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mnt: updated TS-055
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zerothi committed Apr 28, 2021
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4 changes: 2 additions & 2 deletions TS_05/run.ipynb
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"\n",
" <vacuum> C -- C -- C -- C -- C -- C ...\n",
" \n",
"It is clear that the atom closest to the vacuum region resides in a *very* different chemical and potential landscape than an atom in the middle of the chain. If TranSiesta uses the initial Hamiltonian for the chain electrode as the atom closest to the vacuum region it will be very far from the potential landscape of a bulk electrode. So to mitigate this one can specify:\n",
"It is clear that the atom closest to the vacuum region resides in a *very* different chemical and potential landscape than an atom in the middle of the chain. If TranSiesta uses the initial Hamiltonian for the chain electrode as the atom closest to the vacuum region it will be very far from the potential landscape of a bulk electrode. To mitigate this one can specify:\n",
"\n",
" %block TBT.Atoms.Buffer\n",
" atom [ 1 -- 4 ]\n",
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"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.3"
"version": "3.8.5"
}
},
"nbformat": 4,
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