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howto [2018/12/04 16:15]
130.60.136.203 [Basic Topics]
howto [2019/10/15 16:10] (current)
vrybkin [Basic Topics]
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   * [[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:​geometry_optimisation|How to run Geometry ​Optimisation]]+  ​* [[howto::​running_qe_computation| How to run QE types of calculations with CP2K and SIRIUS]] 
 +  ​* [[howto:​geometry_optimisation|How to run Geometry ​Optimization]]
   * [[howto:​md|How to run Molecular Dynamics]]   * [[howto:​md|How to run Molecular Dynamics]]
   * [[howto:​mp2|How to run MP2 Calculations]]   * [[howto:​mp2|How to run MP2 Calculations]]
   * [[howto:​gethelp|How to ask a question on Google groups]]   * [[howto:​gethelp|How to ask a question on Google groups]]
   * [[howto:​gemc|How to run GEMC calculations]]   * [[howto:​gemc|How to run GEMC calculations]]
-  * [[howto:​kg|How to run KG calculations]]+
 ===== Advanced Topics ===== ===== Advanced Topics =====
   * [[https://​brehm-research.de/​spectroscopy|How to calculate vibrational spectra from AIMD]] with CP2K and [[http://​www.travis-analyzer.de/​|TRAVIS]] (Updated 2018).   * [[https://​brehm-research.de/​spectroscopy|How to calculate vibrational spectra from AIMD]] with CP2K and [[http://​www.travis-analyzer.de/​|TRAVIS]] (Updated 2018).
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   * [[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]]
 ===== Applications / Case Studies ===== ===== Applications / Case Studies =====
   * [[ science | Example published work using CP2K ]]   * [[ science | Example published work using CP2K ]]
   ​   ​
howto.1543940134.txt.gz · Last modified: 2018/12/04 16:15 by 130.60.136.203