Dear siesta users and developers： I found for transiesta in siesta-3.0-rc2 of parrellel compiled, as I followed every steps in the manual on Tests/transiesta/Fast, exactly same fdf, I got different results from example output in Fast/Scat/OUT and OUT_TBT. In example output in Fast/Scat/OUT:
coxmol: Writing XMOL coordinates into file scat.fast.xyz siesta: Program's energy decomposition (eV): siesta: Eions = 177.365894 siesta: Ena = 43.257184 siesta: Ekin = 118.232278 siesta: Enl = -32.081896 siesta: DEna = 1.533467 siesta: DUscf = 0.024881 siesta: DUext = 0.000000 siesta: Exc = -63.804625 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -110.205072 siesta: Etot = -110.204606 siesta: FreeEng = -110.204606 In my results: stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -50.140916 siesta: Eions = 177.365894 siesta: Ena = 43.257184 siesta: Ekin = 128.750035 siesta: Enl = -33.039288 siesta: DEna = 0.000000 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -65.061150 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -110.198628 siesta: Etot = -103.459113 siesta: FreeEng = -103.459113 Eions exactly the same, but differnt Etot , FreeEng. And the latter adds Ebs ? For TBTrans results, mine is about twice the mangitude of example output in OUT_TBT (but not everywhere). Has anyone else found this problem? Or something wrong with my operation? I appreciate your suggestions about this problem. With best regards Menghao Wu
