dump_tb-hamiltonian_for_stm_simulation

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dump_tb-hamiltonian_for_stm_simulation [2012/05/01 21:27] jelen |
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- | The flag ''iwrtatom'' can be set to value ''1'' or ''2''. In case ''iwrtatom = 1'' the Hamiltonian is written in Lowdin orthogonal representation, where blocks of Hamiltonian corresponding to each atom and its neighbors are stored to file ''Atomo_XX'', where ''XX'' stands for atom number according to list of atoms in ''*.bas'' file. If ''iwrtatom = 2'', then the Hamiltonian is written in Atomic Orbital basis set including the overlap matrix. Again | + | The flag ''iwrtatom'' can be set to value ''1'' or ''2''. In case ''iwrtatom = 1'' the Hamiltonian is written in Lowdin orthogonal representation, where blocks of Hamiltonian corresponding to each atom and its neighbors are stored to file ''Atomo_XX'', where ''XX'' stands for atom number according to list of atoms in ''*.bas'' file. If ''iwrtatom = 2'', then the Hamiltonian is written in Atomic Orbital (AO) basis set including the overlap matrix. Again, blocks of Hamiltonian and Overlap matrices corresponding to each atom and its neighbors are written down to file ''Hamilt_XX'' and ''Overlap_XX'' of given atom ''XX''. |

Once the ''iwratom'' flag is switched on, '' dos.optional'' file is also required. Basically only first line of the file is considered to control, in which units distance will be written (see explanation in the line). | Once the ''iwratom'' flag is switched on, '' dos.optional'' file is also required. Basically only first line of the file is considered to control, in which units distance will be written (see explanation in the line). |

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