********************************************************************************* 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 22:06:59 2022 ---------------------------------------- DCDFTB input generated from CMMDE code ---------------------------------------- 4 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 1 and element 3 : N-O.skf is used Pair of element 1 and element 4 : N-C.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 Pair of element 2 and element 3 : H-O.skf is used Pair of element 2 and element 4 : H-C.skf is used Pair of element 3 and element 1 : O-N.skf is used Pair of element 3 and element 2 : O-H.skf is used Pair of element 3 and element 3 : O-O.skf is used Pair of element 3 and element 4 : O-C.skf is used Pair of element 4 and element 1 : C-N.skf is used Pair of element 4 and element 2 : C-H.skf is used Pair of element 4 and element 3 : C-O.skf is used Pair of element 4 and element 4 : C-C.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 = 12 Number of basis functions = 20 Number of electrons = 24 Charge of system = 0 Spin multiplicity = 1 Number of occupied orbitals = 12 Total number of atoms = 8 *** Start single point energy calculation *** **************************** *** Start DFTB-3rd calculation *** **************************** Iter. Total energy Energy diff. Density diff. Fermi level ------------------------------------------------------------------------- 1 0.3479008717 0.3479008717 1.9506466797 -0.1115352002 2 -11.3122402025 -11.6601410742 0.0702348004 -0.1110158503 3 -11.3277096517 -0.0154694492 0.2015377697 -0.0754266433 4 -11.3390594090 -0.0113497573 0.0419921088 -0.0804480581 5 -11.3398762461 -0.0008168371 0.0015318572 -0.0802142121 6 -11.3398761191 0.0000001270 0.0006830513 -0.0798764114 7 -11.3398773212 -0.0000012021 0.0003060022 -0.0798431056 8 -11.3398773971 -0.0000000759 0.0000659840 -0.0798733959 9 -11.3398774041 -0.0000000070 0.0000178930 -0.0798864064 10 -11.3398774049 -0.0000000008 0.0000001592 -0.0798865602 Final DFTB-3rd Energy = -11.3398774049 Eh after 10 iterations Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:59 2022