From 99bf39a37b0813ee21797f3a8f3245d2dd7fc207 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Tue, 22 Jul 2025 16:26:37 +0200 Subject: [PATCH] Update html --- .../_build/html/Activity01/Activity01.html | 2 - .../_build/html/Activity02/Activity02.html | 2 - .../_build/html/Activity03/Activity03.html | 4 +- .../_build/html/Activity04/Activity04.html | 191 ++++++++++-------- .../_build/html/Activity05/Activity05.html | 8 +- .../_build/html/Activity06/Activity06.html | 6 +- .../_build/html/Activity07/Activity07.html | 8 +- .../_build/html/Activity08/Activity08.html | 22 +- .../_build/html/Activity09/Activity09.html | 14 +- .../_build/html/Activity10/Activity10.html | 16 +- .../_build/html/Activity11/Activity11.html | 26 +-- .../_build/html/_images/Ni_2atomsSSC.png | Bin 0 -> 63017 bytes msspecbook/_build/html/_images/Ni_SSCvsMI.jpg | Bin 0 -> 506861 bytes msspecbook/_build/html/_images/Ni_SSCvsMI.png | Bin 0 -> 718517 bytes .../html/_images/defocusing_animation.gif | Bin 0 -> 130167 bytes msspecbook/_build/html/_images/fig11.jpg | Bin 448076 -> 0 bytes msspecbook/_build/html/_images/fig12.png | Bin 423735 -> 0 bytes msspecbook/_build/html/_images/fig2.jpg | Bin 340662 -> 0 bytes msspecbook/_build/html/_images/fig3.jpg | Bin 525467 -> 0 bytes msspecbook/_build/html/_images/fig4.jpg | Bin 525467 -> 0 bytes msspecbook/_build/html/_images/fig5.jpg | Bin 303133 -> 0 bytes .../html/_sources/Activity03/Activity03.ipynb | 4 +- .../html/_sources/Activity04/Activity04.ipynb | 104 +++++++++- .../html/_sources/Activity05/Activity05.ipynb | 2 +- .../html/_sources/Activity10/Activity10.ipynb | 38 +++- msspecbook/_build/html/backmatter.html | 16 +- msspecbook/_build/html/objects.inv | Bin 2410 -> 2477 bytes .../Activity04.err.log} | 10 +- msspecbook/_build/html/searchindex.js | 2 +- 29 files changed, 285 insertions(+), 190 deletions(-) create mode 100644 msspecbook/_build/html/_images/Ni_2atomsSSC.png create mode 100644 msspecbook/_build/html/_images/Ni_SSCvsMI.jpg create mode 100644 msspecbook/_build/html/_images/Ni_SSCvsMI.png create mode 100644 msspecbook/_build/html/_images/defocusing_animation.gif delete mode 100644 msspecbook/_build/html/_images/fig11.jpg delete mode 100644 msspecbook/_build/html/_images/fig12.png delete mode 100644 msspecbook/_build/html/_images/fig2.jpg delete mode 100644 msspecbook/_build/html/_images/fig3.jpg delete mode 100644 msspecbook/_build/html/_images/fig4.jpg delete mode 100644 msspecbook/_build/html/_images/fig5.jpg rename msspecbook/_build/html/reports/{Activity10/Activity10.err.log => Activity04/Activity04.err.log} (91%) diff --git a/msspecbook/_build/html/Activity01/Activity01.html b/msspecbook/_build/html/Activity01/Activity01.html index 91e753d..14e2aac 100644 --- a/msspecbook/_build/html/Activity01/Activity01.html +++ b/msspecbook/_build/html/Activity01/Activity01.html @@ -190,8 +190,6 @@
  • Activity 8: Inequivalent emitters and the XPD of a substrate
  • Activity 9: Comparing simulation and experiment with R-factors
  • Activity 10: Parallelization and multi-processing in MsSpec
    • -
  • Activity 11: Spectral radius and convergence
    • -
  • Final word
    • diff --git a/msspecbook/_build/html/Activity02/Activity02.html b/msspecbook/_build/html/Activity02/Activity02.html index 90a4077..3bc9efd 100644 --- a/msspecbook/_build/html/Activity02/Activity02.html +++ b/msspecbook/_build/html/Activity02/Activity02.html @@ -192,8 +192,6 @@
  • Activity 8: Inequivalent emitters and the XPD of a substrate
  • Activity 9: Comparing simulation and experiment with R-factors
  • Activity 10: Parallelization and multi-processing in MsSpec
    • -
  • Activity 11: Spectral radius and convergence
    • -
  • Final word
    • diff --git a/msspecbook/_build/html/Activity03/Activity03.html b/msspecbook/_build/html/Activity03/Activity03.html index 9f700d0..3f0f55d 100644 --- a/msspecbook/_build/html/Activity03/Activity03.html +++ b/msspecbook/_build/html/Activity03/Activity03.html @@ -192,8 +192,6 @@
  • Activity 8: Inequivalent emitters and the XPD of a substrate
  • Activity 9: Comparing simulation and experiment with R-factors
  • Activity 10: Parallelization and multi-processing in MsSpec
    • -
  • Activity 11: Spectral radius and convergence
    • -
  • Final word
    • @@ -383,7 +381,7 @@ document.write(`
    -

