CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
howto:static_calculation

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
howto:static_calculation [2016/03/08 13:34] – 159.92.238.26howto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 22: Line 22:
   * ''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
Line 123: Line 123:
  
 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
Line 398: Line 398:
 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.1457444059.txt.gz · Last modified: 2020/08/21 10:15 (external edit)