mirror of https://github.com/QMCPACK/qmcpack.git
1421 lines
78 KiB
Plaintext
1421 lines
78 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 = 2012-10-22 12:42:28 CDT
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host = jaguar
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user = auser
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Random number offset = 1023 seeds = 8167-17881
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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= 4 0 0 0 4 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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0.0833 0.1667 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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0.1667 0.0833 0.5000 2.325497 1.342626 6.338047 0
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0.0000 0.2500 0.0000 -2.325497 4.027879 0.000000 0
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0.0833 0.4167 0.0000 -2.325497 6.713132 0.000000 0
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0.0000 0.2500 0.5000 -2.325497 4.027879 6.338047 0
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0.1667 0.3333 0.5000 0.000000 5.370505 6.338047 0
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0.0000 0.5000 0.0000 -4.650994 8.055758 0.000000 0
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0.0833 0.6667 0.0000 -4.650994 10.741010 0.000000 0
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0.0000 0.5000 0.5000 -4.650994 8.055758 6.338047 0
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0.1667 0.5833 0.5000 -2.325497 9.398384 6.338047 0
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0.0000 0.7500 0.0000 -6.976491 12.083637 0.000000 0
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0.0833 0.9167 0.0000 -6.976491 14.768889 0.000000 0
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0.0000 0.7500 0.5000 -6.976491 12.083637 6.338047 0
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0.1667 0.8333 0.5000 -4.650994 13.426263 6.338047 0
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0.2500 0.0000 0.0000 4.650994 0.000000 0.000000 0
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0.3333 0.1667 0.0000 4.650994 2.685253 0.000000 0
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0.2500 0.0000 0.5000 4.650994 0.000000 6.338047 0
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0.4167 0.0833 0.5000 6.976491 1.342626 6.338047 0
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0.2500 0.2500 0.0000 2.325497 4.027879 0.000000 0
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0.3333 0.4167 0.0000 2.325497 6.713132 0.000000 0
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0.2500 0.2500 0.5000 2.325497 4.027879 6.338047 0
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0.4167 0.3333 0.5000 4.650994 5.370505 6.338047 0
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0.2500 0.5000 0.0000 0.000000 8.055758 0.000000 0
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0.3333 0.6667 0.0000 -0.000000 10.741010 0.000000 0
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0.2500 0.5000 0.5000 0.000000 8.055758 6.338047 0
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0.4167 0.5833 0.5000 2.325497 9.398384 6.338047 0
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0.2500 0.7500 0.0000 -2.325497 12.083637 0.000000 0
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0.3333 0.9167 0.0000 -2.325497 14.768889 0.000000 0
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0.2500 0.7500 0.5000 -2.325497 12.083637 6.338047 0
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0.4167 0.8333 0.5000 0.000000 13.426263 6.338047 0
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0.5000 0.0000 0.0000 9.301988 0.000000 0.000000 0
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0.5833 0.1667 0.0000 9.301988 2.685253 0.000000 0
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0.5000 0.0000 0.5000 9.301988 0.000000 6.338047 0
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0.6667 0.0833 0.5000 11.627485 1.342626 6.338047 0
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0.5000 0.2500 0.0000 6.976491 4.027879 0.000000 0
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0.5833 0.4167 0.0000 6.976491 6.713132 0.000000 0
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0.5000 0.2500 0.5000 6.976491 4.027879 6.338047 0
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0.6667 0.3333 0.5000 9.301988 5.370505 6.338047 0
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0.5000 0.5000 0.0000 4.650994 8.055758 0.000000 0
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0.5833 0.6667 0.0000 4.650994 10.741010 0.000000 0
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0.5000 0.5000 0.5000 4.650994 8.055758 6.338047 0
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0.6667 0.5833 0.5000 6.976491 9.398384 6.338047 0
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0.5000 0.7500 0.0000 2.325497 12.083637 0.000000 0
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0.5833 0.9167 0.0000 2.325497 14.768889 0.000000 0
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0.5000 0.7500 0.5000 2.325497 12.083637 6.338047 0
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0.6667 0.8333 0.5000 4.650994 13.426263 6.338047 0
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0.7500 0.0000 0.0000 13.952982 0.000000 0.000000 0
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0.8333 0.1667 0.0000 13.952982 2.685253 0.000000 0
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0.7500 0.0000 0.5000 13.952982 0.000000 6.338047 0
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0.9167 0.0833 0.5000 16.278479 1.342626 6.338047 0
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0.7500 0.2500 0.0000 11.627485 4.027879 0.000000 0
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0.8333 0.4167 0.0000 11.627485 6.713132 0.000000 0
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0.7500 0.2500 0.5000 11.627485 4.027879 6.338047 0
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0.9167 0.3333 0.5000 13.952982 5.370505 6.338047 0
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0.7500 0.5000 0.0000 9.301988 8.055758 0.000000 0
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0.8333 0.6667 0.0000 9.301988 10.741010 0.000000 0
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0.7500 0.5000 0.5000 9.301988 8.055758 6.338047 0
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0.9167 0.5833 0.5000 11.627485 9.398384 6.338047 0
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0.7500 0.7500 0.0000 6.976491 12.083637 0.000000 0
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0.8333 0.9167 0.0000 6.976491 14.768889 0.000000 0
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0.7500 0.7500 0.5000 6.976491 12.083637 6.338047 0
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0.9167 0.8333 0.5000 9.301988 13.426263 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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18.60397583 0 0
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-9.301987917 16.11151568 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) = 3799.51019
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Reciprocal vectors without 2*pi.
