mirror of https://gitlab.com/QEF/q-e.git
Added reference to L23 implementation,
Added explanation for new input variables for L23 edges, O. Bunau and MCB git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11648 c92efa57-630b-4861-b058-cf58834340f0
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@ -6,28 +6,37 @@ XSPECTRA
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2014: Restyling of I/O,
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2014: Restyling of I/O,
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by Delphine Cabaret and Nadejda Mas
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by Delphine Cabaret and Nadejda Mas
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2015: L23 edge XAS calculation by O. Bunau and M. Calandra
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-----------------------------------------------------------------------
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-----------------------------------------------------------------------
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The theoretical approach on which XSpectra is based was
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The theoretical approach on which XSpectra is based was
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described in:
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described in:
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M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri
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L23 edges,
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"X-ray absorption near-edge structure calculations with the pseudopotentials:
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Application to the K edge in diamond and αalpha-quartz"
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O. Bunau and M. Calandra
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Phys. Rev. B 66, 195107 (2002)
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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/L1-edge,
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C. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
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C. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
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"First principles calculations of X-ray absorption in an ultrasoft
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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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pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds",
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Phys. Rev. B 80, 075102 (2009)
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Phys. Rev. B 80, 075102 (2009)
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You should cite these two works in all publications using this software.
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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:
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Application to the K edge in diamond and αalpha-quartz"
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Phys. Rev. B 66, 195107 (2002)
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You should cite these three works in all publications using this software.
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The implementation of the DFT+U approximation and its application to
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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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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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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",
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" Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy",
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Phys. Rev. B 79, 045118 (2009)
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Phys. Rev. B 79, 045118 (2009)
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If you use DFT+U, you should cite this work too.
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If you use DFT+U, you should cite this work too.
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@ -41,8 +50,9 @@ Thus a scf calculation needs to be done before running
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xspectra.x.
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xspectra.x.
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To simulate core-hole effects, a pseudopotential with a hole in the s
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To simulate core-hole effects, a pseudopotential with a hole in the s
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state (1s for K-edges, 2s for L1-edges,...) needs to be generated
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state (1s for K-edges, 2s for L1-edges, 2p1/2 for L2-edges, 2p3/2 for
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for the absorbing atom. Some of these pseudopotentials are available
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L3-edges) needs to be generated for the absorbing atom.
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Some of these pseudopotentials are available
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in the XSpectra examples directory, some others are available on
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in the XSpectra examples directory, some others are available on
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the pseudopotential web-page at www.quantum-espresso.org/ with the
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the pseudopotential web-page at www.quantum-espresso.org/ with the
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label "*star1s*_gipaw*" for K-edges, "*star2s*_gipaw*" for L1-edges and so on.
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label "*star1s*_gipaw*" for K-edges, "*star2s*_gipaw*" for L1-edges and so on.
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@ -56,8 +66,8 @@ is enough.
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Since xspectra.x uses GIPAW reconstruction of the all electron wavefunction
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Since xspectra.x uses GIPAW reconstruction of the all electron wavefunction
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the pseudopotential needs to contain information about GIPAW reconstruction.
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the pseudopotential needs to contain information about GIPAW reconstruction.
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There is no limit to the number of GIPAW projector that can be included. Note
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There is no limit to the number of GIPAW projector that can be included.
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however that two projectors are typically enough to obtain XAS spectra
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Note however that at least two projectors are needed to obtain XAS spectra
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converged up to 30-40 eV from the Fermi level.
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converged up to 30-40 eV from the Fermi level.
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The use of a single projector is discouraged, particularly when semicore
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The use of a single projector is discouraged, particularly when semicore
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states are present. If more than two projectors are used, linear independence
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states are present. If more than two projectors are used, linear independence
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@ -67,13 +77,13 @@ Once the scf charge density has been obtained, the xspectra.x code can be
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used as a post-processing tool. Note that the X-ray absorption spectra
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used as a post-processing tool. Note that the X-ray absorption spectra
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can be calculated on a larger mesh, different from that used in the
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can be calculated on a larger mesh, different from that used in the
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PWscf scf run. Convergence need to be tested also for this second mesh.
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PWscf scf run. Convergence need to be tested also for this second mesh.
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XSpectra calculates then the XAS electric dipole or electric quadrupole contributions
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XSpectra calculates then the XAS electric dipole (for K and L edges)
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or electric quadrupole contributions (for K and L1 edges only),
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using the Lanczos method and the continued fraction.
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using the Lanczos method and the continued fraction.
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This approach does not require the explicit calculation of empty states
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This approach does not require the explicit calculation of empty states
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and it is consequently very fast (only the charge density is needed).
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and it is consequently very fast (only the charge density is needed).
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The code needs the 1s radial core wavefunction
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The code needs the radial core wavefunction of the initial core state
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(for the 1s state in the absence of a
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in input. This wavefunction is included in the pseudo
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core-hole) in input. This wavefunction is included in the pseudo
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and can be extracted using the script upf2plotcore.sh
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and can be extracted using the script upf2plotcore.sh
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in the directory ~/espresso/XSpectra/tools/ .
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in the directory ~/espresso/XSpectra/tools/ .
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Note that this script works only for UPF version 1.
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Note that this script works only for UPF version 1.
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@ -98,6 +108,24 @@ calculation character (len=8) DEFAULT=''
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calculation
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calculation
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'hpsi', Perform the test H*psi=E*Psi (debug option)
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'hpsi', Perform the test H*psi=E*Psi (debug option)
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edge character (len=16) DEFAULT='K',
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specifiy the edge to be calculated.
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'K' specify the standard K-edge calculation
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'L2' calculates the L2 edge,
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'L3' calculates the L3 edge,
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'L23' calculates both.
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However, it should be noted that in the single particle
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approximation the L3/L2 branching ration is exactly equal two 2.
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Thus a calculation of one of the edges is enough.
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lplus logical DEFAULT=.false.
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if lpus=.true. only transition 2p ---> d are allowed
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in the dipolar cross section for L23 edges.
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lminus logical DEFAULT=.false.
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if lminus=.true. only transition 2p ---> s are allowed
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in the dipolar cross section for L23 edges.
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prefix character (len=256)
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prefix character (len=256)
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prefix of the pwscf output files
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prefix of the pwscf output files
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