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howto:static_calculation [2017/05/12 16:10] – 83.57.204.138howto:static_calculation [2018/07/09 14:48] – 137.205.23.185
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 ===== Introduction ===== ===== Introduction =====
 In this tutorial, we are going to show the reader how to perform a In this tutorial, we are going to show the reader how to perform a
-simple static self-consistent Kohn-Sham Density Functional Theory+simple static self-consistent Kohn-Spam Density Functional Theory
 energy and force calculation on a system using ''QUICKSTEP''. energy and force calculation on a system using ''QUICKSTEP''.
  
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 We will be doing a static energy and force calculation, in this We will be doing a static energy and force calculation, in this
-case, we must set [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_RUN_TYPE|''RUNTYPE'']] to ''ENERGY_FORCE''. Keyword [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME|''PROJECT'']] is an+case, we must set [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_RUN_TYPE|''RUN_TYPE'']] to ''ENERGY_FORCE''. Keyword [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME|''PROJECT'']] is an
 alias for ''PROJECT_NAME'', which sets the root-name of the alias for ''PROJECT_NAME'', which sets the root-name of the
 calculation, in this case ''Si_bulk8''. Any output files automatically calculation, in this case ''Si_bulk8''. Any output files automatically
howto/static_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1