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g_1 = 0.05375195114 0.03103370346 -0
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g_2 = 0 0.06206740692 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 = 346.1079168 -173.0539584 0
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h_2 = -173.0539584 346.1079168 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 = 0.1520851954 0.07604259768 0
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h_2 = 0.07604259768 0.1520851954 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 = 6.338046963; kc = 2.366659649
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WignerSeitzRadius = 6.338046963
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SimulationCellRadius = 6.338046963
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.366659649
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Simulation cell radius = 6.338046963
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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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18.60397583 0 0
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-9.301987917 16.11151568 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) = 3799.51019
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Reciprocal vectors without 2*pi.
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g_1 = 0.05375195114 0.03103370346 -0
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g_2 = 0 0.06206740692 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 = 346.1079168 -173.0539584 0
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h_2 = -173.0539584 346.1079168 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 = 0.1520851954 0.07604259768 0
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h_2 = 0.07604259768 0.1520851954 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 = 6.338046963; kc = 2.366659649
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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 = 6.338046963; kc = 2.366659649
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WignerSeitzRadius = 6.338046963
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SimulationCellRadius = 6.338046963
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.366659649
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[ 4 0 0
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0 4 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 128 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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[ 18.603976 0.000000 0.000000
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-9.301988 16.111516 0.000000
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0.000000 0.000000 12.676094 ]
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bands=16, elecs=256, 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 2.627159618
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TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.007161468006
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Super twist #0: [ 0.00000 0.00000 0.00000 ]
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Using k-points: 0 24 48 72 576 600 624 648 1152 1176 1200 1224 1728 1752 1776 1800
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Super twist #1: [ 0.00000 0.00000 -0.25000 ]
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Using k-points: 1 25 49 73 577 601 625 649 1153 1177 1201 1225 1729 1753 1777 1801
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Super twist #2: [ 0.00000 0.00000 0.50000 ]
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Using k-points: 2 26 50 74 578 602 626 650 1154 1178 1202 1226 1730 1754 1778 1802
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Super twist #3: [ 0.00000 0.00000 0.25000 ]
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Using k-points: 3 27 51 75 579 603 627 651 1155 1179 1203 1227 1731 1755 1779 1803
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Super twist #4: [ 0.00000 -0.16667 0.00000 ]
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Using k-points: 4 28 52 76 580 604 628 652 1156 1180 1204 1228 1732 1756 1780 1804
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Super twist #5: [ 0.00000 -0.16667 -0.25000 ]
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Using k-points: 5 29 53 77 581 605 629 653 1157 1181 1205 1229 1733 1757 1781 1805
