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dump_tb-hamiltonian_for_stm_simulation [2012/05/01 21:27]
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dump_tb-hamiltonian_for_stm_simulation [2012/05/01 21:36] (current)
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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).
dump_tb-hamiltonian_for_stm_simulation.1335900446.txt.gz ยท Last modified: 2012/05/01 21:27 (external edit)