A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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116 lines
3.7 KiB

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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)
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Execution of DCDFTBMD begun Thu Apr 28 11:02:11 2022
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DCDFTB input generated from CMMDE code
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2 kinds of elements will be used
Pair of element 1 and element 1 : H-H.skf is used
Pair of element 1 and element 2 : H-O.skf is used
Pair of element 2 and element 1 : O-H.skf is used
Pair of element 2 and element 2 : O-O.skf is used
SCC = True
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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
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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
Number of basis functions = 6
Number of electrons = 8
Charge of system = 0
Spin multiplicity = 1
Number of occupied orbitals = 4
Total number of atoms = 3
*** Start single point energy calculation ***
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*** Start DFTB-3rd calculation ***
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Iter. Total energy Energy diff. Density diff. Fermi level
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1 0.0601748345 0.0601748345 1.9974684210 0.0236341890
2 -4.0703944803 -4.1305693148 0.0127369004 0.0347748622
3 -4.0709492355 -0.0005547553 0.0252954321 0.0540151416
4 -4.0714064681 -0.0004572326 0.0006079071 0.0542640170
5 -4.0714067582 -0.0000002901 0.0000432496 0.0542796643
6 -4.0714067595 -0.0000000013 0.0000005474 0.0542798604
Final DFTB-3rd Energy = -4.0714067595 Eh after 6 iterations
Execution of DCDFTBMD terminated normally Thu Apr 28 11:02:11 2022