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Super twist #6: [ 0.00000 -0.16667 0.50000 ]
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Using k-points: 6 30 54 78 582 606 630 654 1158 1182 1206 1230 1734 1758 1782 1806
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Super twist #7: [ 0.00000 -0.16667 0.25000 ]
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Using k-points: 7 31 55 79 583 607 631 655 1159 1183 1207 1231 1735 1759 1783 1807
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Super twist #8: [ 0.00000 -0.33333 0.00000 ]
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Using k-points: 8 32 56 80 584 608 632 656 1160 1184 1208 1232 1736 1760 1784 1808
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Super twist #9: [ 0.00000 -0.33333 -0.25000 ]
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Using k-points: 9 33 57 81 585 609 633 657 1161 1185 1209 1233 1737 1761 1785 1809
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Super twist #10: [ 0.00000 -0.33333 0.50000 ]
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Using k-points: 10 34 58 82 586 610 634 658 1162 1186 1210 1234 1738 1762 1786 1810
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Super twist #11: [ 0.00000 -0.33333 0.25000 ]
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Using k-points: 11 35 59 83 587 611 635 659 1163 1187 1211 1235 1739 1763 1787 1811
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Super twist #12: [ 0.00000 0.50000 0.00000 ]
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Using k-points: 12 36 60 84 588 612 636 660 1164 1188 1212 1236 1740 1764 1788 1812
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Super twist #13: [ 0.00000 0.50000 -0.25000 ]
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Using k-points: 13 37 61 85 589 613 637 661 1165 1189 1213 1237 1741 1765 1789 1813
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Super twist #14: [ 0.00000 0.50000 0.50000 ]
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Using k-points: 14 38 62 86 590 614 638 662 1166 1190 1214 1238 1742 1766 1790 1814
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Super twist #15: [ 0.00000 0.50000 0.25000 ]
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Using k-points: 15 39 63 87 591 615 639 663 1167 1191 1215 1239 1743 1767 1791 1815
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Super twist #16: [ 0.00000 0.33333 0.00000 ]
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Using k-points: 16 40 64 88 592 616 640 664 1168 1192 1216 1240 1744 1768 1792 1816
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Super twist #17: [ 0.00000 0.33333 -0.25000 ]
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Using k-points: 17 41 65 89 593 617 641 665 1169 1193 1217 1241 1745 1769 1793 1817
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Super twist #18: [ 0.00000 0.33333 0.50000 ]
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Using k-points: 18 42 66 90 594 618 642 666 1170 1194 1218 1242 1746 1770 1794 1818
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Super twist #19: [ 0.00000 0.33333 0.25000 ]
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Using k-points: 19 43 67 91 595 619 643 667 1171 1195 1219 1243 1747 1771 1795 1819
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Super twist #20: [ 0.00000 0.16667 0.00000 ]
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Using k-points: 20 44 68 92 596 620 644 668 1172 1196 1220 1244 1748 1772 1796 1820
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Super twist #21: [ 0.00000 0.16667 -0.25000 ]
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Using k-points: 21 45 69 93 597 621 645 669 1173 1197 1221 1245 1749 1773 1797 1821
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Super twist #22: [ 0.00000 0.16667 0.50000 ]
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Using k-points: 22 46 70 94 598 622 646 670 1174 1198 1222 1246 1750 1774 1798 1822
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Super twist #23: [ 0.00000 0.16667 0.25000 ]
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Using k-points: 23 47 71 95 599 623 647 671 1175 1199 1223 1247 1751 1775 1799 1823
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Super twist #24: [ -0.16667 -0.00000 0.00000 ]
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Using k-points: 96 120 144 168 672 696 720 744 1248 1272 1296 1320 1824 1848 1872 1896
