mirror of https://github.com/QMCPACK/qmcpack.git
1372 lines
69 KiB
Plaintext
1372 lines
69 KiB
Plaintext
Input file(s): input.xml
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=====================================================
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QMCPACK 0.6.1
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(c) Copyright 2003- QMCPACK developers
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Subversion branch 5535
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Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012)
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=====================================================
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MPI Nodes = 128
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MPI Nodes per group = 128
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MPI Group ID = 0
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OMP_NUM_THREADS = 8
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Input XML = input.xml
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Project = ref
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date = 2012-10-19 09:47:45 CDT
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host = jaguar
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user = auser
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Random number offset = 11 seeds = 41-8269
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Particles are grouped. Safe to use groups
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expandSuperCell::
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TileMatrix != Identity. Expanding a simulation cell for ion0
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tilematrix= 3 0 0 0 3 0 0 0 1
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Reduced coord Cartesion coord species.
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0.0000 0.0000 0.0000 0.000000 0.000000 0.000000 0
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0.1111 0.2222 0.0000 -0.000000 2.685253 0.000000 0
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0.0000 0.0000 0.5000 0.000000 0.000000 6.338047 0
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0.2222 0.1111 0.5000 2.325497 1.342626 6.338047 0
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0.0000 0.3333 0.0000 -2.325497 4.027879 0.000000 0
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0.1111 0.5556 0.0000 -2.325497 6.713132 0.000000 0
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0.0000 0.3333 0.5000 -2.325497 4.027879 6.338047 0
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0.2222 0.4444 0.5000 0.000000 5.370505 6.338047 0
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0.0000 0.6667 0.0000 -4.650994 8.055758 0.000000 0
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0.1111 0.8889 0.0000 -4.650994 10.741010 0.000000 0
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0.0000 0.6667 0.5000 -4.650994 8.055758 6.338047 0
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0.2222 0.7778 0.5000 -2.325497 9.398384 6.338047 0
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0.3333 0.0000 0.0000 4.650994 0.000000 0.000000 0
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0.4444 0.2222 0.0000 4.650994 2.685253 0.000000 0
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0.3333 0.0000 0.5000 4.650994 0.000000 6.338047 0
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0.5556 0.1111 0.5000 6.976491 1.342626 6.338047 0
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0.3333 0.3333 0.0000 2.325497 4.027879 0.000000 0
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0.4444 0.5556 0.0000 2.325497 6.713132 0.000000 0
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0.3333 0.3333 0.5000 2.325497 4.027879 6.338047 0
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0.5556 0.4444 0.5000 4.650994 5.370505 6.338047 0
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0.3333 0.6667 0.0000 0.000000 8.055758 0.000000 0
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0.4444 0.8889 0.0000 -0.000000 10.741010 0.000000 0
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0.3333 0.6667 0.5000 0.000000 8.055758 6.338047 0
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0.5556 0.7778 0.5000 2.325497 9.398384 6.338047 0
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0.6667 0.0000 0.0000 9.301988 0.000000 0.000000 0
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0.7778 0.2222 0.0000 9.301988 2.685253 0.000000 0
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0.6667 0.0000 0.5000 9.301988 0.000000 6.338047 0
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0.8889 0.1111 0.5000 11.627485 1.342626 6.338047 0
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0.6667 0.3333 0.0000 6.976491 4.027879 0.000000 0
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0.7778 0.5556 0.0000 6.976491 6.713132 0.000000 0
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0.6667 0.3333 0.5000 6.976491 4.027879 6.338047 0
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0.8889 0.4444 0.5000 9.301988 5.370505 6.338047 0
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0.6667 0.6667 0.0000 4.650994 8.055758 0.000000 0
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0.7778 0.8889 0.0000 4.650994 10.741010 0.000000 0
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0.6667 0.6667 0.5000 4.650994 8.055758 6.338047 0
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0.8889 0.7778 0.5000 6.976491 9.398384 6.338047 0
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Simulationcell after tiling
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<unitcell>
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<parameter name="lattice">
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13.95298187 0 0
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-6.976490937 12.08363676 0
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0 0 12.67609393
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</parameter>
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<parameter name="bconds"> p p p </parameter>
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<note>
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Volume (A^3) = 2137.224482
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Reciprocal vectors without 2*pi.
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g_1 = 0.07166926819 0.04137827128 -0
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g_2 = 0 0.08275654256 0
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g_3 = 0 -0 0.07888865496
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Metric tensor in real-space.
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h_1 = 194.6857032 -97.3428516 0
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h_2 = -97.3428516 194.6857032 0
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h_3 = 0 0 160.6833572
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Metric tensor in g-space.
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h_1 = 0.2703736806 0.1351868403 0
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h_2 = 0.1351868403 0.2703736806 0
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h_3 = 0 0 0.245690769
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</note>
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<note>
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Long-range breakup parameters:
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rc*kc = 15; rc = 1000000; kc = 0
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</note>
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</unitcell>
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Particles are grouped. Safe to use groups
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Long-range breakup parameters:
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rc*kc = 15; rc = 6.041818381; kc = 2.482696277
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WignerSeitzRadius = 6.338046963
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SimulationCellRadius = 6.041818381
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.482696277
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Simulation cell radius = 6.041818381
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Wigner-Seitz radius = 6.338046963
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<unitcell>
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<parameter name="lattice">
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13.95298187 0 0
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-6.976490937 12.08363676 0
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0 0 12.67609393
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</parameter>
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<parameter name="bconds"> p p p </parameter>
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<note>
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Volume (A^3) = 2137.224482
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Reciprocal vectors without 2*pi.
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g_1 = 0.07166926819 0.04137827128 -0
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g_2 = 0 0.08275654256 0
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g_3 = 0 -0 0.07888865496
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Metric tensor in real-space.
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h_1 = 194.6857032 -97.3428516 0
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h_2 = -97.3428516 194.6857032 0
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h_3 = 0 0 160.6833572
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Metric tensor in g-space.
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h_1 = 0.2703736806 0.1351868403 0
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h_2 = 0.1351868403 0.2703736806 0
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h_3 = 0 0 0.245690769
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</note>
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<note>
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Long-range breakup parameters:
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rc*kc = 15; rc = 6.041818381; kc = 2.482696277
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</note>
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</unitcell>
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Long-range breakup parameters:
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rc*kc = 15; rc = 6.041818381; kc = 2.482696277
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WignerSeitzRadius = 6.338046963
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SimulationCellRadius = 6.041818381
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.482696277
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[ 3 0 0
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0 3 0
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0 0 1 ]
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WaveFunctionFactory::build
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WaveFunctionFactory::addFermionTerm
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SlaterDetBuilder::put(xmlNodePtr)
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BasisSetFactory::createBasisSet
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EinsplineSetBuilder: using libeinspline for B-spline orbitals.
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Built basis bspline
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SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
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BasisSetFactory::createBasisSet
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Building SPOset with bspline basis set.
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Reading 72 orbitals from HDF5 file.
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Reading orbital file in ESHDF format.
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ESHDF orbital file version 2.0.0
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Lattice =
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[ 4.650994 0.000000 0.000000
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-2.325497 4.027879 0.000000
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0.000000 0.000000 12.676094 ]
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SuperLattice =
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[ 13.952982 0.000000 0.000000
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-6.976491 12.083637 0.000000
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0.000000 0.000000 12.676094 ]
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bands=16, elecs=144, spins=1, twists=2304, muffin tins=0, core states=0
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atomic orbital=0
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Atom type(0) = 6
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Atom type(1) = 6
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Atom type(2) = 6
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Atom type(3) = 6
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Read 31995 density G-vectors.
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EinsplineSetBuilder found density in the HDF5 file.
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Read 0 VHXC G-vectors.
