Differences

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

--- howto [2018/04/10 10:48] – [Installation] jglan
+++ howto [2019/10/15 16:10] – [Basic Topics] vrybkin
@@ Line 16: / Line 16: @@
   * [[howto:static_calculation|How to Calculate Energy and Forces]]
   * [[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:mp2|How to run MP2 Calculations]]
   * [[howto:gethelp|How to ask a question on Google groups]]
   * [[howto:gemc|How to run GEMC calculations]]
 ===== Advanced Topics =====
-  * [[http://www.travis-analyzer.de/files/travis_ir_raman.pdf|How to calculate infrared and Raman spectra from MD]] with CP2K and [[http://www.travis-analyzer.de/|TRAVIS]].
+  * [[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/bqb|Lossless compression of trajectories and Cube files - the bqb format]].
   * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]]
   * [[howto:libcusmm | How to use the auto-tuning of Libcusmm]]
@@ Line 34: / Line 37: @@
   * [[howto:ic-qmmm| How to run IC-QM/MM simulations for interface systems]]
   * [[howto:shifter|How run with Shifter / Docker]]
-  * [[howto:cdft|How to perform constrained DFT simulations]]
+  * [[howto:cdft|How to perform constrained DFT (CDFT) simulations]]
   * [[howto:pao-ml|How to run simulations with PAO-ML]]
+  * [[howto:kg|How to run KG calculations]]
 ===== Applications / Case Studies =====
   * [[ science | Example published work using CP2K ]]