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exercises:2016_uzh_cmest:faq [2016/12/05 11:05] – [How do I obtain a charge density difference?] scaravatiexercises:2016_uzh_cmest:faq [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 <code> <code>
-mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out+mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out
 </code> </code>
  
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 The basic usage to obtain a charge density difference is: The basic usage to obtain a charge density difference is:
 <code> <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> </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]]. 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. Vesta comes preinstalled on ''tcopt3'', provided that you load the proper module.
 <code> <code>
-module load vesta+module load vesta
 </code> </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
  
exercises/2016_uzh_cmest/faq.1480935904.txt.gz · Last modified: 2020/08/21 10:15 (external edit)