mirror of https://gitlab.com/QEF/q-e.git
59 lines
2.8 KiB
Plaintext
59 lines
2.8 KiB
Plaintext
--------------------------------------------------------------------------
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[[43968,1],0]: A high-performance Open MPI point-to-point messaging module
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was unable to find any relevant network interfaces:
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Module: OpenFabrics (openib)
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Host: bionano2
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Another transport will be used instead, although this may result in
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lower performance.
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NOTE: You can disable this warning by setting the MCA parameter
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btl_base_warn_component_unused to 0.
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--------------------------------------------------------------------------
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PROGRAM: band_interpolation
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Interpolation method: fourier
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The uniform grid contains 60 q-points and 8 bands
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Crystal lattice vectors found
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Ra: -0.5000 0.0000 0.5000
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Rb: 0.0000 0.5000 0.5000
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Rc: -0.5000 0.5000 0.0000
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Reciprocal lattice vectors found
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Ga: -1.0000 -1.0000 1.0000
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Gb: 1.0000 1.0000 1.0000
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Gc: -1.0000 1.0000 -1.0000
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48 symmetry operations found
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--- Fourier interpolation method ---
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Roughness functional that will be minimized:
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sum_m |e_m|^2 ( 1.0000 + 0.5000 * R_m^2 + 0.2500 * R_m^4 )
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Computing the Star functions basis set
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Including the (0,0,0) lattice vector
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Creating 3375 Star vectors from 7 indexes
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Sorting Star vectors in shells
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Removing symmetry equivalent lattice vectors
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0 ( 0.00%) vectors analysed ... 0 Stars found
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336 ( 9.96%) vectors analysed ... 17 Stars found
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673 ( 19.94%) vectors analysed ... 28 Stars found
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1010 ( 29.93%) vectors analysed ... 40 Stars found
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1347 ( 39.91%) vectors analysed ... 52 Stars found
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1684 ( 49.90%) vectors analysed ... 61 Stars found
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2021 ( 59.88%) vectors analysed ... 77 Stars found
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2358 ( 69.87%) vectors analysed ... 98 Stars found
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2695 ( 79.85%) vectors analysed ... 128 Stars found
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3032 ( 89.84%) vectors analysed ... 163 Stars found
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3369 ( 99.82%) vectors analysed ... 203 Stars found
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204 Stars of symmetry inequivalent lattice vectors found...
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Computing the Star functions values at the uniform grid points (fStarsOnQ)
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Computing the interpolation coefficients with matrix inversion
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Solution check
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MaxDiag = 0.000000
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MaxOff = 0.000000
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SumDiag = 0.000000 cfr -5.000000
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SumOff = 0.000000 cfr 0.000000
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Computing the Star functions values at the requested bands k-points (fStarsOnK)
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writing band structure on fourier.dat
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