howto:running_qe_computation
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howto:running_qe_computation [2019/09/02 10:34] – mtaillefumier | howto:running_qe_computation [2019/12/23 20:54] – oschuett | ||
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+ | ====== How to do calculations like Quantum ESPRESSO ====== | ||
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===== Introduction ===== | ===== Introduction ===== | ||
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An other popular program for plane wave DFT is [[http:// | An other popular program for plane wave DFT is [[http:// | ||
SIRIUS. We will consider the simple case of silicium doped with germanium and | SIRIUS. We will consider the simple case of silicium doped with germanium and | ||
- | show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https:// | + | show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https:// |
=== Word of caution with the pseudo-potential files === | === Word of caution with the pseudo-potential files === |
howto/running_qe_computation.txt · Last modified: 2021/12/08 10:18 by mtaillefumier