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Super twist #25: [ -0.16667 -0.00000 -0.25000 ]
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Using k-points: 97 121 145 169 673 697 721 745 1249 1273 1297 1321 1825 1849 1873 1897
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Super twist #26: [ -0.16667 -0.00000 0.50000 ]
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Using k-points: 98 122 146 170 674 698 722 746 1250 1274 1298 1322 1826 1850 1874 1898
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Super twist #27: [ -0.16667 -0.00000 0.25000 ]
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Using k-points: 99 123 147 171 675 699 723 747 1251 1275 1299 1323 1827 1851 1875 1899
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Super twist #28: [ -0.16667 -0.16667 0.00000 ]
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Using k-points: 100 124 148 172 676 700 724 748 1252 1276 1300 1324 1828 1852 1876 1900
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Super twist #29: [ -0.16667 -0.16667 -0.25000 ]
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Using k-points: 101 125 149 173 677 701 725 749 1253 1277 1301 1325 1829 1853 1877 1901
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Super twist #30: [ -0.16667 -0.16667 0.50000 ]
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Using k-points: 102 126 150 174 678 702 726 750 1254 1278 1302 1326 1830 1854 1878 1902
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Super twist #31: [ -0.16667 -0.16667 0.25000 ]
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Using k-points: 103 127 151 175 679 703 727 751 1255 1279 1303 1327 1831 1855 1879 1903
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Super twist #32: [ -0.16667 -0.33333 0.00000 ]
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Using k-points: 104 128 152 176 680 704 728 752 1256 1280 1304 1328 1832 1856 1880 1904
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Super twist #33: [ -0.16667 -0.33333 -0.25000 ]
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Using k-points: 105 129 153 177 681 705 729 753 1257 1281 1305 1329 1833 1857 1881 1905
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Super twist #34: [ -0.16667 -0.33333 0.50000 ]
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Using k-points: 106 130 154 178 682 706 730 754 1258 1282 1306 1330 1834 1858 1882 1906
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Super twist #35: [ -0.16667 -0.33333 0.25000 ]
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Using k-points: 107 131 155 179 683 707 731 755 1259 1283 1307 1331 1835 1859 1883 1907
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Super twist #36: [ -0.16667 0.50000 0.00000 ]
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Using k-points: 108 132 156 180 684 708 732 756 1260 1284 1308 1332 1836 1860 1884 1908
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Super twist #37: [ -0.16667 0.50000 -0.25000 ]
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Using k-points: 109 133 157 181 685 709 733 757 1261 1285 1309 1333 1837 1861 1885 1909
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Super twist #38: [ -0.16667 0.50000 0.50000 ]
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Using k-points: 110 134 158 182 686 710 734 758 1262 1286 1310 1334 1838 1862 1886 1910
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Super twist #39: [ -0.16667 0.50000 0.25000 ]
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Using k-points: 111 135 159 183 687 711 735 759 1263 1287 1311 1335 1839 1863 1887 1911
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Super twist #40: [ -0.16667 0.33333 0.00000 ]
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Using k-points: 112 136 160 184 688 712 736 760 1264 1288 1312 1336 1840 1864 1888 1912
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Super twist #41: [ -0.16667 0.33333 -0.25000 ]
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Using k-points: 113 137 161 185 689 713 737 761 1265 1289 1313 1337 1841 1865 1889 1913
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Super twist #42: [ -0.16667 0.33333 0.50000 ]
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Using k-points: 114 138 162 186 690 714 738 762 1266 1290 1314 1338 1842 1866 1890 1914
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Super twist #43: [ -0.16667 0.33333 0.25000 ]
