********************************************************************************* 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 Thu Apr 28 11:02:11 2022 ---------------------------------------- DCDFTB input generated from CMMDE code ---------------------------------------- 2 kinds of elements will be used Pair of element 1 and element 1 : H-H.skf is used Pair of element 1 and element 2 : H-O.skf is used Pair of element 2 and element 1 : O-H.skf is used Pair of element 2 and element 2 : O-O.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 = 4 Number of basis functions = 6 Number of electrons = 8 Charge of system = 0 Spin multiplicity = 1 Number of occupied orbitals = 4 Total number of atoms = 3 *** Start single point energy calculation *** **************************** *** Start DFTB-3rd calculation *** **************************** Iter. Total energy Energy diff. Density diff. Fermi level ------------------------------------------------------------------------- 1 0.0601748345 0.0601748345 1.9974684210 0.0236341890 2 -4.0703944803 -4.1305693148 0.0127369004 0.0347748622 3 -4.0709492355 -0.0005547553 0.0252954321 0.0540151416 4 -4.0714064681 -0.0004572326 0.0006079071 0.0542640170 5 -4.0714067582 -0.0000002901 0.0000432496 0.0542796643 6 -4.0714067595 -0.0000000013 0.0000005474 0.0542798604 Final DFTB-3rd Energy = -4.0714067595 Eh after 6 iterations Execution of DCDFTBMD terminated normally Thu Apr 28 11:02:11 2022