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TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.568585354
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TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.005908091996
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Super twist #0: [ 0.00000 0.00000 0.00000 ]
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Using k-points: 0 32 64 768 800 832 1536 1568 1600
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Super twist #1: [ 0.00000 0.00000 -0.25000 ]
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Using k-points: 1 33 65 769 801 833 1537 1569 1601
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Super twist #2: [ 0.00000 0.00000 0.50000 ]
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Using k-points: 2 34 66 770 802 834 1538 1570 1602
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Super twist #3: [ 0.00000 0.00000 0.25000 ]
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Using k-points: 3 35 67 771 803 835 1539 1571 1603
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Super twist #4: [ 0.00000 -0.12500 0.00000 ]
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Using k-points: 4 36 68 772 804 836 1540 1572 1604
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Super twist #5: [ 0.00000 -0.12500 -0.25000 ]
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Using k-points: 5 37 69 773 805 837 1541 1573 1605
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Super twist #6: [ 0.00000 -0.12500 0.50000 ]
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Using k-points: 6 38 70 774 806 838 1542 1574 1606
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Super twist #7: [ 0.00000 -0.12500 0.25000 ]
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Using k-points: 7 39 71 775 807 839 1543 1575 1607
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Super twist #8: [ 0.00000 -0.25000 0.00000 ]
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Using k-points: 8 40 72 776 808 840 1544 1576 1608
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Super twist #9: [ 0.00000 -0.25000 -0.25000 ]
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Using k-points: 9 41 73 777 809 841 1545 1577 1609
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Super twist #10: [ 0.00000 -0.25000 0.50000 ]
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Using k-points: 10 42 74 778 810 842 1546 1578 1610
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Super twist #11: [ 0.00000 -0.25000 0.25000 ]
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Using k-points: 11 43 75 779 811 843 1547 1579 1611
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Super twist #12: [ 0.00000 -0.37500 0.00000 ]
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Using k-points: 12 44 76 780 812 844 1548 1580 1612
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Super twist #13: [ 0.00000 -0.37500 -0.25000 ]
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Using k-points: 13 45 77 781 813 845 1549 1581 1613
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Super twist #14: [ 0.00000 -0.37500 0.50000 ]
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Using k-points: 14 46 78 782 814 846 1550 1582 1614
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Super twist #15: [ 0.00000 -0.37500 0.25000 ]
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Using k-points: 15 47 79 783 815 847 1551 1583 1615
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Super twist #16: [ 0.00000 0.50000 0.00000 ]
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Using k-points: 16 48 80 784 816 848 1552 1584 1616
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Super twist #17: [ 0.00000 0.50000 -0.25000 ]
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Using k-points: 17 49 81 785 817 849 1553 1585 1617
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Super twist #18: [ 0.00000 0.50000 0.50000 ]
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Using k-points: 18 50 82 786 818 850 1554 1586 1618
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Super twist #19: [ 0.00000 0.50000 0.25000 ]
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Using k-points: 19 51 83 787 819 851 1555 1587 1619
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Super twist #20: [ 0.00000 0.37500 0.00000 ]
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Using k-points: 20 52 84 788 820 852 1556 1588 1620
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Super twist #21: [ 0.00000 0.37500 -0.25000 ]
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Using k-points: 21 53 85 789 821 853 1557 1589 1621
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Super twist #22: [ 0.00000 0.37500 0.50000 ]
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Using k-points: 22 54 86 790 822 854 1558 1590 1622
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Super twist #23: [ 0.00000 0.37500 0.25000 ]
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Using k-points: 23 55 87 791 823 855 1559 1591 1623
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Super twist #24: [ 0.00000 0.25000 0.00000 ]
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Using k-points: 24 56 88 792 824 856 1560 1592 1624
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Super twist #25: [ 0.00000 0.25000 -0.25000 ]
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Using k-points: 25 57 89 793 825 857 1561 1593 1625
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Super twist #26: [ 0.00000 0.25000 0.50000 ]
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Using k-points: 26 58 90 794 826 858 1562 1594 1626
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Super twist #27: [ 0.00000 0.25000 0.25000 ]
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Using k-points: 27 59 91 795 827 859 1563 1595 1627
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Super twist #28: [ 0.00000 0.12500 0.00000 ]
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Using k-points: 28 60 92 796 828 860 1564 1596 1628
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Super twist #29: [ 0.00000 0.12500 -0.25000 ]
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Using k-points: 29 61 93 797 829 861 1565 1597 1629
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Super twist #30: [ 0.00000 0.12500 0.50000 ]
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Using k-points: 30 62 94 798 830 862 1566 1598 1630
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Super twist #31: [ 0.00000 0.12500 0.25000 ]
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Using k-points: 31 63 95 799 831 863 1567 1599 1631
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Super twist #32: [ -0.12500 -0.00000 0.00000 ]
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Using k-points: 96 128 160 864 896 928 1632 1664 1696
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Super twist #33: [ -0.12500 -0.00000 -0.25000 ]
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Using k-points: 97 129 161 865 897 929 1633 1665 1697
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Super twist #34: [ -0.12500 -0.00000 0.50000 ]
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Using k-points: 98 130 162 866 898 930 1634 1666 1698
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Super twist #35: [ -0.12500 -0.00000 0.25000 ]
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Using k-points: 99 131 163 867 899 931 1635 1667 1699
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Super twist #36: [ -0.12500 -0.12500 0.00000 ]
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Using k-points: 100 132 164 868 900 932 1636 1668 1700
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Super twist #37: [ -0.12500 -0.12500 -0.25000 ]
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Using k-points: 101 133 165 869 901 933 1637 1669 1701
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Super twist #38: [ -0.12500 -0.12500 0.50000 ]
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Using k-points: 102 134 166 870 902 934 1638 1670 1702
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Super twist #39: [ -0.12500 -0.12500 0.25000 ]
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Using k-points: 103 135 167 871 903 935 1639 1671 1703
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Super twist #40: [ -0.12500 -0.25000 0.00000 ]
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Using k-points: 104 136 168 872 904 936 1640 1672 1704
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Super twist #41: [ -0.12500 -0.25000 -0.25000 ]
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Using k-points: 105 137 169 873 905 937 1641 1673 1705
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Super twist #42: [ -0.12500 -0.25000 0.50000 ]
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Using k-points: 106 138 170 874 906 938 1642 1674 1706
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Super twist #43: [ -0.12500 -0.25000 0.25000 ]
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Using k-points: 107 139 171 875 907 939 1643 1675 1707
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Super twist #44: [ -0.12500 -0.37500 0.00000 ]
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Using k-points: 108 140 172 876 908 940 1644 1676 1708
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Super twist #45: [ -0.12500 -0.37500 -0.25000 ]
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Using k-points: 109 141 173 877 909 941 1645 1677 1709
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Super twist #46: [ -0.12500 -0.37500 0.50000 ]
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Using k-points: 110 142 174 878 910 942 1646 1678 1710
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Super twist #47: [ -0.12500 -0.37500 0.25000 ]
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Using k-points: 111 143 175 879 911 943 1647 1679 1711
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Super twist #48: [ -0.12500 0.50000 0.00000 ]
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Using k-points: 112 144 176 880 912 944 1648 1680 1712
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Super twist #49: [ -0.12500 0.50000 -0.25000 ]
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Using k-points: 113 145 177 881 913 945 1649 1681 1713
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Super twist #50: [ -0.12500 0.50000 0.50000 ]
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Using k-points: 114 146 178 882 914 946 1650 1682 1714
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Super twist #51: [ -0.12500 0.50000 0.25000 ]
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Using k-points: 115 147 179 883 915 947 1651 1683 1715
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Super twist #52: [ -0.12500 0.37500 0.00000 ]
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Using k-points: 116 148 180 884 916 948 1652 1684 1716
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Super twist #53: [ -0.12500 0.37500 -0.25000 ]
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Using k-points: 117 149 181 885 917 949 1653 1685 1717
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Super twist #54: [ -0.12500 0.37500 0.50000 ]
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Using k-points: 118 150 182 886 918 950 1654 1686 1718
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Super twist #55: [ -0.12500 0.37500 0.25000 ]
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Using k-points: 119 151 183 887 919 951 1655 1687 1719
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Super twist #56: [ -0.12500 0.25000 0.00000 ]
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Using k-points: 120 152 184 888 920 952 1656 1688 1720
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Super twist #57: [ -0.12500 0.25000 -0.25000 ]
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Using k-points: 121 153 185 889 921 953 1657 1689 1721
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Super twist #58: [ -0.12500 0.25000 0.50000 ]
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Using k-points: 122 154 186 890 922 954 1658 1690 1722
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Super twist #59: [ -0.12500 0.25000 0.25000 ]
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Using k-points: 123 155 187 891 923 955 1659 1691 1723
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Super twist #60: [ -0.12500 0.12500 0.00000 ]
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Using k-points: 124 156 188 892 924 956 1660 1692 1724
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Super twist #61: [ -0.12500 0.12500 -0.25000 ]
