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exercises:2017_ethz_mmm:stm [2017/05/25 12:18]
dpasserone
exercises:2017_ethz_mmm:stm [2017/05/25 12:27] (current)
dpasserone
Line 109: Line 109:
 ./run_PP ./run_PP
 </​code>​ </​code>​
 +It will take ~ 5 minutes, then you will find a dir containing the AFM simulated image.
 +
 +===TASK_2===
 +Repeat all the instructions of TASK_1 for the scripts present in the dir TASK_2
 +<note warning>
 +Be carefulhere we do a spin polarized simulation,
 +we have to distinguish the three C atoms of one terminus of the ribbon from the 
 +three of the opposite terminus calling them C1 and C2.
 +
 +When the file p.xyz is created in the STM dir (after running ./pos.sc)
 +copy it immediateli to the AFM dir.
 +Now, before executing the instructions for the STM dir
 +edit the file p.xyz and modify it in such a way that
 +the first three C atoms will be labelled as C1
 +and the C atoms from 4 to 6 will be labelled as C2
 +<​code>​
 +222
 +   
 +  C1        6.0848407282 ​       7.8280098155 ​      ​21.6125989354
 +  C1        6.0865671686 ​      ​12.7633436664 ​      ​21.6071222309
 +  C1        6.1020007836 ​      ​10.2957686990 ​      ​21.6036624306
 +  C2       ​56.3447906713 ​      ​10.2958157091 ​      ​21.6033852713
 +  C2       ​56.3619529363 ​       7.8280149623 ​      ​21.6128774460
 +  C2       ​56.3601930737 ​      ​12.7634261117 ​      ​21.6063533886
 +  H         ​4.9837063610 ​       7.8327959357 ​      ​21.5912164696
 +  H         ​4.9855872642 ​      ​12.7623732365 ​      ​21.5844580428
 +</​code>​
 +
 +</​note>​
 +
 +<note important>​
 +Notice the difference between the images in TASK_2 and the images in TASK_1
 +In TASK_2 we have KS states localised at the termini of the ribbon.
 +These states are suppressed by the addiitonal H atoms in TASK_1
 +</​note>​
  
exercises/2017_ethz_mmm/stm.1495714735.txt.gz ยท Last modified: 2017/05/25 12:18 by dpasserone