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--- exercises:2025_cp2k_crystallography:ex1 [2025/09/24 09:21] – bsertcan
+++ exercises:2025_cp2k_crystallography:ex1 [2025/09/26 13:06] (current) – bsertcan
@@ Line 5: / Line 5: @@
 As a first step, we perform a static self-consistent Kohn–Sham density functional theory (DFT) calculation to obtain the electronic energy. Our model system is the L-alanine crystal, consisting of 13 atoms per molecule and 4 molecules in the unit cell.
-The example input and output files are in ... The calculations were performed with CP2K version 2025.1.
 ===== Input files =====
-We first look at the input files required for this calculation, which are:
+We first look at the files required for this calculation, that can be downloaded [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography/tree/main/1_Electronic_energy_of_the_L-alanine_crystal|here]]:
   * ''Lalanine.inp'': the main input file for the calculation, which defines the system and the job parameters
@@ Line 91: / Line 89: @@
 <note classic>
-**Task:** Obtain the CIF file from the WebCSD (Refcode LALNIN23) and load it into CP2K in place of manual coordinates.
+**Task:** Obtain the CIF file from the WebCSD (Refcode LALNIN23) and load it into CP2K in place of manual coordinates. You can compare your input to the example [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography/tree/main/1_Electronic_energy_of_the_L-alanine_crystal|here]].
 </note>
@@ Line 99: / Line 97: @@
 <note classic>
 **Task:** Identify where these files are located.
+</note>
+<note important>
+**Hint:** The path where CP2K is located is printed in the beginning of the output file.
 </note>
@@ Line 188: / Line 190: @@
 After the job has finished, the following files should be present:
-- ''Lalanine.out''
+  - ''Lalanine.out''
-- ''Lalanine-RESTART.wfn''
+  - ''Lalanine-RESTART.wfn''
 The file ''Lalanine.out'' contains the main output of the job. The file ''Lalanine-RESTART.wfn'' contains the final Kohn–Sham wavefunctions from the calculation. Files of the form ''Lalanine-RESTART.wfn.bak-<n>'' store the wavefunctions obtained from the $n$-th previous SCF step; in this case, ''Lalanine-RESTART.wfn.bak-1'' contains the wavefunctions from the last SCF step.
-If you want to start a new calculation from previously calculated wavefunctions, change the keyword ''SCF\_GUESS'' in the ''SCF'' subsection of the ''FORCE\_EVAL'' section to:
+If you want to start a new calculation from previously calculated wavefunctions, change the keyword ''SCF_GUESS'' in the ''SCF'' subsection of the ''FORCE_EVAL'' section to:
 <code>
 SCF_GUESS RESTART