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Using k-points: 125 157 189 893 925 957 1661 1693 1725
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Super twist #62: [ -0.12500 0.12500 0.50000 ]
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Using k-points: 126 158 190 894 926 958 1662 1694 1726
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Super twist #63: [ -0.12500 0.12500 0.25000 ]
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Using k-points: 127 159 191 895 927 959 1663 1695 1727
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Super twist #64: [ -0.25000 -0.00000 0.00000 ]
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Using k-points: 192 224 256 960 992 1024 1728 1760 1792
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Super twist #65: [ -0.25000 -0.00000 -0.25000 ]
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Using k-points: 193 225 257 961 993 1025 1729 1761 1793
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Super twist #66: [ -0.25000 -0.00000 0.50000 ]
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Using k-points: 194 226 258 962 994 1026 1730 1762 1794
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Super twist #67: [ -0.25000 -0.00000 0.25000 ]
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Using k-points: 195 227 259 963 995 1027 1731 1763 1795
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Super twist #68: [ -0.25000 -0.12500 0.00000 ]
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Using k-points: 196 228 260 964 996 1028 1732 1764 1796
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Super twist #69: [ -0.25000 -0.12500 -0.25000 ]
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Using k-points: 197 229 261 965 997 1029 1733 1765 1797
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Super twist #70: [ -0.25000 -0.12500 0.50000 ]
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Using k-points: 198 230 262 966 998 1030 1734 1766 1798
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Super twist #71: [ -0.25000 -0.12500 0.25000 ]
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Using k-points: 199 231 263 967 999 1031 1735 1767 1799
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Super twist #72: [ -0.25000 -0.25000 0.00000 ]
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Using k-points: 200 232 264 968 1000 1032 1736 1768 1800
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Super twist #73: [ -0.25000 -0.25000 -0.25000 ]
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Using k-points: 201 233 265 969 1001 1033 1737 1769 1801
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Super twist #74: [ -0.25000 -0.25000 0.50000 ]
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Using k-points: 202 234 266 970 1002 1034 1738 1770 1802
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Super twist #75: [ -0.25000 -0.25000 0.25000 ]
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Using k-points: 203 235 267 971 1003 1035 1739 1771 1803
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Super twist #76: [ -0.25000 -0.37500 0.00000 ]
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Using k-points: 204 236 268 972 1004 1036 1740 1772 1804
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Super twist #77: [ -0.25000 -0.37500 -0.25000 ]
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Using k-points: 205 237 269 973 1005 1037 1741 1773 1805
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Super twist #78: [ -0.25000 -0.37500 0.50000 ]
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Using k-points: 206 238 270 974 1006 1038 1742 1774 1806
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Super twist #79: [ -0.25000 -0.37500 0.25000 ]
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Using k-points: 207 239 271 975 1007 1039 1743 1775 1807
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Super twist #80: [ -0.25000 0.50000 0.00000 ]
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Using k-points: 208 240 272 976 1008 1040 1744 1776 1808
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Super twist #81: [ -0.25000 0.50000 -0.25000 ]
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Using k-points: 209 241 273 977 1009 1041 1745 1777 1809
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Super twist #82: [ -0.25000 0.50000 0.50000 ]
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Using k-points: 210 242 274 978 1010 1042 1746 1778 1810
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Super twist #83: [ -0.25000 0.50000 0.25000 ]
|
|
Using k-points: 211 243 275 979 1011 1043 1747 1779 1811
|
|
Super twist #84: [ -0.25000 0.37500 0.00000 ]
|
|
Using k-points: 212 244 276 980 1012 1044 1748 1780 1812
|
|
Super twist #85: [ -0.25000 0.37500 -0.25000 ]
|
|
Using k-points: 213 245 277 981 1013 1045 1749 1781 1813
|
|
Super twist #86: [ -0.25000 0.37500 0.50000 ]
|
|
Using k-points: 214 246 278 982 1014 1046 1750 1782 1814
|
|
Super twist #87: [ -0.25000 0.37500 0.25000 ]
|
|
Using k-points: 215 247 279 983 1015 1047 1751 1783 1815
|
|
Super twist #88: [ -0.25000 0.25000 0.00000 ]
|
|
Using k-points: 216 248 280 984 1016 1048 1752 1784 1816
|
|
Super twist #89: [ -0.25000 0.25000 -0.25000 ]
|
|
Using k-points: 217 249 281 985 1017 1049 1753 1785 1817
|
|
Super twist #90: [ -0.25000 0.25000 0.50000 ]
|
|
Using k-points: 218 250 282 986 1018 1050 1754 1786 1818
|
|
Super twist #91: [ -0.25000 0.25000 0.25000 ]
|
|
Using k-points: 219 251 283 987 1019 1051 1755 1787 1819
|
|
Super twist #92: [ -0.25000 0.12500 0.00000 ]
|
|
Using k-points: 220 252 284 988 1020 1052 1756 1788 1820
|
|
Super twist #93: [ -0.25000 0.12500 -0.25000 ]
|
|
Using k-points: 221 253 285 989 1021 1053 1757 1789 1821
|
|
Super twist #94: [ -0.25000 0.12500 0.50000 ]
|
|
Using k-points: 222 254 286 990 1022 1054 1758 1790 1822
|
|
Super twist #95: [ -0.25000 0.12500 0.25000 ]
|
|
Using k-points: 223 255 287 991 1023 1055 1759 1791 1823
|
|
Super twist #96: [ -0.37500 -0.00000 0.00000 ]
|
|
Using k-points: 288 320 352 1056 1088 1120 1824 1856 1888
|
|
Super twist #97: [ -0.37500 -0.00000 -0.25000 ]
|
|
Using k-points: 289 321 353 1057 1089 1121 1825 1857 1889
|
|
Super twist #98: [ -0.37500 -0.00000 0.50000 ]
|
|
Using k-points: 290 322 354 1058 1090 1122 1826 1858 1890
|
|
Super twist #99: [ -0.37500 -0.00000 0.25000 ]
|
|
Using k-points: 291 323 355 1059 1091 1123 1827 1859 1891
|
|
Super twist #100: [ -0.37500 -0.12500 0.00000 ]
|
|
Using k-points: 292 324 356 1060 1092 1124 1828 1860 1892
|
|
Super twist #101: [ -0.37500 -0.12500 -0.25000 ]
|
|
Using k-points: 293 325 357 1061 1093 1125 1829 1861 1893
|
|
Super twist #102: [ -0.37500 -0.12500 0.50000 ]
|
|
Using k-points: 294 326 358 1062 1094 1126 1830 1862 1894
|
|
Super twist #103: [ -0.37500 -0.12500 0.25000 ]
|
|
Using k-points: 295 327 359 1063 1095 1127 1831 1863 1895
|
|
Super twist #104: [ -0.37500 -0.25000 0.00000 ]
|
|
Using k-points: 296 328 360 1064 1096 1128 1832 1864 1896
|
|
Super twist #105: [ -0.37500 -0.25000 -0.25000 ]
|
|
Using k-points: 297 329 361 1065 1097 1129 1833 1865 1897
|
|
Super twist #106: [ -0.37500 -0.25000 0.50000 ]
|
|
Using k-points: 298 330 362 1066 1098 1130 1834 1866 1898
|
|
Super twist #107: [ -0.37500 -0.25000 0.25000 ]
|
|
Using k-points: 299 331 363 1067 1099 1131 1835 1867 1899
|
|
Super twist #108: [ -0.37500 -0.37500 0.00000 ]
|
|
Using k-points: 300 332 364 1068 1100 1132 1836 1868 1900
|
|
Super twist #109: [ -0.37500 -0.37500 -0.25000 ]
|
|
Using k-points: 301 333 365 1069 1101 1133 1837 1869 1901
|
|
Super twist #110: [ -0.37500 -0.37500 0.50000 ]
|
|
Using k-points: 302 334 366 1070 1102 1134 1838 1870 1902
|
|
Super twist #111: [ -0.37500 -0.37500 0.25000 ]
|
|
Using k-points: 303 335 367 1071 1103 1135 1839 1871 1903
|
|
Super twist #112: [ -0.37500 0.50000 0.00000 ]
|
|
Using k-points: 304 336 368 1072 1104 1136 1840 1872 1904
|
|
Super twist #113: [ -0.37500 0.50000 -0.25000 ]
|
|
Using k-points: 305 337 369 1073 1105 1137 1841 1873 1905
|
|
Super twist #114: [ -0.37500 0.50000 0.50000 ]
|
|
Using k-points: 306 338 370 1074 1106 1138 1842 1874 1906
|
|
Super twist #115: [ -0.37500 0.50000 0.25000 ]
|
|
Using k-points: 307 339 371 1075 1107 1139 1843 1875 1907
|
|
Super twist #116: [ -0.37500 0.37500 0.00000 ]
|
|
Using k-points: 308 340 372 1076 1108 1140 1844 1876 1908
|
|
Super twist #117: [ -0.37500 0.37500 -0.25000 ]
|
|
Using k-points: 309 341 373 1077 1109 1141 1845 1877 1909
|
|
Super twist #118: [ -0.37500 0.37500 0.50000 ]
|
|
Using k-points: 310 342 374 1078 1110 1142 1846 1878 1910
|
|
Super twist #119: [ -0.37500 0.37500 0.25000 ]
|
|
Using k-points: 311 343 375 1079 1111 1143 1847 1879 1911
|
|
Super twist #120: [ -0.37500 0.25000 0.00000 ]
|
|
Using k-points: 312 344 376 1080 1112 1144 1848 1880 1912
|
|
Super twist #121: [ -0.37500 0.25000 -0.25000 ]
|
|
Using k-points: 313 345 377 1081 1113 1145 1849 1881 1913
|
|
Super twist #122: [ -0.37500 0.25000 0.50000 ]
|
|
Using k-points: 314 346 378 1082 1114 1146 1850 1882 1914
|
|
Super twist #123: [ -0.37500 0.25000 0.25000 ]
|
|
Using k-points: 315 347 379 1083 1115 1147 1851 1883 1915
|
|
Super twist #124: [ -0.37500 0.12500 0.00000 ]
|
|
Using k-points: 316 348 380 1084 1116 1148 1852 1884 1916
|
|
Super twist #125: [ -0.37500 0.12500 -0.25000 ]
|
|
Using k-points: 317 349 381 1085 1117 1149 1853 1885 1917
|
|
Super twist #126: [ -0.37500 0.12500 0.50000 ]
|
|
Using k-points: 318 350 382 1086 1118 1150 1854 1886 1918
|
|
Super twist #127: [ -0.37500 0.12500 0.25000 ]
|
|
Using k-points: 319 351 383 1087 1119 1151 1855 1887 1919
|
|
Super twist #128: [ 0.50000 0.00000 0.00000 ]
|
|
Using k-points: 384 416 448 1152 1184 1216 1920 1952 1984
|
|
Super twist #129: [ 0.50000 0.00000 -0.25000 ]
|
|
Using k-points: 385 417 449 1153 1185 1217 1921 1953 1985
|
|
Super twist #130: [ 0.50000 0.00000 0.50000 ]
|
|
Using k-points: 386 418 450 1154 1186 1218 1922 1954 1986
|
|
Super twist #131: [ 0.50000 0.00000 0.25000 ]
|
|
Using k-points: 387 419 451 1155 1187 1219 1923 1955 1987
|
|
Super twist #132: [ 0.50000 -0.12500 0.00000 ]
|
|
Using k-points: 388 420 452 1156 1188 1220 1924 1956 1988
|
|
Super twist #133: [ 0.50000 -0.12500 -0.25000 ]
|
|
Using k-points: 389 421 453 1157 1189 1221 1925 1957 1989
|
|
Super twist #134: [ 0.50000 -0.12500 0.50000 ]
|
|
Using k-points: 390 422 454 1158 1190 1222 1926 1958 1990
|
|
Super twist #135: [ 0.50000 -0.12500 0.25000 ]
|
|
Using k-points: 391 423 455 1159 1191 1223 1927 1959 1991
|
|
Super twist #136: [ 0.50000 -0.25000 0.00000 ]
|
|
Using k-points: 392 424 456 1160 1192 1224 1928 1960 1992
|
|
Super twist #137: [ 0.50000 -0.25000 -0.25000 ]
|
|
Using k-points: 393 425 457 1161 1193 1225 1929 1961 1993
|
|
Super twist #138: [ 0.50000 -0.25000 0.50000 ]
|
|
Using k-points: 394 426 458 1162 1194 1226 1930 1962 1994
|
|
Super twist #139: [ 0.50000 -0.25000 0.25000 ]
|
|
Using k-points: 395 427 459 1163 1195 1227 1931 1963 1995
|
|
Super twist #140: [ 0.50000 -0.37500 0.00000 ]
|
|
Using k-points: 396 428 460 1164 1196 1228 1932 1964 1996
|
|
Super twist #141: [ 0.50000 -0.37500 -0.25000 ]
|
|
Using k-points: 397 429 461 1165 1197 1229 1933 1965 1997
|
|
Super twist #142: [ 0.50000 -0.37500 0.50000 ]
|
|
Using k-points: 398 430 462 1166 1198 1230 1934 1966 1998
|
|
Super twist #143: [ 0.50000 -0.37500 0.25000 ]
|
|
Using k-points: 399 431 463 1167 1199 1231 1935 1967 1999
|
|
Super twist #144: [ 0.50000 0.50000 0.00000 ]
|
|
Using k-points: 400 432 464 1168 1200 1232 1936 1968 2000
|
|
Super twist #145: [ 0.50000 0.50000 -0.25000 ]
|
|
Using k-points: 401 433 465 1169 1201 1233 1937 1969 2001
|
|
Super twist #146: [ 0.50000 0.50000 0.50000 ]
|
|
Using k-points: 402 434 466 1170 1202 1234 1938 1970 2002
|
|
Super twist #147: [ 0.50000 0.50000 0.25000 ]
|
|
Using k-points: 403 435 467 1171 1203 1235 1939 1971 2003
|
|
Super twist #148: [ 0.50000 0.37500 0.00000 ]
|
|
Using k-points: 404 436 468 1172 1204 1236 1940 1972 2004
|
|
Super twist #149: [ 0.50000 0.37500 -0.25000 ]
|
|
Using k-points: 405 437 469 1173 1205 1237 1941 1973 2005
|
|
Super twist #150: [ 0.50000 0.37500 0.50000 ]
|
|
Using k-points: 406 438 470 1174 1206 1238 1942 1974 2006
|
|
Super twist #151: [ 0.50000 0.37500 0.25000 ]
|
|
Using k-points: 407 439 471 1175 1207 1239 1943 1975 2007
|
|
Super twist #152: [ 0.50000 0.25000 0.00000 ]
|
|
Using k-points: 408 440 472 1176 1208 1240 1944 1976 2008
|
|
Super twist #153: [ 0.50000 0.25000 -0.25000 ]
|
|
Using k-points: 409 441 473 1177 1209 1241 1945 1977 2009
|
|
Super twist #154: [ 0.50000 0.25000 0.50000 ]
|
|
Using k-points: 410 442 474 1178 1210 1242 1946 1978 2010
|
|
Super twist #155: [ 0.50000 0.25000 0.25000 ]
|
|
Using k-points: 411 443 475 1179 1211 1243 1947 1979 2011
|
|
Super twist #156: [ 0.50000 0.12500 0.00000 ]
|
|
Found 256 distinct supercell twists.
