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118 lines
3.8 KiB
118 lines
3.8 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 22:04:21 2022
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----------------------------------------
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DCDFTB input generated from CMMDE code
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----------------------------------------
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2 kinds of elements will be used
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Pair of element 1 and element 1 : O-O.skf is used
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Pair of element 1 and element 2 : O-H.skf is used
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Pair of element 2 and element 1 : H-O.skf is used
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Pair of element 2 and element 2 : H-H.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 = 4
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Number of basis functions = 6
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Number of electrons = 8
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Charge of system = 0
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Spin multiplicity = 1
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Number of occupied orbitals = 4
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Total number of atoms = 3
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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 0.0434672940 0.0434672940 1.9641122450 -0.0108194184
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2 -4.0677966524 -4.1112639464 0.0156392351 0.0007070920
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3 -4.0686094043 -0.0008127519 0.0324507141 0.0205870538
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4 -4.0693213533 -0.0007119489 0.0009814288 0.0209081784
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5 -4.0693220651 -0.0000007118 0.0000733096 0.0209298576
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6 -4.0693220687 -0.0000000035 0.0000010406 0.0209301582
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7 -4.0693220687 -0.0000000000 0.0000000478 0.0209301579
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Final DFTB-3rd Energy = -4.0693220687 Eh after 7 iterations
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Execution of DCDFTBMD terminated normally Fri Jun 3 22:04:21 2022
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