the_tip_structure
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the_tip_structure [2009/11/26 11:07] vroz |
the_tip_structure [2009/11/26 11:23] vroz |
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| The "tip_e_str.inp" file contains informations about the density of states of the tip. Than we need to run the **FIREBALL** code with the following settings of "fireball.in" file: | The "tip_e_str.inp" file contains informations about the density of states of the tip. Than we need to run the **FIREBALL** code with the following settings of "fireball.in" file: | ||
| + | __&OPTION__ part | ||
| + | |||
| + | ‐ basisfile = <filename> \\ | ||
| + | ‐ lvsfile = <filename> \\ | ||
| + | ‐ kptpreference = <filename> \\ | ||
| + | ‐ nstepf = 1 \\ | ||
| + | - ifixcharge= 1 \\ | ||
| + | |||
| + | __&OUTPUT__ part | ||
| + | |||
| + | - iwrtdos = 1 | ||
| + | |||
| + | For running the DOS computation we need even "dos.optional" file with the DOS settings. The file could looks like this: | ||
| + | |||
| + | 1.0 ! scale factor of coord \\ | ||
| + | 1 5 ! natom_beg, natom_end for dos calculation \\ | ||
| + | 41 ! number of energy steps \\ | ||
| + | -3.8 0.05 ! first energy and step for dos calculation \\ | ||
| + | 1 ! 1/0 yes/no write the tip_e_str.inp \\ | ||
| + | -3.5 -2.0 ! minimun and maximum energies for the writting the tip \\ | ||
| + | 0.05 ! (eta) imaginary part for green functionin calculation \\ | ||
| + | |||
| + | The result is list of files with the densities and charges of single atoms of the tip (1-5) and the "tip_e_str.inp file" | ||
| \\ | \\ | ||
the_tip_structure.txt · Last modified: 2011/02/18 13:13 (external edit)
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