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133 lines
4.7 KiB
133 lines
4.7 KiB
2 years ago
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*********************************************************************************
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DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP
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DD DD FF TTT BB B UU UU PP PP
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DD DD FFFF TTT BBBBBB UU UU PPPPPP
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DD DD FF TTT BB BB UU UU PP
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DDDDDD FF TTT BBBBBB UUUUU PP
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VERSION 2.1 (Feb 2022)
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*********************************************************************************
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Execution of DCDFTBMD begun Fri Jun 3 22:06:59 2022
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----------------------------------------
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DCDFTB input generated from CMMDE code
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----------------------------------------
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4 kinds of elements will be used
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Pair of element 1 and element 1 : N-N.skf is used
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Pair of element 1 and element 2 : N-H.skf is used
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Pair of element 1 and element 3 : N-O.skf is used
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Pair of element 1 and element 4 : N-C.skf is used
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Pair of element 2 and element 1 : H-N.skf is used
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Pair of element 2 and element 2 : H-H.skf is used
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Pair of element 2 and element 3 : H-O.skf is used
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Pair of element 2 and element 4 : H-C.skf is used
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Pair of element 3 and element 1 : O-N.skf is used
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Pair of element 3 and element 2 : O-H.skf is used
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Pair of element 3 and element 3 : O-O.skf is used
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Pair of element 3 and element 4 : O-C.skf is used
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Pair of element 4 and element 1 : C-N.skf is used
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Pair of element 4 and element 2 : C-H.skf is used
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Pair of element 4 and element 3 : C-O.skf is used
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Pair of element 4 and element 4 : C-C.skf is used
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SCC = True
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---------------------
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Max cycle = 200
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Energy convergence = 1.0E-06
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Density convergence = 1.0E-06
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Charge mixing method = Broyden
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Broyden iteration = 70
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Mixing parameter = 2.0E-01
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Eigensolver = DSYGVD
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Damping gamma X-H = True
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Exponent zeta = 4.00
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Orbital resolved SCC = False
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Third order diagonal = False
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Third order full = True
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Spin contribution = False
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CPE response density = False
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Mayer bond order = False
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CM5 charge = False
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Polarizability = False
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External field = False
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Point charge = False
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Pseudodiagonalization = False
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Cubic splined gamma = False
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Direct SCC = False
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Weighted Mulliken = False
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Hubbard U correction = False
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Onsite correction = False
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Long-range correction = False
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Generalized Born = False
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Solvent surface area = False
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Read charge = NONE
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DC = False
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---------------------
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DISP = False
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---------------------
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PBC = False
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---------------------
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TD = False
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---------------------
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OPT = False
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---------------------
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DIMER = False
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---------------------
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MCM = False
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---------------------
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NEB = False
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---------------------
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FREQ = False
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---------------------
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MD = False
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---------------------
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MISC = False
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---------------------
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Total number of basis set shells = 12
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Number of basis functions = 20
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Number of electrons = 24
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Charge of system = 0
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Spin multiplicity = 1
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Number of occupied orbitals = 12
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Total number of atoms = 8
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*** Start single point energy calculation ***
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****************************
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*** Start DFTB-3rd calculation ***
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****************************
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Iter. Total energy Energy diff. Density diff. Fermi level
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-------------------------------------------------------------------------
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1 0.3479008717 0.3479008717 1.9506466797 -0.1115352002
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2 -11.3122402025 -11.6601410742 0.0702348004 -0.1110158503
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3 -11.3277096517 -0.0154694492 0.2015377697 -0.0754266433
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4 -11.3390594090 -0.0113497573 0.0419921088 -0.0804480581
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5 -11.3398762461 -0.0008168371 0.0015318572 -0.0802142121
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6 -11.3398761191 0.0000001270 0.0006830513 -0.0798764114
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7 -11.3398773212 -0.0000012021 0.0003060022 -0.0798431056
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8 -11.3398773971 -0.0000000759 0.0000659840 -0.0798733959
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9 -11.3398774041 -0.0000000070 0.0000178930 -0.0798864064
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10 -11.3398774049 -0.0000000008 0.0000001592 -0.0798865602
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Final DFTB-3rd Energy = -11.3398774049 Eh after 10 iterations
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Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:59 2022
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