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Using k-points: 115 139 163 187 691 715 739 763 1267 1291 1315 1339 1843 1867 1891 1915
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Super twist #44: [ -0.16667 0.16667 0.00000 ]
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Using k-points: 116 140 164 188 692 716 740 764 1268 1292 1316 1340 1844 1868 1892 1916
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Super twist #45: [ -0.16667 0.16667 -0.25000 ]
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Using k-points: 117 141 165 189 693 717 741 765 1269 1293 1317 1341 1845 1869 1893 1917
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Super twist #46: [ -0.16667 0.16667 0.50000 ]
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Using k-points: 118 142 166 190 694 718 742 766 1270 1294 1318 1342 1846 1870 1894 1918
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Super twist #47: [ -0.16667 0.16667 0.25000 ]
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Using k-points: 119 143 167 191 695 719 743 767 1271 1295 1319 1343 1847 1871 1895 1919
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Super twist #48: [ -0.33333 -0.00000 0.00000 ]
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Using k-points: 192 216 240 264 768 792 816 840 1344 1368 1392 1416 1920 1944 1968 1992
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Super twist #49: [ -0.33333 -0.00000 -0.25000 ]
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Using k-points: 193 217 241 265 769 793 817 841 1345 1369 1393 1417 1921 1945 1969 1993
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Super twist #50: [ -0.33333 -0.00000 0.50000 ]
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Using k-points: 194 218 242 266 770 794 818 842 1346 1370 1394 1418 1922 1946 1970 1994
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Super twist #51: [ -0.33333 -0.00000 0.25000 ]
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Using k-points: 195 219 243 267 771 795 819 843 1347 1371 1395 1419 1923 1947 1971 1995
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Super twist #52: [ -0.33333 -0.16667 0.00000 ]
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Using k-points: 196 220 244 268 772 796 820 844 1348 1372 1396 1420 1924 1948 1972 1996
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Super twist #53: [ -0.33333 -0.16667 -0.25000 ]
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Using k-points: 197 221 245 269 773 797 821 845 1349 1373 1397 1421 1925 1949 1973 1997
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Super twist #54: [ -0.33333 -0.16667 0.50000 ]
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Using k-points: 198 222 246 270 774 798 822 846 1350 1374 1398 1422 1926 1950 1974 1998
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Super twist #55: [ -0.33333 -0.16667 0.25000 ]
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Using k-points: 199 223 247 271 775 799 823 847 1351 1375 1399 1423 1927 1951 1975 1999
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Super twist #56: [ -0.33333 -0.33333 0.00000 ]
|
|
Using k-points: 200 224 248 272 776 800 824 848 1352 1376 1400 1424 1928 1952 1976 2000
|
|
Super twist #57: [ -0.33333 -0.33333 -0.25000 ]
|
|
Using k-points: 201 225 249 273 777 801 825 849 1353 1377 1401 1425 1929 1953 1977 2001
|
|
Super twist #58: [ -0.33333 -0.33333 0.50000 ]
|
|
Using k-points: 202 226 250 274 778 802 826 850 1354 1378 1402 1426 1930 1954 1978 2002
|
|
Super twist #59: [ -0.33333 -0.33333 0.25000 ]
|
|
Using k-points: 203 227 251 275 779 803 827 851 1355 1379 1403 1427 1931 1955 1979 2003
|
|
Super twist #60: [ -0.33333 0.50000 0.00000 ]
|
|
Using k-points: 204 228 252 276 780 804 828 852 1356 1380 1404 1428 1932 1956 1980 2004
|
|
Super twist #61: [ -0.33333 0.50000 -0.25000 ]
|
|
Using k-points: 205 229 253 277 781 805 829 853 1357 1381 1405 1429 1933 1957 1981 2005
|
|
Super twist #62: [ -0.33333 0.50000 0.50000 ]
|
|
Using k-points: 206 230 254 278 782 806 830 854 1358 1382 1406 1430 1934 1958 1982 2006
|
|
Super twist #63: [ -0.33333 0.50000 0.25000 ]
|
|
Using k-points: 207 231 255 279 783 807 831 855 1359 1383 1407 1431 1935 1959 1983 2007
|
|
Super twist #64: [ -0.33333 0.33333 0.00000 ]
|
|
Using k-points: 208 232 256 280 784 808 832 856 1360 1384 1408 1432 1936 1960 1984 2008
|
|
Super twist #65: [ -0.33333 0.33333 -0.25000 ]
|
|
Using k-points: 209 233 257 281 785 809 833 857 1361 1385 1409 1433 1937 1961 1985 2009
|
|
