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Provide forces? #28

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RobertaFarris93 opened this issue Aug 20, 2023 · 0 comments
Open

Provide forces? #28

RobertaFarris93 opened this issue Aug 20, 2023 · 0 comments

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@RobertaFarris93
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- Perform sTDEP sampling for MgO at 300K until you reach convergence
- Extract 2nd and 3rd order force constants
- Copy `infile.ucposcar`, `infile.lotosplitting` and the `infile.forceconstant` + `infile.forceconstant_thirdorder` into a new folder
- Run `lineshape` with `lineshape --temperature TEMPERATURE --qpoint Q1 Q2 Q3 --qdirin Q1 Q2 Q3` where you fill the numbers according to the considerations above. This will produce the phonon spectral function and write it to `outfile.phonon_self_energy.hdf5`

Can we provide the force constants just in case someone cannot finish the tutorial? (or link the previous tutorial where we get those?)

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