Basic References

The following two papers form the basis of this tutorial, offer the first ORTEP plots from plane-wave DFT, validation against neutron and temperature-dependent X-ray benchmarks, and also references to earlier work:

Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature.
V. L. Deringer, R. P. Stoffel, A. Togo, B. Eck, M. Meven, R. Dronskowski, CrystEngComm 2014, 16, 10907�10915.

Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction.
J. George, A. Wang, V. L. Deringer, R. Wang, R. Dronskowski, U. Englert, CrystEngComm 2015, 17, 7414�7422. (Open Access; thanks to the RSC!)

Furthermore, a seminal work demonstrated the prediction of ADPs using DFT with local orbitals (using the CRYSTAL code):

Anisotropic displacement parameters for molecular crystals from periodic Hartree-Fock and density functional calculations.
A. ��. Madsen, B. Civalleri, M. Ferrabone, F. Pascale, A. Erba, A. Acta Cryst. A 2013, 69, 309�321.

We have summarized our groups' recent work in the following article � describing ORTEP prediction, ways of looking at bonding in molecular crystals with plane-wave DFT, and some (subjective) thoughts on future chances for the field:

Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions.
V. L. Deringer, J. George, R. Dronskowski, U. Englert, Acc. Chem. Res. 2017, DOI: 10.1021/acs.accounts.7b00067.

If you use PHONOPY for anything, please always include the standard reference as follows:

First principles phonon calculations in materials science.
A. Togo, I. Tanaka, Scr. Mater. 2015, 108, 1�5.