howto:running_qe_computation
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howto:running_qe_computation [2019/09/02 08:21] – 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 === | ||
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for cp2k input file. Note the presence of the keyword '' | for cp2k input file. Note the presence of the keyword '' | ||
which indicates that cp2k should treat the coordinates as given in the lattice | which indicates that cp2k should treat the coordinates as given in the lattice | ||
- | basis. **The coordinates do not have to be given in the lattice basis**. Putting these two sections together, we have | + | basis. **The coordinates do not have to be given in the lattice basis, any format supported by cp2k will work**. Putting these two sections together, we have |
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howto/running_qe_computation.txt · Last modified: 2021/12/08 10:18 by mtaillefumier