Super twist #66: [ -0.33333 0.33333 0.50000 ]
|
|
Using k-points: 210 234 258 282 786 810 834 858 1362 1386 1410 1434 1938 1962 1986 2010
|
|
Super twist #67: [ -0.33333 0.33333 0.25000 ]
|
|
Using k-points: 211 235 259 283 787 811 835 859 1363 1387 1411 1435 1939 1963 1987 2011
|
|
Super twist #68: [ -0.33333 0.16667 0.00000 ]
|
|
Using k-points: 212 236 260 284 788 812 836 860 1364 1388 1412 1436 1940 1964 1988 2012
|
|
Super twist #69: [ -0.33333 0.16667 -0.25000 ]
|
|
Using k-points: 213 237 261 285 789 813 837 861 1365 1389 1413 1437 1941 1965 1989 2013
|
|
Super twist #70: [ -0.33333 0.16667 0.50000 ]
|
|
Using k-points: 214 238 262 286 790 814 838 862 1366 1390 1414 1438 1942 1966 1990 2014
|
|
Super twist #71: [ -0.33333 0.16667 0.25000 ]
|
|
Using k-points: 215 239 263 287 791 815 839 863 1367 1391 1415 1439 1943 1967 1991 2015
|
|
Super twist #72: [ 0.50000 -0.00000 0.00000 ]
|
|
Using k-points: 288 312 336 360 864 888 912 936 1440 1464 1488 1512 2016 2040 2064 2088
|
|
Super twist #73: [ 0.50000 -0.00000 -0.25000 ]
|
|
Using k-points: 289 313 337 361 865 889 913 937 1441 1465 1489 1513 2017 2041 2065 2089
|
|
Super twist #74: [ 0.50000 -0.00000 0.50000 ]
|
|
Using k-points: 290 314 338 362 866 890 914 938 1442 1466 1490 1514 2018 2042 2066 2090
|
|
Super twist #75: [ 0.50000 -0.00000 0.25000 ]
|
|
Using k-points: 291 315 339 363 867 891 915 939 1443 1467 1491 1515 2019 2043 2067 2091
|
|
Super twist #76: [ 0.50000 -0.16667 0.00000 ]
|
|
Using k-points: 292 316 340 364 868 892 916 940 1444 1468 1492 1516 2020 2044 2068 2092
|
|
Super twist #77: [ 0.50000 -0.16667 -0.25000 ]
|
|
Using k-points: 293 317 341 365 869 893 917 941 1445 1469 1493 1517 2021 2045 2069 2093
|
|
Super twist #78: [ 0.50000 -0.16667 0.50000 ]
|
|
Using k-points: 294 318 342 366 870 894 918 942 1446 1470 1494 1518 2022 2046 2070 2094
|
|
Super twist #79: [ 0.50000 -0.16667 0.25000 ]
|
|
Using k-points: 295 319 343 367 871 895 919 943 1447 1471 1495 1519 2023 2047 2071 2095
|
|
Super twist #80: [ 0.50000 -0.33333 0.00000 ]
|
|
Using k-points: 296 320 344 368 872 896 920 944 1448 1472 1496 1520 2024 2048 2072 2096
|
|
Super twist #81: [ 0.50000 -0.33333 -0.25000 ]
|
|
Using k-points: 297 321 345 369 873 897 921 945 1449 1473 1497 1521 2025 2049 2073 2097
|
|
Super twist #82: [ 0.50000 -0.33333 0.50000 ]
|
|
Using k-points: 298 322 346 370 874 898 922 946 1450 1474 1498 1522 2026 2050 2074 2098
|
|
Super twist #83: [ 0.50000 -0.33333 0.25000 ]
|
|
Using k-points: 299 323 347 371 875 899 923 947 1451 1475 1499 1523 2027 2051 2075 2099
|
|
Super twist #84: [ 0.50000 0.50000 0.00000 ]
|
|
Using k-points: 300 324 348 372 876 900 924 948 1452 1476 1500 1524 2028 2052 2076 2100
|
|
Super twist #85: [ 0.50000 0.50000 -0.25000 ]
|
|
Using k-points: 301 325 349 373 877 901 925 949 1453 1477 1501 1525 2029 2053 2077 2101
|
|
Super twist #86: [ 0.50000 0.50000 0.50000 ]
|
|
Using k-points: 302 326 350 374 878 902 926 950 1454 1478 1502 1526 2030 2054 2078 2102
|
|
Super twist #87: [ 0.50000 0.50000 0.25000 ]
|
|
Using k-points: 303 327 351 375 879 903 927 951 1455 1479 1503 1527 2031 2055 2079 2103
|
|
Super twist #88: [ 0.50000 0.33333 0.00000 ]
|
|
Using k-points: 304 328 352 376 880 904 928 952 1456 1480 1504 1528 2032 2056 2080 2104
|
|
Super twist #89: [ 0.50000 0.33333 -0.25000 ]
|
|
Using k-points: 305 329 353 377 881 905 929 953 1457 1481 1505 1529 2033 2057 2081 2105
|
|
Super twist #90: [ 0.50000 0.33333 0.50000 ]
|
|
Using k-points: 306 330 354 378 882 906 930 954 1458 1482 1506 1530 2034 2058 2082 2106
|
|
Super twist #91: [ 0.50000 0.33333 0.25000 ]
|
|
Using k-points: 307 331 355 379 883 907 931 955 1459 1483 1507 1531 2035 2059 2083 2107
|
|
Super twist #92: [ 0.50000 0.16667 0.00000 ]
|
|
Using k-points: 308 332 356 380 884 908 932 956 1460 1484 1508 1532 2036 2060 2084 2108
|
|
Super twist #93: [ 0.50000 0.16667 -0.25000 ]
|
|
Using k-points: 309 333 357 381 885 909 933 957 1461 1485 1509 1533 2037 2061 2085 2109
|
|
Super twist #94: [ 0.50000 0.16667 0.50000 ]
|
|
Using k-points: 310 334 358 382 886 910 934 958 1462 1486 1510 1534 2038 2062 2086 2110
|
|
Super twist #95: [ 0.50000 0.16667 0.25000 ]
|
|
Using k-points: 311 335 359 383 887 911 935 959 1463 1487 1511 1535 2039 2063 2087 2111
|
|
Super twist #96: [ 0.33333 0.00000 0.00000 ]
|
|
Using k-points: 384 408 432 456 960 984 1008 1032 1536 1560 1584 1608 2112 2136 2160 2184
|
|
Super twist #97: [ 0.33333 0.00000 -0.25000 ]
|
|
