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116 lines
3.7 KiB
116 lines
3.7 KiB
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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 Thu Apr 28 11:02:11 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 : H-H.skf is used |
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Pair of element 1 and element 2 : H-O.skf is used |
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Pair of element 2 and element 1 : O-H.skf is used |
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Pair of element 2 and element 2 : O-O.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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PBC = False |
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TD = False |
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OPT = False |
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DIMER = False |
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MCM = False |
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NEB = False |
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FREQ = False |
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MD = False |
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MISC = False |
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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 0.0601748345 0.0601748345 1.9974684210 0.0236341890 |
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2 -4.0703944803 -4.1305693148 0.0127369004 0.0347748622 |
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3 -4.0709492355 -0.0005547553 0.0252954321 0.0540151416 |
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4 -4.0714064681 -0.0004572326 0.0006079071 0.0542640170 |
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5 -4.0714067582 -0.0000002901 0.0000432496 0.0542796643 |
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6 -4.0714067595 -0.0000000013 0.0000005474 0.0542798604 |
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Final DFTB-3rd Energy = -4.0714067595 Eh after 6 iterations |
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Execution of DCDFTBMD terminated normally Thu Apr 28 11:02:11 2022
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