Could you try with a nonzero eta for the electrodes? Same goes for transiesta calculations with bias. Say a value of 1e-4 eV.
One cannot use eta==0 since the dos explodes if you hit an eigenstate. On Sat, 25 Jul 2020, 07:12 赵鸿远, <zhy...@tju.edu.cn> wrote: > Dear all, > I am using siesta4.1-b4 version. I want to calculate I-V curve for my > system. My scf and ts-scf calculations were done successfully with > transiesta code. An error occurs when I run tbtrans program to extract > data. > the screen shows following error: > > tbt: LHS Green function padding / memory: 715712 / 23.730 MB > tbt: RHS Green function padding / memory: 129600 / 14.787 MB > TT_eigen: Could not calculate eigenvalues. > > Intel MKL ERROR: Parameter 3 was incorrect on entry to ZGEBAL. > > Intel MKL ERROR: Parameter 4 was incorrect on entry to ZHSEQR. > -4 > TT_eigen: Could not calculate eigenvalues. > Stopping Program from Node: 22 > Stopping Program from Node: 22 > > > Could someone help me solve the problem? > > > Thanks, > > Zhao HY > > >
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