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--- exercises:2018_ethz_mmm:stm_2018 [2018/05/10 12:59] – dpasserone
+++ exercises:2018_ethz_mmm:stm_2018 [2018/05/10 17:22] – dpasserone
@@ Line 1: / Line 1: @@
 =====Simulation of STM and AFM images for two short graphene nanoribbons with different chemical termination=====
-download from the tar file exercise_10.tar, move the file to your exercise directory, and extract the content
+<note warning>
+In case you do not want to use the quantum-mobile VM, you will need to install the asetk and ProbeParticle packages:
+<code>
+git clone https://github.com/ltalirz/asetk
+pip install -e asetk
+</code>
+and
+<code>
+git clone https://github.com/ProkopHapala/ProbeParticleModel.git
+cd ProbeParticleModel/
+git checkout dev
+</code>
+</note>
+download from [[https://polybox.ethz.ch/index.php/s/CH5VdcI40YdELez|here]] the tar file exercise_10.tar, move the file to your exercise directory, and extract the content
-connect to hypatia:
 <code>
 tar -xvf exercise_10.tar
@@ Line 80: / Line 94: @@
 </code>
 The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals.
-visualize the orbitals with VMD
+Visualize the orbitals with VMD (remember **+** and **-**)
@@ Line 108: / Line 122: @@
 Now we can simulate for the same ribbon a nc-AFM image:
 <note important>
-Go the the AFM directory of TASK_1
+Go the the AFM directory of TASK_1 (and have a look to the parameter file params.ini)
-copy there the p.xyz file that you have  in the STM directory
+copy there the p.xyz file that you havein the STM directory
 and execute:
@@ Line 131: / Line 145: @@
 The file p.xyz in teh STM directory should look similar to:
 <code>
+ i =       49, E =      -140.2738100175
-  C1        6.0848407282        7.8280098155       21.6125989354
+  H         4.2914607718       10.2130614763       21.2815435017
-  C1        6.0865671686       12.7633436664       21.6071222309
+  H         4.2778729017        7.7509218987       21.2954986738
-  C1        6.1020007836       10.2957686990       21.6036624306
+  H         4.2782723704       12.6751364096       21.2955091278
-  C2       56.3447906713       10.2958157091       21.6033852713
+  C         7.4704758534        6.5236639413       21.2352922076
-  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
+  C1        5.3788157746        7.7465647443       21.2687198580
+  .
+  .
+  C1        5.3936844253       10.2129317839       21.2797918647
+  .
+  .
+  C1        5.3792136407       12.6792819903       21.2687263656
+  .
+  .
+  .
+  C2       21.1530397078        7.7456205579       21.2687376504
+  .
+  C2       21.1385072480       10.2118877383       21.2797955201
+  .
+  C2       21.1533012965       12.6781430186       21.2687326678
+  .
+  .
 </code>
 </note>
+<note important>
+Look at the KS orbitals (especially HOMO and LUMO) for both spin UP and DOWN
+</note>
 <note important>
 Notice the difference between the images in TASK_2 and the images in TASK_1