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====== HOWTOs ====== | ====== HOWTOs ====== | ||
- | Please feel free to contribute a HOWTO page, click [[howto:wiki|here]] for instructions. | + | <note important> |
===== Installation ===== | ===== Installation ===== | ||
- | * [[howto:compile|How to Compile CP2K]] | + | * [[https:// |
* [[howto: | * [[howto: | ||
* [[howto: | * [[howto: | ||
* [[howto: | * [[howto: | ||
+ | * [[howto: | ||
+ | * [[howto: | ||
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===== Basic Topics ===== | ===== Basic Topics ===== | ||
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* [[howto: | * [[howto: | ||
* [[howto: | * [[howto: | ||
- | * [[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: | + | |
- | * [[howto: | + | |
* [[howto: | * [[howto: | ||
- | * [[howto:gemc|How to run GEMC calculations]] | + | * [[howto:dft+u|How to run a DFT+U calculation]] |
===== Advanced Topics ===== | ===== Advanced Topics ===== | ||
- | | + | |
- | * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]] | + | |
- | * [[howto: | + | * [[https://brehm-research.de/ |
- | * [[howto: | + | |
* [[howto:pgo | How to build with profile guided optimization]] | * [[howto:pgo | How to build with profile guided optimization]] | ||
* [[howto:stm | How to generate STM images from CP2K simulation]] | * [[howto:stm | How to generate STM images from CP2K simulation]] | ||
- | * [[howto: | ||
* [[howto: | * [[howto: | ||
- | * [[howto:lrigpw | + | * [[howto:shifter|How run with Shifter / Docker]] |
- | * [[howto: | + | |
===== Applications / Case Studies ===== | ===== Applications / Case Studies ===== | ||
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* [[ science | Example published work using CP2K ]] | * [[ science | Example published work using CP2K ]] | ||
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howto.1500455222.txt.gz · Last modified: 2020/08/21 10:15 (external edit)