Using k-points: 385 409 433 457 961 985 1009 1033 1537 1561 1585 1609 2113 2137 2161 2185
|
|
Super twist #98: [ 0.33333 0.00000 0.50000 ]
|
|
Using k-points: 386 410 434 458 962 986 1010 1034 1538 1562 1586 1610 2114 2138 2162 2186
|
|
Super twist #99: [ 0.33333 0.00000 0.25000 ]
|
|
Using k-points: 387 411 435 459 963 987 1011 1035 1539 1563 1587 1611 2115 2139 2163 2187
|
|
Super twist #100: [ 0.33333 -0.16667 0.00000 ]
|
|
Using k-points: 388 412 436 460 964 988 1012 1036 1540 1564 1588 1612 2116 2140 2164 2188
|
|
Super twist #101: [ 0.33333 -0.16667 -0.25000 ]
|
|
Using k-points: 389 413 437 461 965 989 1013 1037 1541 1565 1589 1613 2117 2141 2165 2189
|
|
Super twist #102: [ 0.33333 -0.16667 0.50000 ]
|
|
Using k-points: 390 414 438 462 966 990 1014 1038 1542 1566 1590 1614 2118 2142 2166 2190
|
|
Super twist #103: [ 0.33333 -0.16667 0.25000 ]
|
|
Using k-points: 391 415 439 463 967 991 1015 1039 1543 1567 1591 1615 2119 2143 2167 2191
|
|
Super twist #104: [ 0.33333 -0.33333 0.00000 ]
|
|
Using k-points: 392 416 440 464 968 992 1016 1040 1544 1568 1592 1616 2120 2144 2168 2192
|
|
Super twist #105: [ 0.33333 -0.33333 -0.25000 ]
|
|
Using k-points: 393 417 441 465 969 993 1017 1041 1545 1569 1593 1617 2121 2145 2169 2193
|
|
Super twist #106: [ 0.33333 -0.33333 0.50000 ]
|
|
Using k-points: 394 418 442 466 970 994 1018 1042 1546 1570 1594 1618 2122 2146 2170 2194
|
|
Super twist #107: [ 0.33333 -0.33333 0.25000 ]
|
|
Using k-points: 395 419 443 467 971 995 1019 1043 1547 1571 1595 1619 2123 2147 2171 2195
|
|
Super twist #108: [ 0.33333 0.50000 0.00000 ]
|
|
Using k-points: 396 420 444 468 972 996 1020 1044 1548 1572 1596 1620 2124 2148 2172 2196
|
|
Super twist #109: [ 0.33333 0.50000 -0.25000 ]
|
|
Using k-points: 397 421 445 469 973 997 1021 1045 1549 1573 1597 1621 2125 2149 2173 2197
|
|
Super twist #110: [ 0.33333 0.50000 0.50000 ]
|
|
Using k-points: 398 422 446 470 974 998 1022 1046 1550 1574 1598 1622 2126 2150 2174 2198
|
|
Super twist #111: [ 0.33333 0.50000 0.25000 ]
|
|
Using k-points: 399 423 447 471 975 999 1023 1047 1551 1575 1599 1623 2127 2151 2175 2199
|
|
Super twist #112: [ 0.33333 0.33333 0.00000 ]
|
|
Using k-points: 400 424 448 472 976 1000 1024 1048 1552 1576 1600 1624 2128 2152 2176 2200
|
|
Super twist #113: [ 0.33333 0.33333 -0.25000 ]
|
|
Using k-points: 401 425 449 473 977 1001 1025 1049 1553 1577 1601 1625 2129 2153 2177 2201
|
|
Super twist #114: [ 0.33333 0.33333 0.50000 ]
|
|
Using k-points: 402 426 450 474 978 1002 1026 1050 1554 1578 1602 1626 2130 2154 2178 2202
|
|
Super twist #115: [ 0.33333 0.33333 0.25000 ]
|
|
Using k-points: 403 427 451 475 979 1003 1027 1051 1555 1579 1603 1627 2131 2155 2179 2203
|
|
Super twist #116: [ 0.33333 0.16667 0.00000 ]
|
|
Using k-points: 404 428 452 476 980 1004 1028 1052 1556 1580 1604 1628 2132 2156 2180 2204
|
|
Super twist #117: [ 0.33333 0.16667 -0.25000 ]
|
|
Using k-points: 405 429 453 477 981 1005 1029 1053 1557 1581 1605 1629 2133 2157 2181 2205
|
|
Super twist #118: [ 0.33333 0.16667 0.50000 ]
|
|
Using k-points: 406 430 454 478 982 1006 1030 1054 1558 1582 1606 1630 2134 2158 2182 2206
|
|
Super twist #119: [ 0.33333 0.16667 0.25000 ]
|
|
Using k-points: 407 431 455 479 983 1007 1031 1055 1559 1583 1607 1631 2135 2159 2183 2207
|
|
Super twist #120: [ 0.16667 -0.00000 0.00000 ]
|
|
Using k-points: 480 504 528 552 1056 1080 1104 1128 1632 1656 1680 1704 2208 2232 2256 2280
|
|
Super twist #121: [ 0.16667 -0.00000 -0.25000 ]
|
|
Using k-points: 481 505 529 553 1057 1081 1105 1129 1633 1657 1681 1705 2209 2233 2257 2281
|
|
Super twist #122: [ 0.16667 -0.00000 0.50000 ]
|
|
Using k-points: 482 506 530 554 1058 1082 1106 1130 1634 1658 1682 1706 2210 2234 2258 2282
|
|
Super twist #123: [ 0.16667 -0.00000 0.25000 ]
|
|
Using k-points: 483 507 531 555 1059 1083 1107 1131 1635 1659 1683 1707 2211 2235 2259 2283
|
|
Super twist #124: [ 0.16667 -0.16667 0.00000 ]
|
|
Using k-points: 484 508 532 556 1060 1084 1108 1132 1636 1660 1684 1708 2212 2236 2260 2284
|
|
Super twist #125: [ 0.16667 -0.16667 -0.25000 ]
|
|
Using k-points: 485 509 533 557 1061 1085 1109 1133 1637 1661 1685 1709 2213 2237 2261 2285
|
|
Super twist #126: [ 0.16667 -0.16667 0.50000 ]
|
|
Using k-points: 486 510 534 558 1062 1086 1110 1134 1638 1662 1686 1710 2214 2238 2262 2286
|
|
Super twist #127: [ 0.16667 -0.16667 0.25000 ]
|
|
Using k-points: 487 511 535 559 1063 1087 1111 1135 1639 1663 1687 1711 2215 2239Found 144 distinct supercell twists.
