Differences

This shows you the differences between two versions of the page.

--- exercise:simple_stm [2014/05/09 09:34] – dpasserone
+++ exercises:2014_ethz_mmm:simple_stm [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 7: / Line 7: @@
 We will show how a simple change in the termination (1 vs. 2 Hydrogens) changes the state structure completely.
-{{ :exercise:2rib.jpg?direct&300 |}}
+{{ 2rib.jpg?direct&300 |}}
 <note tip>
 You should run these calculations on 16 nodes with ''bsub -n 16''.
-Copy, as usual, the files from the directory **/cluster/home03/matl/danielep/LECTURE10/EXERCISE_10.2** (and later here on the media manager).
+Download, as usual, the files from the media manager: {{exercise_10.2.tar.gz|}}. The 1h.1.5.inp file is **commented**).
 </note>
@@ Line 20: / Line 20: @@
 <code>
     &PRINT
+! controls the printing of cubes for the generation of STM images.
     &STM
+! set of sample bias
+! negative for occupied states and positive for unoccupied states
       BIAS -2.0 -1.0 1.0 2.0
+! orbital symmetry of the tip
+! The change in the tip symmetry can radically alter the contrast of the topographic
+! image due to changes in tip-surface overlap
       TH_TORB S
     &END STM
+! print molecular orbitals
     &MO_CUBES
+! 10 occupied orbitals
        NHOMO 10
+! 10 unoccupied orbitals
        NLUMO 10
+! limit the size of cube files
        STRIDE 2 2 2
        WRITE_CUBE T
     &END
+! a cube file with eletrostatic potential generated by the total density (electrons+ions).
     &V_HARTREE_CUBE
     &END
       &MO
+! molecular orbitals eigenvalues and molecular ocuupations after each scf
        FILENAME EIG
+! add the last iteration with description
        ADD_LAST NUMERIC
+! printing of eigenvalues of molecular orbitals
        EIGENVALUES
+! also print occupation of the molecular orbitals
        OCCUPATION_NUMBERS
       &END