howto:cp2k_omen
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howto:cp2k_omen [2016/10/09 10:02] – [Compile and Run] hbani | howto:cp2k_omen [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== How to perform DFT+NEGF transport calculations with CP2K and OMEN ====== | ====== How to perform DFT+NEGF transport calculations with CP2K and OMEN ====== | ||
- | This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http:// | + | This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and [[http:// |
- | In order to be able to perform transport simulations, | + | To perform transport simulations, |
+ | < | ||
+ | |||
+ | For convenience, | ||
===== Compile and Run ===== | ===== Compile and Run ===== | ||
- | In order to compile CP2K-OMEN follow the following steps: | + | In order to compile CP2K-OMEN, follow the following steps: |
=== Compile CP2K === | === Compile CP2K === | ||
* Compile CP2K with target '' | * Compile CP2K with target '' | ||
=== Compile OMEN === | === Compile OMEN === | ||
- | * cd to '' | + | * cd to '' |
- | * In order to use CP2K add '' | + | |
* cd to the source directory, '' | * cd to the source directory, '' | ||
- | * Various solvers can be enabled by passing one or multiple of the following options to the configure script: < | + | * Various solvers can be enabled by passing one or multiple of the following options to the configure script: < |
* Now, running make in the current directory ('' | * Now, running make in the current directory ('' | ||
To run CP2K-OMEN < | To run CP2K-OMEN < | ||
The input file, '' | The input file, '' | ||
- | ===== Examples ===== | ||
- | more to come ... | + | ===== Example ===== |
+ | An example input file, '' | ||
+ | |||
+ | ===== References ===== | ||
+ | - S. Brück, M. Calderara, M. H. Bani-Hashemian, | ||
+ | - S. Brück, M. Calderara, M. H. Bani-Hashemian, | ||
+ | - M. H. Bani-Hashemian, | ||
+ | - S. Brück, //Ab-initio Quantum Transport Simulations for Nanoelectronic Devices//. PhD thesis, ETH Zurich, 2017. [[doi> |
howto/cp2k_omen.1476007349.txt.gz · Last modified: 2020/08/21 10:15 (external edit)