QE-GIPAW
This is the official Git repository of the GIPAW code for Quantum-Espresso.
Features
- NMR shielding tensors, EFG tensors
- EPR g-tensor, hyperfine couplings
- Mössbauer
- Norm-conserving (g-tensor only), USPP and PAW
- LDA and GGA functionals, +Hubbard U
- isolated and periodic systems
- integration with Quantum-Environment (solvent effects)
Authors and contributors
D. Ceresoli, A. P. Seitsonen, U. Gerstmann, E. Kucukbenli, S. de Gironcoli, P. Giannozzi, N. Varini, M. Calandra, L. Paulatto, C. Cavazzoni, A. Dal Corso, F. Spiga, A. Ferreira
Build instructions:
From Quantum-Espresso distribution
- Configure and compile QE as usual, then:
make gipaw
Stand-alone
- Configure and compile QE as usual, then:
git clone https://github.com/dceresoli/qe-gipaw.git
cd qe-gipaw
./configure --with-qe-source="QE folder containing make.inc"
make
Source releases
Official source releases are found here.
News
- Jan 18, 2018: added
tools/NMR_tensor-convention.py
to convert NMR shielding tensors anysotropy in various conventions - Jan 18, 2018: added
tools/EPR_diagonalize_g-tensor
to output the principal components and directions of the g-tensor, accordin to Weyl, Bolton, Principles of electron paramagnetic resonance, ch. 4.4 - Jan 18, 2018: fixed bug in symmetrization of g-tensor