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the_tip_structure [2009/11/26 11:07] vroz |
the_tip_structure [2009/11/26 11:11] 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 | ||
\\ | \\ |