|
|
Using k-points: 412 444 476 1180 1212 1244 1948 1980 2012
|
|
Super twist #157: [ 0.50000 0.12500 -0.25000 ]
|
|
Using k-points: 413 445 477 1181 1213 1245 1949 1981 2013
|
|
Super twist #158: [ 0.50000 0.12500 0.50000 ]
|
|
Using k-points: 414 446 478 1182 1214 1246 1950 1982 2014
|
|
Super twist #159: [ 0.50000 0.12500 0.25000 ]
|
|
Using k-points: 415 447 479 1183 1215 1247 1951 1983 2015
|
|
Super twist #160: [ 0.37500 -0.00000 0.00000 ]
|
|
Using k-points: 480 512 544 1248 1280 1312 2016 2048 2080
|
|
Super twist #161: [ 0.37500 -0.00000 -0.25000 ]
|
|
Using k-points: 481 513 545 1249 1281 1313 2017 2049 2081
|
|
Super twist #162: [ 0.37500 -0.00000 0.50000 ]
|
|
Using k-points: 482 514 546 1250 1282 1314 2018 2050 2082
|
|
Super twist #163: [ 0.37500 -0.00000 0.25000 ]
|
|
Using k-points: 483 515 547 1251 1283 1315 2019 2051 2083
|
|
Super twist #164: [ 0.37500 -0.12500 0.00000 ]
|
|
Using k-points: 484 516 548 1252 1284 1316 2020 2052 2084
|
|
Super twist #165: [ 0.37500 -0.12500 -0.25000 ]
|
|
Using k-points: 485 517 549 1253 1285 1317 2021 2053 2085
|
|
Super twist #166: [ 0.37500 -0.12500 0.50000 ]
|
|
Using k-points: 486 518 550 1254 1286 1318 2022 2054 2086
|
|
Super twist #167: [ 0.37500 -0.12500 0.25000 ]
|
|
Using k-points: 487 519 551 1255 1287 1319 2023 2055 2087
|
|
Super twist #168: [ 0.37500 -0.25000 0.00000 ]
|
|
Using k-points: 488 520 552 1256 1288 1320 2024 2056 2088
|
|
Super twist #169: [ 0.37500 -0.25000 -0.25000 ]
|
|
Using k-points: 489 521 553 1257 1289 1321 2025 2057 2089
|
|
Super twist #170: [ 0.37500 -0.25000 0.50000 ]
|
|
Using k-points: 490 522 554 1258 1290 1322 2026 2058 2090
|
|
Super twist #171: [ 0.37500 -0.25000 0.25000 ]
|
|
Using k-points: 491 523 555 1259 1291 1323 2027 2059 2091
|
|
Super twist #172: [ 0.37500 -0.37500 0.00000 ]
|
|
Using k-points: 492 524 556 1260 1292 1324 2028 2060 2092
|
|
Super twist #173: [ 0.37500 -0.37500 -0.25000 ]
|
|
Using k-points: 493 525 557 1261 1293 1325 2029 2061 2093
|
|
Super twist #174: [ 0.37500 -0.37500 0.50000 ]
|
|
Using k-points: 494 526 558 1262 1294 1326 2030 2062 2094
|
|
Super twist #175: [ 0.37500 -0.37500 0.25000 ]
|
|
Using k-points: 495 527 559 1263 1295 1327 2031 2063 2095
|
|
Super twist #176: [ 0.37500 0.50000 0.00000 ]
|
|
Using k-points: 496 528 560 1264 1296 1328 2032 2064 2096
|
|
Super twist #177: [ 0.37500 0.50000 -0.25000 ]
|
|
Using k-points: 497 529 561 1265 1297 1329 2033 2065 2097
|
|
Super twist #178: [ 0.37500 0.50000 0.50000 ]
|
|
Using k-points: 498 530 562 1266 1298 1330 2034 2066 2098
|
|
Super twist #179: [ 0.37500 0.50000 0.25000 ]
|
|
Using k-points: 499 531 563 1267 1299 1331 2035 2067 2099
|
|
Super twist #180: [ 0.37500 0.37500 0.00000 ]
|
|
Using k-points: 500 532 564 1268 1300 1332 2036 2068 2100
|
|
Super twist #181: [ 0.37500 0.37500 -0.25000 ]
|
|
Using k-points: 501 533 565 1269 1301 1333 2037 2069 2101
|
|
Super twist #182: [ 0.37500 0.37500 0.50000 ]
|
|
Using k-points: 502 534 566 1270 1302 1334 2038 2070 2102
|
|
Super twist #183: [ 0.37500 0.37500 0.25000 ]
|
|
Using k-points: 503 535 567 1271 1303 1335 2039 2071 2103
|
|
Super twist #184: [ 0.37500 0.25000 0.00000 ]
|
|
Using k-points: 504 536 568 1272 1304 1336 2040 2072 2104
|
|
Super twist #185: [ 0.37500 0.25000 -0.25000 ]
|
|
Using k-points: 505 537 569 1273 1305 1337 2041 2073 2105
|
|
Super twist #186: [ 0.37500 0.25000 0.50000 ]
|
|
Using k-points: 506 538 570 1274 1306 1338 2042 2074 2106
|
|
Super twist #187: [ 0.37500 0.25000 0.25000 ]
|
|
Using k-points: 507 539 571 1275 1307 1339 2043 2075 2107
|
|
Super twist #188: [ 0.37500 0.12500 0.00000 ]
|
|
Using k-points: 508 540 572 1276 1308 1340 2044 2076 2108
|
|
Super twist #189: [ 0.37500 0.12500 -0.25000 ]
|
|
Using k-points: 509 541 573 1277 1309 1341 2045 2077 2109
|
|
Super twist #190: [ 0.37500 0.12500 0.50000 ]
|
|
Using k-points: 510 542 574 1278 1310 1342 2046 2078 2110
|
|
Super twist #191: [ 0.37500 0.12500 0.25000 ]
|
|
Using k-points: 511 543 575 1279 1311 1343 2047 2079 2111
|
|
Super twist #192: [ 0.25000 0.00000 0.00000 ]
|
|
Using k-points: 576 608 640 1344 1376 1408 2112 2144 2176
|
|
Super twist #193: [ 0.25000 0.00000 -0.25000 ]
|
|
Using k-points: 577 609 641 1345 1377 1409 2113 2145 2177
|
|
Super twist #194: [ 0.25000 0.00000 0.50000 ]
|
|
Using k-points: 578 610 642 1346 1378 1410 2114 2146 2178
|
|
Super twist #195: [ 0.25000 0.00000 0.25000 ]
|
|
Using k-points: 579 611 643 1347 1379 1411 2115 2147 2179
|
|
Super twist #196: [ 0.25000 -0.12500 0.00000 ]
|
|
Using k-points: 580 612 644 1348 1380 1412 2116 2148 2180
|
|
Super twist #197: [ 0.25000 -0.12500 -0.25000 ]
|
|
Using k-points: 581 613 645 1349 1381 1413 2117 2149 2181
|
|
Super twist #198: [ 0.25000 -0.12500 0.50000 ]
|
|
Using k-points: 582 614 646 1350 1382 1414 2118 2150 2182
|
|
Super twist #199: [ 0.25000 -0.12500 0.25000 ]
|
|
Using k-points: 583 615 647 1351 1383 1415 2119 2151 2183
|
|
Super twist #200: [ 0.25000 -0.25000 0.00000 ]
|
|
Using k-points: 584 616 648 1352 1384 1416 2120 2152 2184
|
|
Super twist #201: [ 0.25000 -0.25000 -0.25000 ]
|
|
Using k-points: 585 617 649 1353 1385 1417 2121 2153 2185
|
|
Super twist #202: [ 0.25000 -0.25000 0.50000 ]
|
|
Using k-points: 586 618 650 1354 1386 1418 2122 2154 2186
|
|
Super twist #203: [ 0.25000 -0.25000 0.25000 ]
|
|
Using k-points: 587 619 651 1355 1387 1419 2123 2155 2187
|
|
Super twist #204: [ 0.25000 -0.37500 0.00000 ]
|
|
Using k-points: 588 620 652 1356 1388 1420 2124 2156 2188
|
|
Super twist #205: [ 0.25000 -0.37500 -0.25000 ]
|
|
Using k-points: 589 621 653 1357 1389 1421 2125 2157 2189
|
|
Super twist #206: [ 0.25000 -0.37500 0.50000 ]
|
|
Using k-points: 590 622 654 1358 1390 1422 2126 2158 2190
|
|
Super twist #207: [ 0.25000 -0.37500 0.25000 ]
|
|
Using k-points: 591 623 655 1359 1391 1423 2127 2159 2191
|
|
Super twist #208: [ 0.25000 0.50000 0.00000 ]
|
|
Using k-points: 592 624 656 1360 1392 1424 2128 2160 2192
|
|
Super twist #209: [ 0.25000 0.50000 -0.25000 ]
|
|
Using k-points: 593 625 657 1361 1393 1425 2129 2161 2193
|
|
Super twist #210: [ 0.25000 0.50000 0.50000 ]
|
|
Using k-points: 594 626 658 1362 1394 1426 2130 2162 2194
|
|
Super twist #211: [ 0.25000 0.50000 0.25000 ]
|
|
Using k-points: 595 627 659 1363 1395 1427 2131 2163 2195
|
|
Super twist #212: [ 0.25000 0.37500 0.00000 ]
|
|
Using k-points: 596 628 660 1364 1396 1428 2132 2164 2196
|
|
Super twist #213: [ 0.25000 0.37500 -0.25000 ]
|
|
Using k-points: 597 629 661 1365 1397 1429 2133 2165 2197
|
|
Super twist #214: [ 0.25000 0.37500 0.50000 ]
|
|
Using k-points: 598 630 662 1366 1398 1430 2134 2166 2198
|
|
Super twist #215: [ 0.25000 0.37500 0.25000 ]
|
|
Using k-points: 599 631 663 1367 1399 1431 2135 2167 2199
