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All Projects → dceresoli → qe-gipaw

dceresoli / qe-gipaw

Licence: GPL-2.0 license
QE-GIPAW for Quantum-Espresso (official repository)

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density-functional-theorynmrquantum-espressospectroscopyqe-gipawnmr-shielding-tensors

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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

  1. Configure and compile QE as usual, then:
  2. make gipaw

Stand-alone

  1. Configure and compile QE as usual, then:
  2. git clone https://github.com/dceresoli/qe-gipaw.git
  3. cd qe-gipaw
  4. ./configure --with-qe-source="QE folder containing make.inc"
  5. 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
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