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--- exercise:simple_stm [2014/06/10 00:27] – dpasserone
+++ exercise:2014_ethz_mmm:simple_stm [2014/10/15 12:42] – exercise:simple_stm renamed to exercise:2014_ethz_mmm:simple_stm oschuett
@@ 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