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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?)
The text was updated successfully, but these errors were encountered:
tdep-tutorials/06_Infrared/README.md
Lines 254 to 257 in ee5acca
Can we provide the force constants just in case someone cannot finish the tutorial? (or link the previous tutorial where we get those?)
The text was updated successfully, but these errors were encountered: