mirror of https://gitlab.com/QEF/q-e.git
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Script generating make.depend temporarily modified so that it doesn't produce invalid make.depend files due to references to (missing unless installed) environ modules Version number updated to 5.0.99 (got the message?) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10844 c92efa57-630b-4861-b058-cf58834340f0 |
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README
XSPECTRA : X-ray spectra calculation --------- by C. Gougoussis, M. Calandra, A. Seitsonen and F. Mauri The theoretical approach on which XSpectra is based was described in: Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, Francesco Mauri, "First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds", Phys. Rev. B 80, 075102 (2009) you should cite this work in all publications using this software. If you use only Norm Conserving pseudopotentials, you should also cite the following publication: M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and αalpha -quartz" Phys. Rev. B 66, 195107 (2002) The implementation of the DFT+U approximation and its application to K-edge XAS in NiO was performed in: C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri " Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009) Finally you should cite properly the Quantum Espresso package. ------------------------------------------------------------------------ For more information about XSpectra read doc/INPUT_XSPECTRA ------------------------------------------------------------------------ This module uses subroutines from PW with the general infrasturcture provided by Quantum Espresso. The directory XSpectra must reside immediately under the espresso directory for Makefiles to work. Standart compilation: Run "make xspectra" in espresso directory where XSpectra is a subdirectory Directory Structure: src : The source files doc : The documentation examples : tools : small programms and scripts 1) Plot core density for UPF pseudopotential format