    By using the Atoms class of the ase package, try to build a O-Rh chain where atoms are 4 Å apart. Here is the begining of the script. Try to complete the line of code and view your two-atoms chain.

    +

    By using the Atoms class of the ase package, try to build a O-Rh chain where atoms are 4 Å apart. Here is the begining of the script. Try to complete the line of code and view your two-atoms chain.

    from ase import Atoms
 from ase.visualize import view
 
diff --git a/msspecbook/_build/html/Activity04/Activity04.html b/msspecbook/_build/html/Activity04/Activity04.html
index 89270d0..71c0c1e 100644
--- a/msspecbook/_build/html/Activity04/Activity04.html
+++ b/msspecbook/_build/html/Activity04/Activity04.html
@@ -57,6 +57,8 @@
     
     
     
+    
+    
     
     
     
@@ -190,8 +192,6 @@
 
  • Activity 8: Inequivalent emitters and the XPD of a substrate
    • 
 
  • Activity 9: Comparing simulation and experiment with R-factors
    • 
 
  • Activity 10: Parallelization and multi-processing in MsSpec
    • 
-
  • Activity 11: Spectral radius and convergence
    • 
-
  • Final word
    •
    @@ -317,7 +317,9 @@ document.write(` `); - +
    @@ -333,6 +335,17 @@ document.write(`
    @@ -343,106 +356,94 @@ document.write(`
    -

    Activity 4: From single scattering to multiple scattering#

    +

    Activity 4: From single scattering to multiple scattering#

    +

    In the previous activity, we saw that simple single scattering calculations (SSC) can be used to simulate photodiffraction diagrams with good accuracy. The approximation works fine when the emitting atom is very close to the surface. +However, the SSC approach is no longer suitable for deeper emitter atoms, where multiple scattering effects come into play. In this activity, we will focus on a major consequence of multiple scattering: the defocusing effect.

    +

    The defocusing effect is presented in the figure below for a chain of nickel atoms. Although purely illustrative, understanding multiple scattering in atomic chains is fundamental because they are found in many situations, such as in particular directions of a crystal or in molecules of various lengths.

    -Ni chain +defocusing effect
    -

    Fig. 10 Polar scan of a Ni chain of 2-5 atoms for single and mutliple (5th order) scattering.#

    +

    Fig. 10 The defocusing effect dur to multiple scattering in an atomic chain of Ni atoms.#

    -
    +

    In 1989, M.-L Xu, J.J. Barton and M.A. Van Hove studied these multiple scattering effects on atomic chains (see their paper below). +In the spirit of figure 3 of their paper, we will create 3 atomic chains of Ni atoms (2, 3 and 5 atoms) tilted by 45° and we will compare the intensity of the forward scattering peak for single scattering and for full multiple scattering.

    +

    See also

    based on this paper from M.-L. Xu et al. Phys. Rev. B 39 p8275 (1989)

