mirror of https://gitlab.com/QEF/q-e.git
59 lines
2.9 KiB
Plaintext
59 lines
2.9 KiB
Plaintext
--------------------------------------------------------------------------
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[[41024,1],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-diff
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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 difference 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 RHS of the linear system
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Computing the Star functions basis set
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Skipping the (0,0,0) lattice vector
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Creating 3374 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 ... 16 Stars found
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673 ( 19.95%) vectors analysed ... 27 Stars found
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1010 ( 29.93%) vectors analysed ... 39 Stars found
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1347 ( 39.92%) vectors analysed ... 51 Stars found
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1684 ( 49.91%) vectors analysed ... 60 Stars found
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2021 ( 59.90%) vectors analysed ... 76 Stars found
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2358 ( 69.89%) vectors analysed ... 97 Stars found
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2695 ( 79.88%) vectors analysed ... 127 Stars found
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3032 ( 89.86%) vectors analysed ... 162 Stars found
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3369 ( 99.85%) vectors analysed ... 202 Stars found
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203 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 solving the linear system (ZGESV)
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Solution check
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Matrix A*x - b = 0 n: 59 m: 8
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MaxAbsDiag = 0.000000 SumAbsDiag = 0.000000
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MaxAbsOff = 0.000000 SumAbsOff = 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-diff.dat
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