomy Northwestern University F263 Tech Institute 2145 Sheridan Road Phone: 847 491 8640
