mirror of https://gitlab.com/QEF/q-e.git
e473bc92e4
because putting U on O-2p states is questionable. It is better to avoid providing examples with U on O-2p. |
||
|---|---|---|
| .. | ||
| INPUT_HP.def | ||
| INPUT_HP.html | ||
| INPUT_HP.txt | ||
| INPUT_HP.xml | ||
| Makefile | ||
| README | ||
README
The calculation of Hubbard parameters using hp.x is based on density-functional perturbation theory (DFPT): I. Timrov, N. Marzari and M. Cococcioni, "Hubbard parameters from density-functional perturbation theory", Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805 The DFPT approach (as the linear-response cDFT approach) has a limitation: it is applicable only to open-shell systems. For more details see K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014). Self-consistent calculation of Hubbard parameters can be performed using DFPT with the same strategy as explained in H. Hsu et al., Phys. Rev. B 79, 125124 (2009).