Hi i test the ~/siesta-trunk-458/Obj/Tests/batio3, and the part of batio3.out is
*stepf: Fermi-Dirac step function* *siesta: Program's energy decomposition (eV):* *siesta: Ebs = -919.531014* *siesta: Eions = 5133.559120* *siesta: Ena = 829.873358* *siesta: Ekin = 1668.379157* *siesta: Enl = -401.365750* *siesta: DEna = 0.000057* *siesta: DUscf = 0.000000* *siesta: DUext = 0.000000* *siesta: Exc = -563.482718* *siesta: eta*DQ = 0.000000* *siesta: Emadel = 0.000000* *siesta: Emeta = 0.000000* *siesta: Emolmec = 0.000000* *siesta: Ekinion = 0.000000* *siesta: Eharris = -3617.963448* *siesta: Etot = -3600.155017* *siesta: FreeEng = -3600.155017* * scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)* * scf: 1 -3617.9634 -3600.1550 -3600.1550 1.96137 -5.3223* *timer: Routine,Calls,Time,% = IterSCF 1 4.635 27.22* * scf: 2 -3767.0806 -3562.6921 -3562.6936 17.49941 -4.0278* *Using DM_mixed to compute the final energy and forces* *Consider using 'SCF.MixAfterConvergence F', mixing H or mixing the charge density* *grdsam: Reading %block GridCellSampling* *grdsam: Grid-cell sampling, point 0* *grdsam: Generating displacements for grid-cell sampling* *grdsam: Grid-cell sampling, point 1* *New grid distribution: 1* and the corresponding part in the batio3.out file in the siesta-trunk-458/Obj/Tests/Reference s*tepf: Fermi-Dirac step function* *siesta: Program's energy decomposition (eV):* *siesta: Eions = 5133.559120* *siesta: Ena = 829.873358* *siesta: Ekin = 1668.379157* *siesta: Enl = -401.365750* *siesta: DEna = 0.000056* *siesta: DUscf = 0.000000* *siesta: DUext = 0.000000* *siesta: Exc = -563.482705* *siesta: eta*DQ = 0.000000* *siesta: Emadel = 0.000000* *siesta: Emeta = 0.000000* *siesta: Emolmec = 0.000000* *siesta: Ekinion = 0.000000* *siesta: Eharris = -3617.963433* *siesta: Etot = -3600.155005* *siesta: FreeEng = -3600.155005* *siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)* *siesta: 1 -3617.9634 -3600.1550 -3600.1550 1.9614 -5.3223* *timer: Routine,Calls,Time,% = IterSCF 1 93.164 90.86* *elaps: Routine,Calls,Wall,% = IterSCF 1 23.301 90.85* *grdsam: Reading %block GridCellSampling* *grdsam: Grid-cell sampling, point 0* *grdsam: Generating displacements for grid-cell sampling* *grdsam: Grid-cell sampling, point 1* *grdsam: Grid-cell sampling, point 2* *grdsam: Grid-cell sampling, point 3* *grdsam: Grid-cell sampling, point 4* *grdsam: Grid-cell sampling, point 5* *grdsam: Grid-cell sampling, point 6* *grdsam: Grid-cell sampling, point 7* so not only the data are different, the computational ways are different, there i am wondering the reference out file is generated by the same input with the test file？ thanks very much !!! *-- * lalala lalala
