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--- exercises:2019_conexs_newcastle:ex3 [2019/09/10 12:33] – [MgS and MgO: Periodic systems and XAS] abussy
+++ exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:26] – [MgS] abussy
@@ Line 2: / Line 2: @@
-In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with GAPW method, using the Transition Potential and $\Delta$SCF approaches. Our goal is to identify differences in the electronic structure, and as a consequence in the K-edge absorption spectrum, of the magnesium due to the different anions it os bounded to. We are also going to analyze the influence of basis set quality in the calculations.
+In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with GAPW method, using the Transition Potential and $\Delta$SCF approaches. Our goal is to identify differences in the electronic structure, and as a consequence in the K-edge absorption spectrum, of the magnesium due to the different anions it is bounded to. We are also going to analyze the influence of basis set quality in the calculations.
 Before starting, it is recommended to create one directory for each system (MgO and MgS) and, within the system's directory, create the subfolders 'optimization', 'dscf' and 'xas'.
@@ Line 379: / Line 379: @@
 As an output you are going to get two files: ''spectrum.inp'' and ''spectrum.out''. The first one contains the same information as the ''Mgs-xas_at1_st1.spectrum'' file, and in the second one you will find you absorption spectrum for atom 1. Change the name of the files to ''S_K-edge.inp'' and ''S_K-edge.out'', for example. You can now plot both absorption intensities from the file ''S_K-edge.inp'' and the convoluted spectrum from the file ''S_K-edge.out''. From the first one only the second and sixth columns need to be plotted.
-In order to obtain the spectrum for atom 2, you can open the file ''get_average_spectrum.sh'', and replace ''at1'' by ''at2''in the line ''for i in $(ls ${DIR}/*xas_at2*spectrum)''. Run the script again and you will obtain the same two files again, but now with the absorption intensities and spectrum of atom 2. Change their names to ''Mg_K-edge.inp'' and ''Mg_K-edge.out'', and plot the
+In order to obtain the spectrum for atom 2, you can open the file ''get_average_spectrum.sh'', and replace ''at1'' by ''at2'' in the line ''for i in $(ls ${DIR}/*xas_at2*spectrum)''. Run the script again and you will obtain the same two files again, but now with the absorption intensities and spectrum of atom 2. Change their names to ''Mg_K-edge.inp'' and ''Mg_K-edge.out'', and plot the
 absorption spectrum.