This is the official Git repository of the GIPAW code for Quantum-Espresso.
Other NMR-, EPR- and GIPAW-related repositories:
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
make gipaw
git clone https://github.com/dceresoli/qe-gipaw.git
cd qe-gipaw
./configure --with-qe-source="QE folder containing make.inc"
make
Official source releases are found here.
tools/NMR_tensor-convention.py
to convert NMR shielding tensors anysotropy in various conventionstools/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