[Smeagol-discuss] Calculate current through a nanotube- for example

[maresh kubar]

Hello all friends,

I have successfully compiled Smeagol and tried the example files. But, I
could not calculate through a (4,4) nanotube's current if it is biased with
1V. The atomic positions of the structure are shown below. Could anyone help
as step-by-step explaining the simulation procedure of this structure? For
example, we can use some default values for the NEGF and DFT. But the key
point is I thinkl Hartree-leads compensation procedure. I thought this
example would be very helpful to the absoulte beginners to the Smeagol.

Atomic positions are as follows:

scattering coordinates (in Angstrom, all elements are C):

                          [  7.00668,   4.29086,   2.46298],
                          [  6.21123,   6.21123,   3.69446],
                          [  4.29086,   7.00668,   2.46298],
                          [  2.37048,   6.21123,   3.69446],
                          [  1.57504,   4.29086,   2.46298],
                          [  2.37048,   2.37048,   3.69446],
                          [  4.29086,   1.57504,   2.46298],
                          [  6.21123,   2.37048,   3.69446],
                          [  6.64283,   5.64877,   2.46298],
                          [  4.99376,   6.91414,   3.69446],
                          [  2.93295,   6.64283,   2.46298],
                          [  1.66758,   4.99376,   3.69446],
                          [  1.93889,   2.93295,   2.46298],
                          [  3.58795,   1.66758,   3.69446],
                          [  5.64877,   1.93889,   2.46298],
                          [  6.91414,   3.58795,   3.69446],
                          [  7.00668,   4.29086,   4.92595],
                          [  6.21123,   6.21123,   6.15744],
                          [  4.29086,   7.00668,   4.92595],
                          [  2.37048,   6.21123,   6.15744],
                          [  1.57504,   4.29086,   4.92595],
                          [  2.37048,   2.37048,   6.15744],
                          [  4.29086,   1.57504,   4.92595],
                          [  6.21123,   2.37048,   6.15744],
                          [  6.64283,   5.64877,   4.92595],
                          [  4.99376,   6.91414,   6.15744],
                          [  2.93295,   6.64283,   4.92595],
                          [  1.66758,   4.99376,   6.15744],
                          [  1.93889,   2.93295,   4.92595],
                          [  3.58795,   1.66758,   6.15744],
                          [  5.64877,   1.93889,   4.92595],
                          [  6.91414,   3.58795,   6.15744],
                          [  7.00293,   4.27934,   7.39446],
                          [  6.21109,   6.20773,   8.61571],
                          [  4.28956,   6.99758,   7.38242],
                          [  2.37035,   6.21122,   8.62154],
                          [  1.5713 ,   4.28428,   7.40271],
                          [  2.36689,   2.37054,   8.6444 ],
                          [  4.28467,   1.56604,   7.41475],
                          [  6.20764,   2.36705,   8.63857],
                          [  6.6403 ,   5.63756,   7.38693],
                          [  4.99426,   6.91173,   8.61337],
                          [  2.93132,   6.63497,   7.38665],
                          [  1.66635,   4.99442,   8.62985],
                          [  1.93393,   2.92606,   7.41024],
                          [  3.58373,   1.66654,   8.64673],
                          [  5.64291,   1.92865,   7.41053],
                          [  6.91164,   3.58386,   8.63025],
                          [  7.00668,   4.29086,   9.8531 ],
                          [  6.21123,   6.21123,  11.0846 ],
                          [  4.29086,   7.00668,   9.8531 ],
                          [  2.37048,   6.21123,  11.0846 ],
                          [  1.57504,   4.29086,   9.8531 ],
                          [  2.37048,   2.37048,  11.0846 ],
                          [  4.29086,   1.57504,   9.8531 ],
                          [  6.21123,   2.37048,  11.0846 ],
                          [  6.64283,   5.64877,   9.8531 ],
                          [  4.99376,   6.91414,  11.0846 ],
                          [  2.93295,   6.64283,   9.8531 ],
                          [  1.66758,   4.99376,  11.0846 ],
                          [  1.93889,   2.93295,   9.8531 ],
                          [  3.58795,   1.66758,  11.0846 ],
                          [  5.64877,   1.93889,   9.8531 ],
                          [  6.91414,   3.58795,  11.0846 ]


electrode coordinates (in Angstrom, all elements are C):

                         [ 7.00668,  4.29086,  0.     ],
                         [ 6.21123,  6.21123,  1.23149],
                         [ 4.29086,  7.00668,  0.     ],
                         [ 2.37048,  6.21123,  1.23149],
                         [ 1.57504,  4.29086,  0.     ],
                         [ 2.37048,  2.37048,  1.23149],
                         [ 4.29086,  1.57504,  0.     ],
                         [ 6.21123,  2.37048,  1.23149],
                         [ 6.64283,  5.64877,  0.     ],
                         [ 4.99376,  6.91414,  1.23149],
                         [ 2.93295,  6.64283,  0.     ],
                         [ 1.66758,  4.99376,  1.23149],
                         [ 1.93889,  2.93295,  0.     ],
                         [ 3.58795,  1.66758,  1.23149],
                         [ 5.64877,  1.93889,  0.     ],
                         [ 6.91414,  3.58795,  1.23149]

electrode unit cell:

                        [ 12.8726 ,   0.     ,   0.     ],
                        [  0.     ,  12.8726 ,   0.     ],
                        [  0.     ,   0.     ,   2.46298]

----END OF MESSAGE----
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