|
|
Super twist #216: [ 0.25000 0.25000 0.00000 ]
|
|
Using k-points: 600 632 664 1368 1400 1432 2136 2168 2200
|
|
Super twist #217: [ 0.25000 0.25000 -0.25000 ]
|
|
Using k-points: 601 633 665 1369 1401 1433 2137 2169 2201
|
|
Super twist #218: [ 0.25000 0.25000 0.50000 ]
|
|
Using k-points: 602 634 666 1370 1402 1434 2138 2170 2202
|
|
Super twist #219: [ 0.25000 0.25000 0.25000 ]
|
|
Using k-points: 603 635 667 1371 1403 1435 2139 2171 2203
|
|
Super twist #220: [ 0.25000 0.12500 0.00000 ]
|
|
Using k-points: 604 636 668 1372 1404 1436 2140 2172 2204
|
|
Super twist #221: [ 0.25000 0.12500 -0.25000 ]
|
|
Using k-points: 605 637 669 1373 1405 1437 2141 2173 2205
|
|
Super twist #222: [ 0.25000 0.12500 0.50000 ]
|
|
Using k-points: 606 638 670 1374 1406 1438 2142 2174 2206
|
|
Super twist #223: [ 0.25000 0.12500 0.25000 ]
|
|
Using k-points: 607 639 671 1375 1407 1439 2143 2175 2207
|
|
Super twist #224: [ 0.12500 -0.00000 0.00000 ]
|
|
Using k-points: 672 704 736 1440 1472 1504 2208 2240 2272
|
|
Super twist #225: [ 0.12500 -0.00000 -0.25000 ]
|
|
Using k-points: 673 705 737 1441 1473 1505 2209 2241 2273
|
|
Super twist #226: [ 0.12500 -0.00000 0.50000 ]
|
|
Using k-points: 674 706 738 1442 1474 1506 2210 2242 2274
|
|
Super twist #227: [ 0.12500 -0.00000 0.25000 ]
|
|
Using k-points: 675 707 739 1443 1475 1507 2211 2243 2275
|
|
Super twist #228: [ 0.12500 -0.12500 0.00000 ]
|
|
Using k-points: 676 708 740 1444 1476 1508 2212 2244 2276
|
|
Super twist #229: [ 0.12500 -0.12500 -0.25000 ]
|
|
Using k-points: 677 709 741 1445 1477 1509 2213 2245 2277
|
|
Super twist #230: [ 0.12500 -0.12500 0.50000 ]
|
|
Using k-points: 678 710 742 1446 1478 1510 2214 2246 2278
|
|
Super twist #231: [ 0.12500 -0.12500 0.25000 ]
|
|
Using k-points: 679 711 743 1447 1479 1511 2215 2247 2279
|
|
Super twist #232: [ 0.12500 -0.25000 0.00000 ]
|
|
Using k-points: 680 712 744 1448 1480 1512 2216 2248 2280
|
|
Super twist #233: [ 0.12500 -0.25000 -0.25000 ]
|
|
Using k-points: 681 713 745 1449 1481 1513 2217 2249 2281
|
|
Super twist #234: [ 0.12500 -0.25000 0.50000 ]
|
|
Using k-points: 682 714 746 1450 1482 1514 2218 2250 2282
|
|
Super twist #235: [ 0.12500 -0.25000 0.25000 ]
|
|
Using k-points: 683 715 747 1451 1483 1515 2219 2251 2283
|
|
Super twist #236: [ 0.12500 -0.37500 0.00000 ]
|
|
Using k-points: 684 716 748 1452 1484 1516 2220 2252 2284
|
|
Super twist #237: [ 0.12500 -0.37500 -0.25000 ]
|
|
Using k-points: 685 717 749 1453 1485 1517 2221 2253 2285
|
|
Super twist #238: [ 0.12500 -0.37500 0.50000 ]
|
|
Using k-points: 686 718 750 1454 1486 1518 2222 2254 2286
|
|
Super twist #239: [ 0.12500 -0.37500 0.25000 ]
|
|
Using k-points: 687 719 751 1455 1487 1519 2223 2255 2287
|
|
Super twist #240: [ 0.12500 0.50000 0.00000 ]
|
|
Using k-points: 688 720 752 1456 1488 1520 2224 2256 2288
|
|
Super twist #241: [ 0.12500 0.50000 -0.25000 ]
|
|
Using k-points: 689 721 753 1457 1489 1521 2225 2257 2289
|
|
Super twist #242: [ 0.12500 0.50000 0.50000 ]
|
|
Using k-points: 690 722 754 1458 1490 1522 2226 2258 2290
|
|
Super twist #243: [ 0.12500 0.50000 0.25000 ]
|
|
Using k-points: 691 723 755 1459 1491 1523 2227 2259 2291
|
|
Super twist #244: [ 0.12500 0.37500 0.00000 ]
|
|
Using k-points: 692 724 756 1460 1492 1524 2228 2260 2292
|
|
Super twist #245: [ 0.12500 0.37500 -0.25000 ]
|
|
Using k-points: 693 725 757 1461 1493 1525 2229 2261 2293
|
|
Super twist #246: [ 0.12500 0.37500 0.50000 ]
|
|
Using k-points: 694 726 758 1462 1494 1526 2230 2262 2294
|
|
Super twist #247: [ 0.12500 0.37500 0.25000 ]
|
|
Using k-points: 695 727 759 1463 1495 1527 2231 2263 2295
|
|
Super twist #248: [ 0.12500 0.25000 0.00000 ]
|
|
Using k-points: 696 728 760 1464 1496 1528 2232 2264 2296
|
|
Super twist #249: [ 0.12500 0.25000 -0.25000 ]
|
|
Using k-points: 697 729 761 1465 1497 1529 2233 2265 2297
|
|
Super twist #250: [ 0.12500 0.25000 0.50000 ]
|
|
Using k-points: 698 730 762 1466 1498 1530 2234 2266 2298
|
|
Super twist #251: [ 0.12500 0.25000 0.25000 ]
|
|
Using k-points: 699 731 763 1467 1499 1531 2235 2267 2299
|
|
Super twist #252: [ 0.12500 0.12500 0.00000 ]
|
|
Using k-points: 700 732 764 1468 1500 1532 2236 2268 2300
|
|
Super twist #253: [ 0.12500 0.12500 -0.25000 ]
|
|
Using k-points: 701 733 765 1469 1501 1533 2237 2269 2301
|
|
Super twist #254: [ 0.12500 0.12500 0.50000 ]
|
|
Using k-points: 702 734 766 1470 1502 1534 2238 2270 2302
|
|
Super twist #255: [ 0.12500 0.12500 0.25000 ]
|
|
Using k-points: 703 735 767 1471 1503 1535 2239 2271 2303
|
|
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
|
|
Using 1 copies of twist angle [-0.000, -0.000, -0.000]
|
|
Using 2 copies of twist angle [-0.000, 0.333, -0.000]
|
|
Using 2 copies of twist angle [ 0.333, -0.000, -0.000]
|
|
Using 2 copies of twist angle [ 0.333, -0.333, -0.000]
|
|
Using 2 copies of twist angle [ 0.333, 0.333, -0.000]
|
|
Using complex orbitals.
|
|
GGt =
|
|
0.06163780803 0.03081890402 0
|
|
0.03081890402 0.06163780803 0
|
|
0 0 0.006223419881
|
|
Supercell reduced ion positions =
|
|
0.0000000000 0.0000000000 0.0000000000
|
|
0.1111111111 0.2222222222 0.0000000000
|
|
0.0000000000 0.0000000000 0.5000000000
|
|
0.2222222222 0.1111111111 0.5000000000
|
|
0.0000000000 0.3333333333 0.0000000000
|
|
0.1111111111 0.5555555556 0.0000000000
|
|
0.0000000000 0.3333333333 0.5000000000
|
|
0.2222222222 0.4444444444 0.5000000000
|
|
0.0000000000 0.6666666667 0.0000000000
|
|
0.1111111111 0.8888888889 0.0000000000
|
|
0.0000000000 0.6666666667 0.5000000000
|
|
0.2222222222 0.7777777778 0.5000000000
|
|
0.3333333333 0.0000000000 0.0000000000
|
|
0.4444444444 0.2222222222 0.0000000000
|
|
0.3333333333 0.0000000000 0.5000000000
|
|
0.5555555556 0.1111111111 0.5000000000
|
|
0.3333333333 0.3333333333 0.0000000000
|
|
0.4444444444 0.5555555556 0.0000000000
|
|
0.3333333333 0.3333333333 0.5000000000
|
|
0.5555555556 0.4444444444 0.5000000000
|
|
0.3333333333 0.6666666667 0.0000000000
|
|
0.4444444444 0.8888888889 0.0000000000
|
|
0.3333333333 0.6666666667 0.5000000000
|
|
0.5555555556 0.7777777778 0.5000000000
|
|
0.6666666667 0.0000000000 0.0000000000
|
|
0.7777777778 0.2222222222 0.0000000000
|
|
0.6666666667 0.0000000000 0.5000000000
|
|
0.8888888889 0.1111111111 0.5000000000
|
|
0.6666666667 0.3333333333 0.0000000000
|
|
0.7777777778 0.5555555556 0.0000000000
|
|
0.6666666667 0.3333333333 0.5000000000
|
|
0.8888888889 0.4444444444 0.5000000000
|
|
0.6666666667 0.6666666667 0.0000000000
|
|
0.7777777778 0.8888888889 0.0000000000
|
|
0.6666666667 0.6666666667 0.5000000000
|
|
0.8888888889 0.7777777778 0.5000000000
|
|
Sorting the bands now:
|
|
We will read 40 distinct orbitals.
|
|
There are 0 core states and 40 valence states.
