User Tools

Site Tools


howto

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
Next revisionBoth sides next revision
howto [2018/12/04 16:16] – [Advanced Topics] 130.60.136.203howto [2019/08/09 11:48] – Added a link to the tutorial explaining conversion from QE to CP2K input mtaillefumier
Line 16: Line 16:
   * [[howto:static_calculation|How to Calculate Energy and Forces]]   * [[howto:static_calculation|How to Calculate Energy and Forces]]
   * [[howto:converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]   * [[howto:converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]
 +  * [[howto::running_qe_computation| How to run QE types of calculations with CP2K and SIRIUS]]
   * [[howto:geometry_optimisation|How to run Geometry Optimisation]]   * [[howto:geometry_optimisation|How to run Geometry Optimisation]]
   * [[howto:md|How to run Molecular Dynamics]]   * [[howto:md|How to run Molecular Dynamics]]
Line 38: Line 39:
   * [[howto:cdft|How to perform constrained DFT (CDFT) simulations]]   * [[howto:cdft|How to perform constrained DFT (CDFT) simulations]]
   * [[howto:pao-ml|How to run simulations with PAO-ML]]   * [[howto:pao-ml|How to run simulations with PAO-ML]]
-  * [howto:kg|How to run KG calculations]]+  * [[howto:kg|How to run KG calculations]]
 ===== Applications / Case Studies ===== ===== Applications / Case Studies =====
   * [[ science | Example published work using CP2K ]]   * [[ science | Example published work using CP2K ]]
      
howto.txt · Last modified: 2024/02/24 10:14 by oschuett