CP2K Open Source Molecular Dynamics

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howto:static_calculation [2017/05/12 16:10] – 83.57.204.138howto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
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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
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 to start completely from afresh, they must delete ''Si_bulk8.out'' to start completely from afresh, they must delete ''Si_bulk8.out''
 before running a new calculation. before running a new calculation.
- 
  
 ===== Obtaining the Results ===== ===== Obtaining the Results =====
howto/static_calculation.1494605445.txt.gz · Last modified: 2020/08/21 10:15 (external edit)