A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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117 lines
3.8 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 Fri Jun 3 22:06:40 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 : N-N.skf is used
Pair of element 1 and element 2 : N-H.skf is used
Pair of element 2 and element 1 : H-N.skf is used
Pair of element 2 and element 2 : H-H.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 = 5
Number of basis functions = 7
Number of electrons = 8
Charge of system = 0
Spin multiplicity = 1
Number of occupied orbitals = 4
Total number of atoms = 4
*** 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 0.0701677042 0.0701677042 1.3375824749 0.0362054108
2 -3.5336913704 -3.6038590746 0.0057216942 0.0432313743
3 -3.5337342485 -0.0000428781 0.0033642362 0.0545196971
4 -3.5337371770 -0.0000029285 0.0009453929 0.0545262028
5 -3.5337380306 -0.0000008536 0.0001335439 0.0545155673
6 -3.5337380453 -0.0000000148 0.0000085308 0.0545148118
7 -3.5337380454 -0.0000000001 0.0000000242 0.0545148115
Final DFTB-3rd Energy = -3.5337380454 Eh after 7 iterations
Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:40 2022