Differences

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--- exercises:2016_uzh_cmest:faq [2016/12/05 11:05] – [How do I obtain a charge density difference?] scaravati
+++ exercises:2016_uzh_cmest:faq [2016/12/12 14:53] – [How do I restart a calculation?] tmueller
@@ Line 14: / Line 14: @@
 <code>
-mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out
+$ mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out
 </code>
@@ Line 39: / Line 39: @@
 The basic usage to obtain a charge density difference is:
 <code>
-$PATH/cubecruncher.x -i input.cube -o output.cube -subtract subsystem.cube
+$ /users/scaravat/bin/cubecruncher.x -i input.cube -o output.cube -subtract subsystem.cube
 </code>
-===== How do I build a slab to model a surface? =====
+===== How do I build a slab model for a surface? =====
 E.g. by using [[http://jp-minerals.org/vesta/en/|VESTA]].
-A tutorial you can follow is available [[http://hjklol.mit.edu/content/building-slab-geometries-catalysis-vesta|here]].
+A tutorial is available [[http://hjklol.mit.edu/content/building-slab-geometries-catalysis-vesta|here]].
 Vesta comes preinstalled on ''tcopt3'', provided that you load the proper module.
 <code>
-module load vesta
+$ module load vesta
 </code>
+===== How do I obtain the stress tensor? =====
+You have to add the following snippet to the input file:
+<code>
+&FORCE_EVAL
+  ...
+  STRESS_TENSOR ANALYTICAL
+  &PRINT
+    &STRESS_TENSOR
+    &END STRESS_TENSOR
+  &END PRINT
+  ...
+&END FORCE_EVAL
+</code>
+<note tip>Your calculation should be set up in such a way that forces are being calculated:
+e.g. ''RUN_TYPE'' set to ''GEO_OPT'' or ''ENERGY_FORCE''; instead ''RUN_TYPE ENERGY'' won't work!</note>
+===== My calculation does not converge =====
+==== ... and I use MULTIPLE_UNIT_CELL ====
+  * first make sure that you actually need ''MULTIPLE_UNIT_CELL''. In case you want to do band structure calculation, you most definitely do **not** want it
+  * if you are sure that you need it, make sure that it is specified two times: once in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL|''CELL'' section]] and a second time in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#desc_MULTIPLE_UNIT_CELL|''TOPOLOGY'' section]], otherwise your calculation may or may not converge