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howto:static_calculation [2014/02/09 15:12] oschuetthowto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
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-====== How to calculate Energy and Forces ======+====== How to Calculate Energy and Forces ======
  
 ===== Introduction ===== ===== Introduction =====
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   * ''Si_bulk8.inp'': the main input file for the calculation, which defines the system and the job parameters   * ''Si_bulk8.inp'': the main input file for the calculation, which defines the system and the job parameters
   * ''BASIS_SET'': file containing parameters for the basis sets that can be used by ''CP2K'' for this calculation   * ''BASIS_SET'': file containing parameters for the basis sets that can be used by ''CP2K'' for this calculation
-  * ''POTENTIAL'': file containing parameters for the pseudopotentials that can be used by ''CP2K'' for this calculation+  * ''GTH_POTENTIALS'': file containing parameters for the pseudopotentials that can be used by ''CP2K'' for this calculation
  
 A list of basis set and pseudopotential files may be found in A list of basis set and pseudopotential files may be found in
-''cp2k/tests/QS/'' that comes with a ''cp2k'' source release. These+''cp2k/data/'' that comes with a ''cp2k'' source release. These
 should cover most of the commonly used elements. The user will, should cover most of the commonly used elements. The user will,
 however, need to produce their own main input file for a given however, need to produce their own main input file for a given
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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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 </code> </code>
  
-in file ''BASIS_SETS''; and the chosen pseudopotential corresponds to+in file ''BASIS_SET''; and the chosen pseudopotential corresponds to
 parameters: parameters:
  
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 </code> </code>
  
-in file ''GTH_POTENTIAL''.+in file ''GTH_POTENTIALS''.
  
 The subsection [[http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html|''CELL'']] defines the simulation unit cell used in a The subsection [[http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html|''CELL'']] defines the simulation unit cell used in a
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 use the MPI version of ''CP2K''. Type command: use the MPI version of ''CP2K''. Type command:
 <code> <code>
-mpirun -n 2 -o Si_bulk8.out Si_bulk8.inp &+mpirun -n 2 cp2k.popt -o Si_bulk8.out Si_bulk8.inp &
 </code> </code>
 in the working directory to run ''CP2K'' in parallel with 2 MPI in the working directory to run ''CP2K'' in parallel with 2 MPI
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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.1391958779.txt.gz · Last modified: 2020/08/21 10:15 (external edit)