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--- exercises:2019_conexs_newcastle:ex3 [2019/09/10 12:34] – [MgS and MgO: Periodic systems and XAS] abussy
+++ exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:26] – [MgS] abussy
@@ 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.