smeagol_usage
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
|
smeagol_usage [2011/12/02 14:58] prokop |
smeagol_usage [2012/04/27 12:55] prokop |
||
|---|---|---|---|
| Line 336: | Line 336: | ||
| </code> | </code> | ||
| - | most of the parameters should be used default.Only what you should care about | + | |
| + | **useLeads** shoudl be always set to 1 otherweise the Transition spectrum can not be computed ( 0 is just for debug purpose) | ||
| + | |||
| + | most of the parameters should be used default. Only what you should care about | ||
| **EnergLB** - should be set reasonably lower than lowest energy in molecular spectrum. Be ware that in case of | **EnergLB** - should be set reasonably lower than lowest energy in molecular spectrum. Be ware that in case of | ||
| non-equlibrium selfconsistency computation the levels energy could change considerably. If some level become lower than EnergLB the selfconsistency would not conserve charges makes it imposible to converge. | non-equlibrium selfconsistency computation the levels energy could change considerably. If some level become lower than EnergLB the selfconsistency would not conserve charges makes it imposible to converge. | ||
| Line 348: | Line 351: | ||
| At Last, there is possibylity to fit extended basis-functions at apex region in order to mimic realistic decay in vacuum for non-contact tuneling current computation in bigger distance. | At Last, there is possibylity to fit extended basis-functions at apex region in order to mimic realistic decay in vacuum for non-contact tuneling current computation in bigger distance. | ||
| - | To do this set **useLeads** = 1, **r_start_fithop** define distace where the hopping integral start to change from standard to extended. r_scale_fithop define width of the intermediate region. r_scale_fithop=0.0 means stepwise change. | + | To do this you have to provide ''interaction.optional'' and files contanting overlap ''interaction_S_X_Y.optional'' and interaction hamiltonian ''interaction_H_X_Y.optional'' for pairs of elements X,Y. for Example you should provide ''interaction_S_79_79.optional'' nad ''interaction_H_79_79.optional'' for interaction of two gold electrodes. |
| + | |||
| + | The method of is automatically switched on if ''interaction.optional'' is provided, and of if it is not avaible in the directory. | ||
| + | |||
| + | Than you should set up transition betwen original basisfunctions and the new one in ''smeagol.optional''. **r_start_fithop** define distace where the hopping integral start to change from standard to extended. **r_scale_fithop** define width of the intermediate region. r_scale_fithop=0.0 means stepwise change. | ||
| After do computation otuptfiles smeagol.CUR and smeagol.TRC are generated. .CUR for current and .TRC for transmission coefficient. | After do computation otuptfiles smeagol.CUR and smeagol.TRC are generated. .CUR for current and .TRC for transmission coefficient. | ||
| Line 373: | Line 380: | ||
| | | ||
| - | |||
| - | |||
smeagol_usage.txt · Last modified: 2012/11/30 15:21 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