|
|
EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended<complex<double > >*
|
|
B-spline mesh factor is 1
|
|
B-spline mesh size is (28, 28, 80)
|
|
Maxmimum number of Gvecs 5059
|
|
MeshSize = (28, 28, 80)
|
|
Valence state: ti= 0 bi= 0 energy=-0.46423 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 0 bi= 1 energy=-0.45240 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 64 bi= 0 energy=-0.36917 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 0 energy=-0.36917 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 0 energy=-0.36917 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 64 bi= 1 energy=-0.35926 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 1 energy=-0.35926 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 1 energy=-0.35926 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti=1600 bi= 0 energy=-0.20819 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 1 energy=-0.20444 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 2 energy=-0.20444 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 3 energy=-0.20089 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 4 energy=-0.13890 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 5 energy=-0.13889 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti= 64 bi= 2 energy=-0.10156 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 2 energy=-0.10156 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 2 energy=-0.10156 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 64 bi= 3 energy=-0.09640 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 3 energy=-0.09640 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 3 energy=-0.09640 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 0 bi= 2 energy=-0.06603 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 0 bi= 3 energy= 0.01060 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 64 bi= 4 energy= 0.04009 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 4 energy= 0.04009 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 4 energy= 0.04009 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 64 bi= 5 energy= 0.04213 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 5 energy= 0.04213 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 5 energy= 0.04213 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 64 bi= 6 energy= 0.04984 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 6 energy= 0.04984 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 6 energy= 0.04984 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 64 bi= 7 energy= 0.11597 k=( 0.0000, 0.5200, 0.0000) rank=0
|
|
Valence state: ti=1536 bi= 7 energy= 0.11597 k=( 0.4503, 0.2600, -0.0000) rank=0
|
|
Valence state: ti=1568 bi= 7 energy= 0.11597 k=( 0.4503, -0.2600, -0.0000) rank=0
|
|
Valence state: ti= 0 bi= 4 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 0 bi= 5 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 0 bi= 6 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti= 0 bi= 7 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 6 energy= 0.22864 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1600 bi= 7 energy= 0.25235 k=( 0.4503, 0.7800, 0.0000) rank=0
|
|
No rotations defined
|
|
READBANDS::PREP = 0.003824411004
|
|
READBANDS::H5 = 0.04577905801
|
|
READBANDS::UNPACK = 0.01380869302
|
|
READBANDS::FFT = 0.186131434
|
|
READBANDS::PHASE = 0.02227254095
|
|
READBANDS::SPLINE = 0.282405858
|
|
READBANDS::SUM = 0.556225573
|
|
TIMER EinsplineSetBuilder::ReadBands 0.561127947
|
|
Using Identity for the LCOrbitalSet
|
|
Creating a new SPO set updet
|
|
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
|
|
BasisSetFactory::createBasisSet
|
|
|
|
Building SPOset with bspline basis set.
|
|
SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object.
|
|
Using Identity for the LCOrbitalSet
|
|
Creating a new SPO set downdet
|
|
JastrowBuilder::addTwoBody(xmlNodePtr)
|
|
BsplineJastrowBuilder::put(xmlNodePtr)
|
|
Distance table for AA: source/target = e
|
|
PBC=bulk Orthorhombic=no
|
|
Setting Rmax = 6.04182 Using bounding box/reduced coordinates with
|
|
... ParticleSet::addTable Create Table #0 e_e
|
|
... ParticleSet::addTable Reuse Table #0 e_e
|
|
BsplineJastrowBuilder adds a functor with cusp = -0.25
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963.
|
|
size = 8 parameters
|
|
cusp = -0.25
|
|
rcut = 6.338046963
|
|
Parameter Name Value
|
|
uu_0 0.4733624685 1 1 ON 0
|
|
uu_1 0.3211249039 1 1 ON 1
|
|
uu_2 0.2092322955 1 1 ON 2
|
|
uu_3 0.1309323998 1 1 ON 3
|
|
uu_4 0.07945263393 1 1 ON 4
|
|
uu_5 0.04610358353 1 1 ON 5
|
|
uu_6 0.02334017812 1 1 ON 6
|
|
uu_7 0.009377732289 1 1 ON 7
|
|
BsplineJastrowBuilder adds a functor with cusp = -0.5
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963.
|
|
size = 8 parameters
|
|
cusp = -0.5
|
|
rcut = 6.338046963
|
|
Parameter Name Value
|
|
ud_0 0.6689003572 1 1 ON 0
|
|
ud_1 0.403606454 1 1 ON 1
|
|
ud_2 0.2400785985 1 1 ON 2
|
|
ud_3 0.1422242647 1 1 ON 3
|
|
ud_4 0.08386189425 1 1 ON 4
|
|
ud_5 0.04809711252 1 1 ON 5
|
|
ud_6 0.02406774346 1 1 ON 6
|
|
ud_7 0.01030826968 1 1 ON 7
|
|
JastrowBuilder::addOneBody(xmlNodePtr)
|
|
|
|
Using BsplineBuilder for one-body jastrow with B-spline functions
|
|
BsplineJastrowBuilder::put(xmlNodePtr)
|
|
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
|
|
Distance table for AB: source = ion0 target = e
|
|
PBC=bulk Orthorhombic=no
|
|
Setting Rmax = 6.04182 Using bonding box/reduced coordinates
|
|
... ParticleSet::addTable Create Table #1 ion0_e
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963.
|
|
size = 8 parameters
|
|
cusp = 0
|
|
rcut = 6.338046963
|
|
Parameter Name Value
|
|
eC_0 -0.8180912636 1 1 ON 0
|
|
eC_1 -0.6861867666 1 1 ON 1
|
|
eC_2 -0.5252400797 1 1 ON 2
|
|
eC_3 -0.3433298209 1 1 ON 3
|
|
eC_4 -0.2120687475 1 1 ON 4
|
|
eC_5 -0.119929026 1 1 ON 5
|
|
eC_6 -0.0528524441 1 1 ON 6
|
|
eC_7 -0.01515197638 1 1 ON 7
|
|
Adding function of type 0 for atom 0.
|
|
Adding function of type 0 for atom 1.
|
|
Adding function of type 0 for atom 2.
|
|
Adding function of type 0 for atom 3.
|
|
Adding function of type 0 for atom 4.
|
|
Adding function of type 0 for atom 5.
|
|
Adding function of type 0 for atom 6.
|
|
Adding function of type 0 for atom 7.
|
|
Adding function of type 0 for atom 8.
|
|
Adding function of type 0 for atom 9.
|
|
Adding function of type 0 for atom 10.
|
|
Adding function of type 0 for atom 11.
|
|
Adding function of type 0 for atom 12.
|
|
Adding function of type 0 for atom 13.
|
|
Adding function of type 0 for atom 14.
|
|
Adding function of type 0 for atom 15.
|
|
Adding function of type 0 for atom 16.
|
|
Adding function of type 0 for atom 17.
|
|
Adding function of type 0 for atom 18.
|
|
Adding function of type 0 for atom 19.
|
|
Adding function of type 0 for atom 20.
|
|
Adding function of type 0 for atom 21.
|
|
Adding function of type 0 for atom 22.
|
|
Adding function of type 0 for atom 23.
|
|
Adding function of type 0 for atom 24.
|
|
Adding function of type 0 for atom 25.
|
|
Adding function of type 0 for atom 26.
|
|
Adding function of type 0 for atom 27.
|
|
Adding function of type 0 for atom 28.
|
|
Adding function of type 0 for atom 29.
|
|
Adding function of type 0 for atom 30.
|
|
Adding function of type 0 for atom 31.
|
|
Adding function of type 0 for atom 32.
|
|
Adding function of type 0 for atom 33.
|
|
Adding function of type 0 for atom 34.
|
|
Adding function of type 0 for atom 35.
|
|
HamiltonianPool::put
|
|
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
|
ForceBase::ForceBase
|
|
... ParticleSet::addTable Reuse Table #0 e_e
|
|
CoulombPBCAATemp::CoulombPBCAATemp
|
|
... ParticleSet::addTable Reuse Table #0 e_e
|
|
|
|
Creating CoulombHandler with the optimal breakup.
|
|
KContainer initialised with cutoff 14.63359652
|
|
finding kc: 2.482696277 , -1
|
|
LRBreakp parameter Kc =2.482696277
|
|
Continuum approximation in k = [14.63359652,993.0785107)
|
|
PBCAA self-interaction term -36.44323883
|
|
PBCAA total constant -108.4476881
|
|
Maximum K shell 45
|
|
Number of k vectors 574
|
|
Fixed Coulomb potential for e
|
|
e-e Madelung Const. =-0.1075541116
|
|
Vtot =0
|
|
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
|
Creating Coulomb potential ion0-ion0
|
|
ForceBase::ForceBase
|
|
Distance table for AA: source/target = ion0
|
|
PBC=bulk Orthorhombic=no
|
|
Setting Rmax = 6.04182 Using bounding box/reduced coordinates with
|
|
... ParticleSet::addTable Create Table #0 ion0_ion0
|
|
CoulombPBCAATemp::CoulombPBCAATemp
|
|
... ParticleSet::addTable Reuse Table #0 ion0_ion0
|
|
Clone CoulombHandler.
|
|
PBCAA self-interaction term -145.7729553
|
|
PBCAA total constant -217.7774045
|
|
Maximum K shell 45
|
|
Number of k vectors 574
|
|
Fixed Coulomb potential for ion0
|
|
e-e Madelung Const. =-0.1075541116
|
|
Vtot =-152.339333
|
|
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
|
|
|
ECPotential builder for pseudopotential
|
|
|
|
Adding pseudopotential for C
|
|
Linear grid ri=0 rf=10 npts = 10001
|
|
ECPComponentBuilder::buildSemiLocalAndLocal
|
|
Assuming Hartree unit
|
|
Number of angular momentum channels 2
|
|
Maximum angular momentum channel 1
|
|
Creating a Linear Grid Rmax=1.7
|
|
Using global grid with delta = 0.001
|
|
Making L=1 a local potential with a radial cutoff of 9.998
|
|
NonLocalECPComponent::resize_warrays
|
|
Non-local pseudopotential parameters
|
|
Maximum angular mementum = 0
|
|
Number of non-local channels = 1
|
|
l(0)=0
|
|
Cutoff radius = 1.7
|
|
Spherical grids and weights:
|
|
1 0 0 0.08333333333
|
|
-1 1.224646799e-16 0 0.08333333333
|
|
0.4472135955 0.894427191 0 0.08333333333
|
|
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
|
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
|
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
|
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
|
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
|
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
|
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
|
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
|
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
|
Maximum cutoff radius 1.7
|
|
ForceBase::ForceBase
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
CoulombPBCABTemp::CoulombPBCABTemp
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
Clone CoulombHandler.
