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dump_tb-hamiltonian_for_stm_simulation [2012/05/01 21:16] jelen created |
dump_tb-hamiltonian_for_stm_simulation [2012/05/01 21:36] |
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- | Let's assume we already obtained fully relaxed atomic and electronic structure of a desired system. To write down Hamiltonian into a file, we will run only one SCF cycle with fixed charges. In addition we need to switch on a flag ''iwrtatom'' in section ''&OUTPUT&'' in input file ''fireball in''. To ensure this, the input file ''fireball.in'' should look like: | ||
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- | === fireball.in: === | ||
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- | <code> | ||
- | &OPTION | ||
- | basisfile = answer.bas | ||
- | nstepf = 1 | ||
- | ifixcharge = 1 | ||
- | &END | ||
- | &OUTPUT | ||
- | iwrtatom = 1 | ||
- | &END | ||
- | </code> | ||
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- | 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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- | ---- | ||
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- | ''dos.optional'' | ||
- | This file defines basic parameters of the DOS calculation. | ||
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- | 1.00000 ! ratio of lattice (for fractional coordinates, if xyz are in Angstroms maintain 1.000) | ||
- | 1 60 ! natom_beg,natom_end (initial and final atom for the DOS calculation) | ||
- | 151 ! number of energies (number of energies in the DOS calcuation) | ||
- | -10.749617402457092 0.10 ! first energy (initial absolute energy (fireball's value is the Fermi Level) and energy step | ||
- | 0 ! 1/0 yes/no write the tip_e_str.inp file for the DOS | ||
- | -4.00 4.00 ! minimun and maximum energy limit for writing the green function in the tip_e_str.inp file | ||
- | 0.05 ! imaginary part for the green function in the DOS calculation | ||
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- | ---- | ||
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