mirror of https://gitlab.com/QEF/q-e.git
75 lines
2.9 KiB
Plaintext
75 lines
2.9 KiB
Plaintext
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XSPECTRA : X-ray spectra calculation
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by C. Gougoussis, O. Bunau, A. Seitsonen, F. Mauri and M. Calandra
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K
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The theoretical approach on which XSpectra is based was described in:
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L23 edges,
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O. Bunau and M. Calandra
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Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
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Phys. Rev. B 87, 205105 (2013)
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K edges
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Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, Francesco Mauri,
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"First principles calculations of X-ray absorption in an ultrasoft
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pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds",
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Phys. Rev. B 80, 075102 (2009)
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you should cite this work in all publications using this software.
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If you use only Norm Conserving pseudopotentials, you should also
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cite the following publication:
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M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri
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"X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond
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and alpha-quartz", Phys. Rev. B 66, 195107 (2002)
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The implementation of the DFT+U approximation and its application to
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K-edge XAS in NiO was performed in:
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C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri
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" Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009)
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The interface of the DFT+U+V code and the XSpectra code and its application to
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oxygen K-edge XAS in LaFeO3 and LaFe0.75Ni0.25O3 is described in:
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I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone,
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"Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments
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and first-principles simulations", Phys. Rev. Research 2, 033265 (2020)
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Finally you should cite properly the Quantum Espresso package.
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------------------------------------------------------------------------
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For more information about XSpectra read doc/INPUT_XSPECTRA
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------------------------------------------------------------------------
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This module uses subroutines from PW with the general infrasturcture provided by
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Quantum Espresso.
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The directory XSpectra must reside immediately under the espresso directory for Makefiles to work.
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Standart compilation: Run "make xspectra" in espresso directory where XSpectra is a subdirectory
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Directory Structure:
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src : The source files
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doc : The documentation
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examples :
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tools : small programms and scripts
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1) Plot core density for UPF pseudopotential format
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-----------------------------------------------------------------------
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Important information for developers:
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1) before starting a new development, please contact Matteo Calandra, main
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developer of XSpectra to know if someone else is not already doing what
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you plan to do and to know what is the better way to do it (in a global
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view of the code).
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2) If you plan to touch the code molecular_nexafs.f90, please contact
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Guido Fratesi before.
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