|
|
Constant of PBCAB 144.0088985
|
|
Maximum K shell 45
|
|
Number of k vectors 574
|
|
CoulombPBCABTemp::add
|
|
Setting a linear grid=[0,6.041818381) number of grid =6042
|
|
Creating the short-range pseudopotential for species 0
|
|
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
|
ForceBase::ForceBase
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
|
|
Using NonLocalECP potential
|
|
Maximum grid on a sphere for NonLocalECPotential: 12
|
|
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
|
|
|
QMCHamiltonian::add2WalkerProperty added
|
|
5 to P::PropertyList
|
|
0 to P::Collectables
|
|
starting Index of the observables in P::PropertyList = 9
|
|
... ParticleSet::addTable Reuse Table #0 ion0_ion0
|
|
=========================================================
|
|
Summary of QMC systems
|
|
=========================================================
|
|
ParticleSetPool has:
|
|
|
|
ParticleSet e : 0 72 144
|
|
|
|
144
|
|
|
|
u 13.13936006 0.6020581951 12.31659632
|
|
u 0.6463578075 0.7044886254 12.18659376
|
|
u -0.6741938201 3.222466022 12.03534631
|
|
u -0.4575802752 2.625814199 11.70615557
|
|
u 6.066237982 11.79170241 5.848243997
|
|
u -6.233544859 11.36726379 6.635593508
|
|
u 1.549351097 0.8244285319 6.869800375
|
|
u 2.249248775 2.319453403 6.778147057
|
|
u -1.837186932 3.925534564 0.9511950307
|
|
u -1.407206873 4.58504408 12.67427114
|
|
u -3.102204043 6.60688876 11.94183807
|
|
u -2.565952066 7.757356686 0.07394755539
|
|
u 10.68562898 4.513520881 6.51341054
|
|
u -1.593040798 3.379022753 5.895117317
|
|
u -0.8840075 5.880557544 6.003277744
|
|
u 0.547689706 6.288562033 6.442453594
|
|
u -3.868203929 7.650405669 12.0623982
|
|
u -3.789602416 7.603516687 0.4551654707
|
|
u -5.095102018 11.70460681 12.50893189
|
|
u -3.738001668 10.75681445 12.11050718
|
|
u -5.013740853 9.066330653 6.36720752
|
|
u -4.562993833 8.949891558 5.749426601
|
|
u -2.836265229 9.280050858 5.400600387
|
|
u -2.230794943 10.45902894 6.197486611
|
|
u 5.714957587 0.08005400058 0.1235548858
|
|
u -2.664881259 12.0239044 1.017321685
|
|
u 5.474274312 1.998161987 12.61437695
|
|
u 5.278838337 3.226670395 0.6829138148
|
|
u 4.962410719 0.7701385734 5.657165744
|
|
u -2.308122238 11.05564507 6.648891402
|
|
u 6.623001268 1.584502308 5.353042339
|
|
u 7.488688961 0.7342370457 7.059994847
|
|
u 2.004470625 3.05826274 12.34370921
|
|
u 2.647900323 4.315921349 11.69284386
|
|
u 2.631512883 7.306755105 11.83486959
|
|
u 2.164507492 6.020093287 11.87143659
|
|
u 2.741713427 3.098494354 5.996431315
|
|
u 1.263367395 3.867962737 6.337261771
|
|
u 5.330748503 5.144500188 7.138389726
|
|
u 3.834305807 5.474369297 5.648173225
|
|
u 0.533579134 8.468750153 0.835717485
|
|
u -1.040067059 7.882796869 0.2050318789
|
|
u 0.4302326708 9.870778435 0.4596619808
|
|
u -0.6818987923 11.56411137 12.57020729
|
|
u 0.3910667404 7.317418502 5.663054459
|
|
u -0.1256170767 6.989032618 6.34131864
|
|
u 2.542949525 9.369070439 5.286596464
|
|
u 2.686840007 9.234171188 7.336124303
|
|
u 2.371704828 11.23089023 0.651445507
|
|
u 8.862227083 0.8516901818 0.4846929953
|
|
u 8.909555321 2.411014724 0.9615005428
|
|
u 9.49971942 2.967558476 11.65879421
|
|
u 1.655280614 11.71864161 5.582215224
|
|
u 9.072983655 0.8392955722 6.967993823
|
|
u 11.99239125 0.406949627 5.957198489
|
|
u 11.16943565 0.624376103 6.992264506
|
|
u 7.435384012 3.869560838 0.9581469546
|
|
u 7.440584551 3.200146451 12.17293477
|
|
u 7.989499907 6.485744432 0.2753197954
|
|
u 7.924211663 6.213204781 0.07477782113
|
|
u 6.936904846 3.156480707 6.964777488
|
|
u 7.022974338 4.357504709 5.316832398
|
|
u 9.93717938 5.774065 5.571649957
|
|
u 10.15052417 5.202554695 5.701280212
|
|
u 3.675891117 8.256662284 0.4031189784
|
|
u 5.369875092 7.539804451 0.6088473298
|
|
u 4.46800761 9.980625929 11.93987085
|
|
u 4.594082031 11.7624953 0.3271434023
|
|
u 5.258904194 7.458237731 5.684512023
|
|
u 4.077591627 8.254818104 7.224205998
|
|
u 7.889228076 9.906958239 6.089136605
|
|
u 6.985074842 10.46964414 6.260449243
|
|
d 13.17746906 0.3622986873 0.6488548313
|
|
d 6.091647173 11.48501745 12.56474091
|
|
d 0.5459984381 1.762882909 0.06937499052
|
|
d 0.8053049286 2.070249767 12.31979556
|
|
d -6.29500314 11.71952519 5.591930218
|
|
d -5.996519731 11.64804823 6.277946022
|
|
d 2.982442852 0.9596885665 5.579447027
|
|
d 2.332202214 1.482053146 7.403039101
|
|
d 11.89817689 3.023233857 0.2666593207
|
|
d 10.90233808 3.424771423 0.5139226508
|
|
d -1.763217483 7.34491581 0.6621053191
|
|
d -2.491510514 7.176217102 0.9548216165
|
|
d -2.149153654 4.371795473 7.340203385
|
|
d 11.34675828 3.000257564 6.200642569
|
|
d -0.05020407269 6.110443529 7.115005082
|
|
d 0.4645601145 4.7575382 7.087812513
|
|
d -4.637778203 9.062499184 12.30194119
|
|
d -4.093009767 8.973517706 0.007970558519
|
|
d -3.982810057 9.900355979 0.02287753702
|
|
d -3.889050842 11.46879978 0.2084668867
|
|
d -3.615432958 8.304992144 6.476570367
|
|
d -3.870498819 8.70685537 5.990782797
|
|
d -1.759220504 10.22381265 5.948570655
|
|
d -1.418442761 9.841329865 6.705122968
|
|
d 4.11278147 0.1674336997 11.76177105
|
|
d -2.239204102 12.01168007 11.60788569
|
|
d 5.293010426 1.933643056 12.25586663
|
|
d 4.916852664 2.261876097 11.72542862
|
|
d 5.452307014 0.1780718357 5.645312625
|
|
d -2.232764246 11.13849427 5.836250825
|
|
d 6.146379702 1.04328101 6.950420041
|
|
d 7.357356932 2.239554595 5.886213149
|
|
d 1.880382506 3.831689947 0.9576408765
|
|
d 2.420061263 3.812615511 1.048051677
|
|
d 2.31499902 6.413174541 11.64477989
|
|
d 3.099033595 7.296370656 12.21223372
|
|
d 1.357286193 4.250719894 5.929876864
|
|
d 1.821354959 4.976002224 6.362461729
|
|
d 4.540973682 6.159200454 7.058844046
|
|
d 4.333088994 4.360680467 6.156709039
|
|
d -0.9427289691 7.605181055 12.42722507
|
|
d 0.6673138172 7.445042157 0.579147372
|
|
d 0.3920327073 9.87651768 12.17344529
|
|
d 0.4511771409 10.09106266 0.7264297027
|
|
d -0.7331901868 8.47389667 7.002339915
|
|
d -0.01697056407 8.327257213 5.298964124
|
|
d 1.574833804 8.65513004 6.532395063
|
|
d 2.959264768 8.622211415 5.951281744
|
|
d 9.101229644 0.9950714597 0.3510298593
|
|
d 8.818940382 0.6524873639 11.97280282
|
|
d 10.33268346 2.622820906 12.38035411
|
|
d 9.45010515 3.630694379 0.4877440007
|
|
d 1.692995802 11.42720034 5.769956709
|
|
d 1.464163228 12.03879819 6.978192828
|
|
d 11.18299716 1.970549287 5.588489467
|
|
d 11.99517771 0.7015666357 5.558600011
|
|
d 6.852606061 3.209160829 0.6841390786
|
|
d 6.02187764 4.271784462 12.24840643
|
|
d 6.571742805 6.444759196 11.71804993
|
|
d 7.951602481 6.680263208 0.4491883871
|
|
d 7.373960224 4.60385426 7.152886599
|
|
d 6.550284979 3.233886234 6.922527203
|
|
d 8.612254534 5.648247475 5.562921064
|
|
d 9.285225812 4.43207298 6.860308396
|
|
d 4.454783262 6.999980618 12.65309667
|
|
d 5.438358763 8.332963192 12.00014503
|
|
d 4.668028915 11.49079828 0.7689090225
|
|
d 4.278708227 9.807760082 0.3796579148
|
|
d 5.059567569 7.487956324 7.153131068
|
|
d 3.933123146 8.334310591 5.589205913
|
|
d 8.033752881 9.3627837 6.524119119
|
|
d 6.941886697 10.4719134 6.343573626
|
|
|
|
ParticleSet ion0 : 0 36
|
|
|
|
36
|
|
|
|
C 0 0 0
|
|
C -2.325439852e-12 2.685252614 0
|
|
C 0 0 6.338046963
|
|
C 2.325496979 1.342626307 6.338046963
|
|
C -2.325496979 4.027878921 0
|
|
C -2.325496979 6.713131535 0
|
|
C -2.325496979 4.027878921 6.338046963
|
|
C 2.325809056e-12 5.370505228 6.338046963
|
|
C -4.650993958 8.055757841 0
|
|
C -4.650993958 10.74101046 0
|
|
C -4.650993958 8.055757841 6.338046963
|
|
C -2.325496979 9.398384148 6.338046963
|
|
C 4.650993958 0 0
|
|
C 4.650993958 2.685252614 0
|
|
C 4.650993958 0 6.338046963
|
|
C 6.976490937 1.342626307 6.338046963
|
|
C 2.325496979 4.027878921 0
|
|
C 2.325496979 6.713131535 0
|
|
C 2.325496979 4.027878921 6.338046963
|
|
C 4.650993958 5.370505228 6.338046963
|
|
C 1.776356839e-15 8.055757841 0
|
|
C -2.323663495e-12 10.74101046 0
|
|
C 1.776356839e-15 8.055757841 6.338046963
|
|
C 2.325496979 9.398384148 6.338046963
|
|
C 9.301987917 0 0
|
|
C 9.301987917 2.685252614 0
|
|
C 9.301987917 0 6.338046963
|
|
C 11.6274849 1.342626307 6.338046963
|
|
C 6.976490937 4.027878921 0
|
|
C 6.976490937 6.713131535 0
|
|
C 6.976490937 4.027878921 6.338046963
|
|
C 9.301987917 5.370505228 6.338046963
|
|
C 4.650993958 8.055757841 0
|
|
C 4.650993958 10.74101046 0
|
|
C 4.650993958 8.055757841 6.338046963
|
|
C 6.976490937 9.398384148 6.338046963
|
|
|
|
Hamiltonian h0
|
|
Kinetic Kinetic energy
|
|
ElecElec CoulombPBCAA potential: e_e
|
|
IonIon CoulombPBCAA potential: ion0_ion0
|
|
LocalECP CoulombPBCAB potential source: ion0
|
|
NonLocalECP NonLocalECPotential: ion0
|
|
|
|
=========================================================
|
|
Start VMCSingleOMP
|
|
File Root ref.s000 append = no
|
|
=========================================================
|
|
Walker Check Points are dumped every 90 block.
