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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 22:06:40 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 : 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 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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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 = 5
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Number of basis functions = 7
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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 = 4
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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 0.0701677042 0.0701677042 1.3375824749 0.0362054108
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2 -3.5336913704 -3.6038590746 0.0057216942 0.0432313743
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3 -3.5337342485 -0.0000428781 0.0033642362 0.0545196971
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4 -3.5337371770 -0.0000029285 0.0009453929 0.0545262028
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5 -3.5337380306 -0.0000008536 0.0001335439 0.0545155673
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6 -3.5337380453 -0.0000000148 0.0000085308 0.0545148118
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7 -3.5337380454 -0.0000000001 0.0000000242 0.0545148115
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Final DFTB-3rd Energy = -3.5337380454 Eh after 7 iterations
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Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:40 2022
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