XPS: Difference between revisions

Revision as of 17:11, 22 February 2019

General workflow

in preparation (currently just a sketch)

An XPS calculation is a single ionic step calculation, and involves the explicit computation of core levels for ONE selected atom in the POSCAR.

For a converged structure select a single atom for which the core levels shifts will be calculated (link to gli script to be added)

Create two separate subdirectries, (for example ./xpsini and ./xpsfin) and copy the the desired POSCAR to both

copy the files corresponding to your typical setup to ""xpsini""

in ""xpsini"", insert tags for XPS calculation to INCAR:

   ICORELEVEL = 1     # initial state XPS
   CLNT = 3           # atom type POSCAR; in this case third species in the POSCAR
   CLN = 3            # main quantum number  
   CLL = 2            # l quantum number; s=0, p=1, etc.; 
   #CLZ = 1            # 1 or 0.5; number of electrons to be displaced

after the job is completed, grep ENTOT from the OUTCAR (let's call this value E1)

copy the job files from ""xpsini"" to ""xpsfin""

Replace tags for XPS calculation with:

   ICORELEVEL = 2     # final state XPS; if ICORELEVEL=1 then the core level is computed without electron excitation
   CLNT = 3           # atom type POSCAR; in this case third species in the POSCAR
   CLN = 3            # main quantum number  
   CLL = 2            # l quantum number; s=0, p=1, etc.; 
   CLZ = 1            # 1 or 0.5; number of electrons to be displaced

Import chi.dat.

@@ Line 3: / Line 3: @@
 in preparation (currently just a sketch)
-* For a convergeed structure select a single atom for which the core levels shifts will be calculated (link to gli script to be added)
+An XPS calculation is a single ionic step calculation, and involves the explicit computation of core levels for ONE selected atom in the POSCAR.
-* Insert tags for XPS calculation
+* For a converged structure select a single atom for which the core levels shifts will be calculated (link to gli script to be added)
+* Create two separate subdirectries, (for example ./xpsini and ./xpsfin) and copy the the desired POSCAR to both
+* copy the files corresponding to your typical setup to ""xpsini""
+* in ""xpsini"", insert tags for XPS calculation to INCAR:
+    ICORELEVEL = 1     # initial state XPS
+    CLNT = 3           # atom type POSCAR; in this case third species in the POSCAR
+    CLN = 3            # main quantum number
+    CLL = 2            # l quantum number; s=0, p=1, etc.;
+    #CLZ = 1            # 1 or 0.5; number of electrons to be displaced
+* after the job is completed, grep ENTOT from the OUTCAR (let's call this value E1)
+* copy the job files from ""xpsini"" to ""xpsfin""
+* Replace tags for XPS calculation with:
      ICORELEVEL = 2     # final state XPS; if ICORELEVEL=1 then the core level is computed without electron excitation
@@ Line 12: / Line 31: @@
      CLZ = 1            # 1 or 0.5; number of electrons to be displaced
 * Import chi.dat.
-* Select chi(k) as data type.
-* Click in "replot".
-* Select the element and edge. (i.e., Pd, K-edge).
-* Edit k-range [3.0;14.0], dK=1.
-* Select plotting k-weights: 3.
-* Apply a forward Fourier transform.
-* Change plot to R-space, Magnitude-Magnitude. Select and unselect "real part" to update the graph. This will generate a plot |chi(R)| in Å^(-4) as a function of the radial distance in Å.
-* To change the units of chi(R), change the k-weights.
-* In the main window, clic on file > save current group as > chi(R).
-* Save the file as .dat inside your Windows virtual machine. Then move to the shared folder to do the analysis.
-* You can now do a fancy plot in Origin, showing the chi(R) data you got from Athena.

XPS: Difference between revisions

Revision as of 17:11, 22 February 2019

General workflow

Navigation menu

Search