|
|
Walker Samples are dumped every 10 steps.
|
|
timestep = 2
|
|
blocks = 8
|
|
steps = 10
|
|
substeps = 1
|
|
current = 0
|
|
walkers = 0
|
|
Adding 8 walkers to 0 existing sets
|
|
Total number of walkers: 1024
|
|
Total weight: 1024
|
|
Resetting Properties of the walkers 1 x 14
|
|
CloneManager::makeClones makes 8 clones for W/Psi/H.
|
|
Cloning methods for both Psi and H are used
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8
|
|
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
|
|
|
|
Samples are dumped in memory every 10 steps
|
|
Total Sample Size =8192
|
|
Sample Size per node=64
|
|
Sample size for thread 0 = 8
|
|
Sample size for thread 1 = 8
|
|
Sample size for thread 2 = 8
|
|
Sample size for thread 3 = 8
|
|
Sample size for thread 4 = 8
|
|
Sample size for thread 5 = 8
|
|
Sample size for thread 6 = 8
|
|
Sample size for thread 7 = 8
|
|
DiracDeterminantBase::buffer 50.7278 374784 0.000135352 0.049539 TIMER
|
|
DiracDeterminantBase::inverse 1.6948 4096 0.000413774 0.001655 TIMER
|
|
DiracDeterminantBase::ratio 74.2540 167821770 0.000000442 0.072514 TIMER
|
|
DiracDeterminantBase::spoval 1438.1675 140984184 0.000010201 1.404460 TIMER
|
|
DiracDeterminantBase::spovgl 590.9008 13419090 0.000044034 0.577052 TIMER
|
|
DiracDeterminantBase::update 56.9469 4454627 0.000012784 0.055612 TIMER
|
|
EinsplineSetExtended::VGL 570.3641 13414994 0.000042517 0.556996 TIMER
|
|
EinsplineSetExtended::VGLMatrix 11.8245 4096 0.002886842 0.011547 TIMER
|
|
EinsplineSetExtended::ValueOnly 1352.6041 140984184 0.000009594 1.320902 TIMER
|
|
Hamiltonian::ElecElec 42.8121 93184 0.000459436 0.041809 TIMER
|
|
Hamiltonian::IonIon 0.0553 93184 0.000000593 0.000054 TIMER
|
|
Hamiltonian::Kinetic 0.2649 93184 0.000002843 0.000259 TIMER
|
|
Hamiltonian::LocalECP 27.0973 93184 0.000290793 0.026462 TIMER
|
|
Hamiltonian::NonLocalECP 5351.7173 93184 0.057431718 5.226286 TIMER
|
|
ParticleSet::makeMove 280.0597 13414994 0.000020877 0.273496 TIMER
|
|
ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::advance 8266.0969 92160 0.089692892 8.072360 TIMER
|
|
VMCUpdatePbyP::energy 5360.0488 92160 0.058160252 5.234423 TIMER
|
|
VMCUpdatePbyP::movePbyP 1199.7518 92160 0.013018140 1.171633 TIMER
|
|
VMCUpdatePbyP::updateMBO 816.9695 92160 0.008864686 0.797822 TIMER
|
|
libeinspline 1333.4125 154694090 0.000008620 1.302161 TIMER
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 2
|
|
reference energy = -204.19
|
|
reference variance = 2.70186
|
|
====================================================
|
|
QMC Execution time = 10.5598759 secs
|
|
Creating DMCMP for the qmc driver
|
|
|
|
=========================================================
|
|
Start DMCOMP
|
|
File Root ref.s001 append = no
|
|
=========================================================
|
|
Walker Check Points are dumped every 2010 block.
|
|
Walker Samples are dumped every 2010 steps.
|
|
timestep = 0.02
|
|
blocks = 200
|
|
steps = 10
|
|
substeps = 1
|
|
current = 0
|
|
walkers = 8
|
|
Using the current 8 walkers.
|
|
Total number of walkers: 1024
|
|
Total weight: 1024
|
|
Resetting Properties of the walkers 1 x 14
|
|
EstimatorManager::add replace LocalEnergy estimator.
|
|
DMCOMP::resetUpdateEngines
|
|
Cannot make clones again. Use existing 8 clones
|
|
Creating WalkerController: target number of walkers = 8192
|
|
Using WalkerControlMPI for dynamic population control.
|
|
START ALL OVER
|
|
WalkerControlBase parameters
|
|
maxCopy = 2
|
|
QMC counter = 1
|
|
time step = 0.02
|
|
effective time step = 0.02
|
|
trial energy = -204.190428
|
|
reference energy = -204.190428
|
|
Feedback = 1
|
|
reference variance = 2.701861443
|
|
target walkers = 8192
|
|
branch cutoff = 50 75
|
|
Max and mimum walkers per node= 129 13
|
|
QMC Status (BranchMode) = 00001101
|
|
Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64
|
|
Updates by particle-by-particle moves using fast gradient version
|
|
DMC moves are rejected when a node crossing is detected
|
|
SimpleFixedNodeBranch::checkParameters
|
|
Average Energy of a population = -204.355
|
|
Energy Variance = 2.88283
|
|
|
|
Fluctuating population
|
|
Persisent walkers are killed after 1 MC sweeps
|
|
BranchInterval = 1
|
|
Steps per block = 10
|
|
Number of blocks = 200
|
|
|
|
DMC Engine Initialization = 0.917471474 secs
|
|
|
|
Warmup is completed after 100
|
|
|
|
TauEff = 0.01969277052
|
|
TauEff/Tau = 0.9846385262
|
|
Etrial = -204.9658893
|
|
Running average of energy = -204.832605
|
|
Variance = 7.554013753
|
|
branch cutoff = 75.54013753 113.3102063
|
|
DMCUpdatePbyP::advance 1544324.5132 2048000 0.754064704 1508.129407 TIMER
|
|
DMCUpdatePbyP::energy 954541.0430 16460859 0.057988532 932.168987 TIMER
|
|
DMCUpdatePbyP::movePbyP 249161.1114 16460859 0.015136580 243.321398 TIMER
|
|
DMCUpdatePbyP::updateMBO 179783.1309 20919455 0.008594064 175.569464 TIMER
|
|
DiracDeterminantBase::buffer 9719.1573 66204670 0.000146805 9.491365 TIMER
|
|
DiracDeterminantBase::inverse 114.2245 344850 0.000331230 0.111547 TIMER
|
|
DiracDeterminantBase::ratio 13294.8211 29661100798 0.000000448 12.983224 TIMER
|
|
DiracDeterminantBase::spoval 252194.2239 24908752068 0.000010125 246.283422 TIMER
|
|
DiracDeterminantBase::spovgl 104140.7385 2376363174 0.000043824 101.699940 TIMER
|
|
DiracDeterminantBase::update 27939.9015 2392602745 0.000011678 27.285060 TIMER
|
|
EinsplineSetExtended::VGL 101550.4922 2376001940 0.000042740 99.170403 TIMER
|
|
EinsplineSetExtended::VGLMatrix 1039.5196 361234 0.002877690 1.015156 TIMER
|
|
EinsplineSetExtended::ValueOnly 237127.7191 24908752068 0.000009520 231.570038 TIMER
|
|
Hamiltonian::ElecElec 7626.6344 16469051 0.000463089 7.447885 TIMER
|
|
Hamiltonian::IonIon 9.5626 16469051 0.000000581 0.009339 TIMER
|
|
Hamiltonian::Kinetic 50.7551 16469051 0.000003082 0.049566 TIMER
|
|
Hamiltonian::LocalECP 4871.1315 16469051 0.000295775 4.756964 TIMER
|
|
Hamiltonian::NonLocalECP 942407.4853 16469051 0.057222938 920.319810 TIMER
|
|
ParticleSet::makeMove 50373.0974 2376001940 0.000021201 49.192478 TIMER
|
|
ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER
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VMCUpdatePbyP::advance 0.0000 0 0.000000000 0.000000 TIMER
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VMCUpdatePbyP::energy 0.0000 0 0.000000000 0.000000 TIMER
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VMCUpdatePbyP::movePbyP 0.0000 0 0.000000000 0.000000 TIMER
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VMCUpdatePbyP::updateMBO 0.0000 0 0.000000000 0.000000 TIMER
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WalkerControlMPI::branch 10428.0881 255872 0.040755097 10.183680 TIMER
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WalkerControlMPI::loadbalance 783.6164 255872 0.003062533 0.765250 TIMER
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WalkerControlMPI::pre-loadbalance 9643.4414 255872 0.037688537 9.417423 TIMER
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libeinspline 233782.3314 27310762856 0.000008560 228.303058 TIMER
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====================================================
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SimpleFixedNodeBranch::finalize after a DMC block
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QMC counter = 1
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time step = 0.02
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effective time step = 0.0196926
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trial energy = -204.961
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|
reference energy = -204.946
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|
reference variance = 7.55401
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target walkers = 8192
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branch cutoff = 75.5401 113.31
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Max and mimum walkers per node= 129 13
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Feedback = 1
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QMC Status (BranchMode) = 00001111
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|
====================================================
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|
QMC Execution time = 1669.281859 secs
|
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Total Execution time = 1679.848396 secs
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|
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=========================================================
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A new xml input file : ref.s001.cont.xml
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Application 74597 resources: utime ~1525342s, stime ~43804s
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