exercises:2014_ethz_mmm:simple_stm
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exercise:simple_stm [2014/05/09 09:30] – dpasserone | exercise:2014_ethz_mmm:simple_stm [2014/10/15 13:34] – oschuett | ||
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We will show how a simple change in the termination (1 vs. 2 Hydrogens) changes the state structure completely. | We will show how a simple change in the termination (1 vs. 2 Hydrogens) changes the state structure completely. | ||
- | {{ :exercise:2rib.jpg? | + | {{ 2rib.jpg? |
<note tip> | <note tip> | ||
You should run these calculations on 16 nodes with '' | You should run these calculations on 16 nodes with '' | ||
- | Copy, as usual, the files from the directory **/ | + | Download, as usual, the files from the media manager: {{exercise_10.2.tar.gz|}}. The 1h.1.5.inp file is **commented**). |
</ | </ | ||
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< | < | ||
+ | ! controls the printing of cubes for the generation of STM images. | ||
&STM | &STM | ||
+ | ! set of sample bias | ||
+ | ! negative for occupied states and positive for unoccupied states | ||
BIAS -2.0 -1.0 1.0 2.0 | 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 | TH_TORB S | ||
&END STM | &END STM | ||
+ | ! print molecular orbitals | ||
& | & | ||
+ | ! 10 occupied orbitals | ||
NHOMO 10 | NHOMO 10 | ||
+ | ! 10 unoccupied orbitals | ||
NLUMO 10 | NLUMO 10 | ||
+ | ! limit the size of cube files | ||
| | ||
| | ||
&END | &END | ||
+ | ! a cube file with eletrostatic potential generated by the total density (electrons+ions). | ||
& | & | ||
&END | &END | ||
&MO | &MO | ||
+ | ! molecular orbitals eigenvalues and molecular ocuupations after each scf | ||
| | ||
+ | ! add the last iteration with description | ||
| | ||
+ | ! printing of eigenvalues of molecular orbitals | ||
| | ||
+ | ! also print occupation of the molecular orbitals | ||
| | ||
&END | &END | ||
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< | < | ||
Run the program in the following way: | Run the program in the following way: | ||
+ | $ module load boost/ | ||
+ | $ module load mkl | ||
$ stm -c 2h*STM*.cube --isovalues 1E-5 > stm.out | $ stm -c 2h*STM*.cube --isovalues 1E-5 > stm.out | ||
</ | </ | ||
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- Change the isosurface and look at the z-range. Discuss the changes in the range. | - Change the isosurface and look at the z-range. Discuss the changes in the range. | ||
- Would you define the differences between 1h and 2h in the STM images as more of structural origin or electronic origin? | - Would you define the differences between 1h and 2h in the STM images as more of structural origin or electronic origin? | ||
- | </ | ||
</ | </ |
exercises/2014_ethz_mmm/simple_stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1