********************************************************************************* DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP DD DD FF TTT BB B UU UU PP PP DD DD FFFF TTT BBBBBB UU UU PPPPPP DD DD FF TTT BB BB UU UU PP DDDDDD FF TTT BBBBBB UUUUU PP VERSION 2.1 (Feb 2022) ********************************************************************************* Execution of DCDFTBMD begun Fri Jun 3 22:06:40 2022 ---------------------------------------- DCDFTB input generated from CMMDE code ---------------------------------------- 2 kinds of elements will be used Pair of element 1 and element 1 : N-N.skf is used Pair of element 1 and element 2 : N-H.skf is used Pair of element 2 and element 1 : H-N.skf is used Pair of element 2 and element 2 : H-H.skf is used SCC = True --------------------- Max cycle = 200 Energy convergence = 1.0E-06 Density convergence = 1.0E-06 Charge mixing method = Broyden Broyden iteration = 70 Mixing parameter = 2.0E-01 Eigensolver = DSYGVD Damping gamma X-H = True Exponent zeta = 4.00 Orbital resolved SCC = False Third order diagonal = False Third order full = True Spin contribution = False CPE response density = False Mayer bond order = False CM5 charge = False Polarizability = False External field = False Point charge = False Pseudodiagonalization = False Cubic splined gamma = False Direct SCC = False Weighted Mulliken = False Hubbard U correction = False Onsite correction = False Long-range correction = False Generalized Born = False Solvent surface area = False Read charge = NONE DC = False --------------------- DISP = False --------------------- PBC = False --------------------- TD = False --------------------- OPT = False --------------------- DIMER = False --------------------- MCM = False --------------------- NEB = False --------------------- FREQ = False --------------------- MD = False --------------------- MISC = False --------------------- Total number of basis set shells = 5 Number of basis functions = 7 Number of electrons = 8 Charge of system = 0 Spin multiplicity = 1 Number of occupied orbitals = 4 Total number of atoms = 4 *** Start single point energy calculation *** **************************** *** Start DFTB-3rd calculation *** **************************** Iter. Total energy Energy diff. Density diff. Fermi level ------------------------------------------------------------------------- 1 0.0701677042 0.0701677042 1.3375824749 0.0362054108 2 -3.5336913704 -3.6038590746 0.0057216942 0.0432313743 3 -3.5337342485 -0.0000428781 0.0033642362 0.0545196971 4 -3.5337371770 -0.0000029285 0.0009453929 0.0545262028 5 -3.5337380306 -0.0000008536 0.0001335439 0.0545155673 6 -3.5337380453 -0.0000000148 0.0000085308 0.0545148118 7 -3.5337380454 -0.0000000001 0.0000000242 0.0545148115 Final DFTB-3rd Energy = -3.5337380454 Eh after 7 iterations Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:40 2022