mirror of https://gitlab.com/QEF/q-e.git
51 lines
1.8 KiB
Plaintext
51 lines
1.8 KiB
Plaintext
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XSPECTRA : X-ray spectra calculation
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---------
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by C. Gougoussis, M. Calandra, A. Seitsonen and F. Mauri
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The theoretical approach on which XSpectra is based was
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described in:
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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 and αalpha
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-quartz"
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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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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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