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start with Sr2RuO4 guide
This commit is contained in:
Gernot J. Kraberger
Hermann Schnait
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commit
5fd74f73b7
@ -26,6 +26,7 @@ User guide
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guide/dftdmft_singleshot
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guide/SrVO3
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guide/dftdmft_selfcons
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guide/Sr2RuO4
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guide/analysis
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guide/full_tutorial
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guide/transport
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40
doc/guide/Sr2RuO4.rst
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40
doc/guide/Sr2RuO4.rst
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.. _Sr2RuO4:
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Spin-orbit coupled calculations (single-shot)
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=============================================
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There are two main ways of including the spin-orbit coupling (SO) term into
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DFT+DMFT calculations:
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- by performing a DFT calculation including SO and then doing a DMFT calculation on top, or
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- by performing a DFT calculation without SO and then adding the SO term on the model level.
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Treatment of SO in DFT
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----------------------
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For now, TRIQS/DFTTools does only work with Wien2k when performing calculations with SO.
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Of course, the general Hk framework is also possible.
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But the way VASP treats SO is fundamentally different to the way Wien2k treats it and the interface does not handle that at the moment.
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Therefore, this guide assumes that Wien2k is being used.
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First, a Wien2k calculation including SO has to be performed.
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For details, we refer the reader to the documentation of Wien2k.
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The interface to Wien2k only works when the DFT calculation is done both spin-polarized and with SO (that means that you have to initialize the Wien2k calculation accordingly and then run with ``runsp -sp``).
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Performing the projection
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~~~~~~~~~~~~~~~~~~~~~~~~~
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Note that the final ``x lapw2 -almd -so -up`` and ``x lapw2 -almd -so -dn`` have to be run *on a single core*, which implies that, before, ``x lapw1 -up``, ``x lapw2 -dn``, and ``x lapwso -up`` have to be run in single-core mode (once).
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In the ``case.indmftpr`` file, the spin-orbit flag has to be set to ``1`` for the correlated atoms.
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For example, for the compound Sr\ :sub:`2`\ RuO\ :sub:`4`, with the struct file :download:`Sr2RuO4.struct <Sr2RuO4/Sr2RuO4.struct>`, we would e.g. use the ``indmftpr`` file :download:`found here <Sr2RuO4/Sr2RuO4.indmftpr>`.
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Then, ``dmftproj -sp -so`` has to be called.
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As usual, it is important to check for warnings (e.g., about eigenvalues of the overlap matrix) in the output of ``dmftproj`` and adapt the window until these warnings disappear.
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Note that in presence of SO, it is not possible to project only onto the :math:`t_{2g}` subshell because it is not an irreducible representation.
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A redesign of the orthonormalization procedure might happen in the long term, which might allow that.
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We strongly suggest using the :py:meth:`.dos_wannier_basis` functionality of the :py:class:`.SumkDFTTools` class (see :download:`calculate_dos_wannier_basis.py <Sr2RuO4/calculate_dos_wannier_basis.py>`) and compare the Wannier-projected orbitals to the original DFT DOS (they should be more or less equal).
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Note that, with SO, there are usually off-diagonal elements of the spectral function, which can also be imaginary.
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The imaginary part can be found in the third column of the files ``DOS_wann_...``.
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17
doc/guide/Sr2RuO4/Sr2RuO4.indmftpr
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17
doc/guide/Sr2RuO4/Sr2RuO4.indmftpr
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@ -0,0 +1,17 @@
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4 ! Nsort
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2 1 2 2 ! Multiplicities
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3 ! lmax
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complex ! Sr
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0 0 0 0
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0 0 0 0
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cubic ! Ru
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0 0 2 0 ! include d-shell as correlated
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0 0 0 0 ! there are no irreps with SO
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1 ! SO-flag
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complex ! O1
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0 0 0 0
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0 0 0 0
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complex ! O2
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0 0 0 0
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0 0 0 0
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-0.7 1.4 ! energy window (Ry)
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96
doc/guide/Sr2RuO4/Sr2RuO4.struct
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96
doc/guide/Sr2RuO4/Sr2RuO4.struct
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Sr2RuO4 s-o calc. M|| 0.00 0.00 1.00
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B 4 39_I
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RELA
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7.300012 7.300012 24.044875 90.000000 90.000000 90.000000
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ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35240000
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MULT= 2 ISPLIT=-2
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-1: X=0.00000000 Y=0.00000000 Z=0.64760000
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Sr2+ NPT= 781 R0=.000010000 RMT= 2.26000 Z: 38.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT=-2
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Ru4+ NPT= 781 R0=.000010000 RMT= 1.95000 Z: 44.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
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MULT= 2 ISPLIT= 8
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-3: X=0.00000000 Y=0.50000000 Z=0.00000000
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O 2- NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16350000
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MULT= 2 ISPLIT=-2
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-4: X=0.00000000 Y=0.00000000 Z=0.83650000
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O 2- NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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16 NUMBER OF SYMMETRY OPERATIONS
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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1 A 2 so. oper. type orig. index
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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2 A 3
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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3 A 6
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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4 A 8
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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5 A 9
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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6 A 11
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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7 A 14
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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8 A 15
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1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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9 B 1
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0 1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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10 B 4
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0-1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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11 B 5
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1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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12 B 7
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-1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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13 B 10
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0 1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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14 B 12
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0-1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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15 B 13
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-1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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16 B 16
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15
doc/guide/Sr2RuO4/calculate_dos_wannier_basis.py
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15
doc/guide/Sr2RuO4/calculate_dos_wannier_basis.py
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from triqs_dft_tools.converters.wien2k_converter import Wien2kConverter
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from triqs_dft_tools import SumkDFTTools
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filename = 'Sr2RuO4'
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conv = Wien2kConverter(filename = filename,hdf_filename=filename+'.h5')
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conv.convert_dft_input()
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SK = SumkDFTTools(filename+'.h5')
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mesh = (-10.0,10.0,500)
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SK.dos_wannier_basis(broadening=(mesh[1]-mesh[0])/float(mesh[2]),
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mesh=mesh,
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save_to_file=True,
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with_Sigma=False,
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with_dc=False)
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