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--- exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:49] – abussy
+++ exercises:2019_conexs_newcastle:ex3 [2019/09/13 10:57] – [Part 2: XAS calculations] abussy
@@ Line 181: / Line 181: @@
   &DFT
-    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS ! basis set file with all-electron basis set
+    !where to find all-electron basis sets and potentials
-    POTENTIAL_FILE_NAME  POTENTIAL ! file with parameters for all-electron calculations
+    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
+    POTENTIAL_FILE_NAME  POTENTIAL
     UKS
@@ Line 209: / Line 210: @@
     &SCF
-      MAX_SCF 30
+      MAX_SCF 50
       EPS_SCF 1.0E-5
       SCF_GUESS ATOMIC
@@ Line 219: / Line 220: @@
       &END MIXING
-      &OUTER_SCF
-        EPS_SCF 1.0E-5
-        MAX_SCF 50
-      &END OUTER_SCF
     &END SCF
@@ Line 265: / Line 262: @@
            ELECTRONIC_TEMPERATURE [K] 300
            METHOD FERMI_DIRAC
-           &END SMEAR
+         &END SMEAR
       &END SCF
@@ Line 401: / Line 398: @@
 <note> In this exercise we have obtained absorption spectra using a simple basis set, in order to performed the calculations on small machines and using a limited time. Therefore, careful tests on basis set size, XC functional etc have to be carried out for production runs to get more reliable spectra. </note>
+You can check the tutorial [[exercises:2017_uzh_cp2k-tutorial:gapw|Gaussian and Augmented Plane Wave Method]] in case you want to compute more absorption spectra.