    -
     1# coding: utf-8
- 2
- 3# import all we need and start by msspec
- 4from msspec.calculator import MSSPEC
- 5
- 6# we will build a simple atomic chain
- 7from ase  import Atom, Atoms
- 8
- 9# we need some numpy functions
-10import numpy as np
-11
-12
-13symbol = 'Ni'            # The kind of atom for the chain
-14orders = (1, 5)          # We will run the calculation for single scattering
-15                         # and multiple scattering (5th diffusion order)
-16chain_lengths = (2,3,5)  # We will run the calculation for differnt lengths
-17                         # of the atomic chain
-18a = 3.499 * np.sqrt(2)/2 # The distance bewteen 2 atoms
-19
-20# Define an empty variable to store all the results
-21all_data = None
-22
-23# 2 for nested loops over the chain length and the order of diffusion
-24for chain_length in chain_lengths:
-25    for order in orders:
-26        # We build the atomic chain by
-27        #    1- stacking each atom one by one along the z axis
-28        chain = Atoms([Atom(symbol, position = (0., 0., i*a)) for i in
-29                       range(chain_length)])
-30        #    2- rotating the chain by 45 degrees with respect to the y axis
-31        #chain.rotate('y', np.radians(45.))
-32        chain.rotate(45., 'y')
-33        #    3- setting a custom Muffin-tin radius of 1.5 angstroms for all
-34        #       atoms (needed if you want to enlarge the distance between
-35        #       the atoms while keeping the radius constant)
-36        #[atom.set('mt_radius', 1.5) for atom in chain]
-37        #    4- defining the absorber to be the first atom in the chain at
-38        #       x = y = z = 0
-39        chain.absorber = 0
-40
-41        # We define a new PED calculator
-42        calc = MSSPEC(spectroscopy = 'PED')
-43        calc.set_atoms(chain)
-44        # Here is how to tweak the scattering order
-45        calc.calculation_parameters.scattering_order = order
-46        # This line below is where we actually run the calculation
-47        all_data = calc.get_theta_scan(level='3s', #kinetic_energy=1000.,
-48                            theta=np.arange(0., 80.), data=all_data)
-49
-50        # OPTIONAL, to improve the display of the data we will change the dataset
-51        # default title as well as the plot title
-52        t = "order {:d}, n = {:d}".format(order, chain_length) # A useful title
-53        dset = all_data[-1]         # get the last dataset
-54        dset.title = t              # change its title
-55        # get its last view (there is only one defined for each dataset)
-56        v = dset.views()[-1]
-57        v.set_plot_options(title=t) # change the title of the figure
-58
-59
-60
-61# OPTIONAL, set the same scale for all plots
-62# 1. iterate over all computed cross_sections to find the absolute minimum and
-63# maximum of the data
-64min_cs = max_cs = 0
-65for dset in all_data:
-66    min_cs = min(min_cs, np.min(dset.cross_section))
-67    max_cs = max(max_cs, np.max(dset.cross_section))
-68
-69# 2. for each view in each dataset, change the scale accordingly
-70for dset in all_data:
-71    v = dset.views()[-1]
-72    v.set_plot_options(ylim=[min_cs, max_cs])
-73
-74# Pop up the graphical window
-75all_data.view()
-76# You can end your script with the line below to remove the temporary
-77# folder needed for the calculation
-78calc.shutdown()
+
    
+
    Polar scans of Ni atomic chains#
    
+
    
+
    Building a chain of atoms#
    
+
    Start by creating a simple chain of 2 Ni atoms: an emitter and a scatterer in the [101] direction.
    
+
    
+
    Tip
    
+
    Nickel is fcc with lattice parameter \(a\)=3.499 Å. Use the Atoms class of ase like in the previous activity…
    
+
    
+
    if you need help to start…
    
+
    from msspec.calculator import MSSPEC
+from ase  import Atoms
+
+symbol = ...             # The kind of atom for the chain
+a = ...                  # The distance bewteen 2 atoms
+                         # in [101] direction
+
+chain = Atoms(..., positions=[...])
+chain.rotate(...)
+chain.edit()
 
    
 
    
+
    
+
    
+
    
+
    
+
    
+
    Solution…
    
+
    Building the 2-atoms chain
    
+
     1from msspec.calculator import MSSPEC
+ 2from ase  import Atoms
+ 3import numpy as np
+ 4
+ 5symbol = 'Ni'            # The kind of atom for the chain
+ 6a = 3.499 * np.sqrt(2)/2 # The distance bewteen 2 atoms
+ 7                         # in [101] direction
+ 8
+ 9chain = Atoms(symbol*2, positions=[(0,0,0), (0,0,a)])
+10chain.rotate(45, 'y')
+
    
+
    
+
    
+Ni 2 atoms
+
+
    
+
    Fig. 11 Polar scan of a Ni(3s) chain of 2 atoms for single scattering.#
    
+
    
+
    
+
    
 
    
 
 
    
-
    Some questions to answer
    
+
    Create an MSSPEC calculator with expansion algortithm and set the scattering_order=1 to compute a polar scan of the Ni(3s) in single scattering. How is varying the height of the peak at 45° (along the chain) if you increase the number of atoms in the chain ?
    
+
    Repeat the same experiment with inversion algorithm for having the full multiple scattering result. What do you observe ?
    
 
    
 
    
+
    
+
    Solution…
    
+
    The peak at 45° is increasing with the number of atoms in the chain for SSC. We observe defocusing of this peak for full multiple scattering calculations (MSC). For the 2-atoms chain, both SSC and MSC give the same result owing to the fact that the emitter has only one scatterer atom and that kinetic energy is high enough to cancel out all backscattering.
    
+
    
+Ni chain
+
+
    
+
    Fig. 12 Polar scan of a Ni chain of 2-5 atoms for single and full mutliple scattering.#
    
+
    
+
    
+
    
+
    
+
    - - @@ -124,6 +122,8 @@ + +
    @@ -179,7 +179,7 @@ -
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-:lines: 63-86 -:emphasize-lines: 6,7, 9,10, 18 -::: - ``` ------------------ - Cell In[2], line 1 + Cell In[1], line 1  ```{toggle} ^ SyntaxError: invalid syntax diff --git a/msspecbook/_build/html/searchindex.js b/msspecbook/_build/html/searchindex.js index eae3ec2..4c79c85 100644 --- a/msspecbook/_build/html/searchindex.js +++ b/msspecbook/_build/html/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"Activity 10: Parallelization and multi-processing in MsSpec": [[9, null]], "Activity 11: Spectral radius and convergence": [[10, null]], "Activity 1: Getting started": [[0, null]], "Activity 2: Setting up the \u201cexperiment\u201d": [[1, null]], "Activity 3: Adsorbates and the single scattering approach": [[2, null]], "Activity 4: From single scattering to multiple scattering": [[3, null]], "Activity 5: Multiple scattering in the forward scattering regime": [[4, null]], "Activity 6: Effect of the temperature": [[5, null]], "Activity 7: Large clusters and path filtering": [[6, null]], "Activity 8: Inequivalent emitters and the XPD of a substrate": [[7, null]], "Activity 9: Comparing simulation and experiment with R-factors": [[8, null]], "Application to a deep plane in a Si(001) sample": [[6, "application-to-a-deep-plane-in-a-si-001-sample"]], "Barebone script for MsSpec": [[0, "barebone-script-for-msspec"]], "Building atomic systems": [[0, "building-atomic-systems"]], "Building the cluster": [[1, "building-the-cluster"]], "Compute an azimuthal scan": [[1, "compute-an-azimuthal-scan"]], "Computing the scattering factor": [[2, "computing-the-scattering-factor"]], "Creating the TiSe2 cluster": [[4, "creating-the-tise2-cluster"]], "Effect of the scattering order": [[4, "effect-of-the-scattering-order"]], "Final word": [[11, null]], "Future developpements": [[11, "future-developpements"]], "How to install MsSpec": [[11, "how-to-install-msspec"]], "Interferences due to backscattering": [[2, "interferences-due-to-backscattering"]], "Matrix inversion parallelization": [[9, "matrix-inversion-parallelization"]], "Our work": [[11, "our-work"]], "Oxygen on Rh(001)": [[2, "oxygen-on-rh-001"]], "PED of the 1T-TiSe2 surface": [[4, "ped-of-the-1t-tise2-surface"]], "PED polar scan for Cu(001)": [[0, "ped-polar-scan-for-cu-001"]], "Paths filtering in MsSpec": [[6, "paths-filtering-in-msspec"]], "Process-based parallelism": [[9, "process-based-parallelism"]], "Sb-induced smooth growth of Ag on Ag(111) example": [[1, "sb-induced-smooth-growth-of-ag-on-ag-111-example"]], "Shaping a cluster": [[0, "shaping-a-cluster"]], "Surface and bulk effects of the temperature": [[5, "surface-and-bulk-effects-of-the-temperature"]], "The Aluminium Nitride (AlN) polarity": [[7, "the-aluminium-nitride-aln-polarity"]], "The number of scattering paths": [[6, "the-number-of-scattering-paths"]], "The script": [[5, "the-script"]], "The unusual tilt of CO molecule on Fe(001)": [[8, "the-unusual-tilt-of-co-molecule-on-fe-001"]], "Welcome to this small MsSpec tour": 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