|
|
2263 2287
|
|
Super twist #128: [ 0.16667 -0.33333 0.00000 ]
|
|
Using k-points: 488 512 536 560 1064 1088 1112 1136 1640 1664 1688 1712 2216 2240 2264 2288
|
|
Super twist #129: [ 0.16667 -0.33333 -0.25000 ]
|
|
Using k-points: 489 513 537 561 1065 1089 1113 1137 1641 1665 1689 1713 2217 2241 2265 2289
|
|
Super twist #130: [ 0.16667 -0.33333 0.50000 ]
|
|
Using k-points: 490 514 538 562 1066 1090 1114 1138 1642 1666 1690 1714 2218 2242 2266 2290
|
|
Super twist #131: [ 0.16667 -0.33333 0.25000 ]
|
|
Using k-points: 491 515 539 563 1067 1091 1115 1139 1643 1667 1691 1715 2219 2243 2267 2291
|
|
Super twist #132: [ 0.16667 0.50000 0.00000 ]
|
|
Using k-points: 492 516 540 564 1068 1092 1116 1140 1644 1668 1692 1716 2220 2244 2268 2292
|
|
Super twist #133: [ 0.16667 0.50000 -0.25000 ]
|
|
Using k-points: 493 517 541 565 1069 1093 1117 1141 1645 1669 1693 1717 2221 2245 2269 2293
|
|
Super twist #134: [ 0.16667 0.50000 0.50000 ]
|
|
Using k-points: 494 518 542 566 1070 1094 1118 1142 1646 1670 1694 1718 2222 2246 2270 2294
|
|
Super twist #135: [ 0.16667 0.50000 0.25000 ]
|
|
Using k-points: 495 519 543 567 1071 1095 1119 1143 1647 1671 1695 1719 2223 2247 2271 2295
|
|
Super twist #136: [ 0.16667 0.33333 0.00000 ]
|
|
Using k-points: 496 520 544 568 1072 1096 1120 1144 1648 1672 1696 1720 2224 2248 2272 2296
|
|
Super twist #137: [ 0.16667 0.33333 -0.25000 ]
|
|
Using k-points: 497 521 545 569 1073 1097 1121 1145 1649 1673 1697 1721 2225 2249 2273 2297
|
|
Super twist #138: [ 0.16667 0.33333 0.50000 ]
|
|
Using k-points: 498 522 546 570 1074 1098 1122 1146 1650 1674 1698 1722 2226 2250 2274 2298
|
|
Super twist #139: [ 0.16667 0.33333 0.25000 ]
|
|
Using k-points: 499 523 547 571 1075 1099 1123 1147 1651 1675 1699 1723 2227 2251 2275 2299
|
|
Super twist #140: [ 0.16667 0.16667 0.00000 ]
|
|
Using k-points: 500 524 548 572 1076 1100 1124 1148 1652 1676 1700 1724 2228 2252 2276 2300
|
|
Super twist #141: [ 0.16667 0.16667 -0.25000 ]
|
|
Using k-points: 501 525 549 573 1077 1101 1125 1149 1653 1677 1701 1725 2229 2253 2277 2301
|
|
Super twist #142: [ 0.16667 0.16667 0.50000 ]
|
|
Using k-points: 502 526 550 574 1078 1102 1126 1150 1654 1678 1702 1726 2230 2254 2278 2302
|
|
Super twist #143: [ 0.16667 0.16667 0.25000 ]
|
|
Using k-points: 503 527 551 575 1079 1103 1127 1151 1655 1679 1703 1727 2231 2255 2279 2303
|
|
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
|
|
Using 1 copies of twist angle [-0.000, -0.000, -0.000]
|
|
Using 1 copies of twist angle [-0.000, 0.500, -0.000]
|
|
Using 2 copies of twist angle [-0.000, 0.250, -0.000]
|
|
Using 1 copies of twist angle [ 0.500, -0.000, -0.000]
|
|
Using 1 copies of twist angle [ 0.500, 0.500, -0.000]
|
|
Using 2 copies of twist angle [ 0.500, 0.250, -0.000]
|
|
Using 2 copies of twist angle [ 0.250, -0.000, -0.000]
|
|
Using 2 copies of twist angle [ 0.250, -0.250, -0.000]
|
|
Using 2 copies of twist angle [ 0.250, 0.500, -0.000]
|
|
Using 2 copies of twist angle [ 0.250, 0.250, -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
|
|
0.0833333333 0.1666666667 0.0000000000
|
|
0.0000000000 0.0000000000 0.5000000000
|
|
0.1666666667 0.0833333333 0.5000000000
|
|
0.0000000000 0.2500000000 0.0000000000
|
|
0.0833333333 0.4166666667 0.0000000000
|
|
0.0000000000 0.2500000000 0.5000000000
|
|
0.1666666667 0.3333333333 0.5000000000
|
|
0.0000000000 0.5000000000 0.0000000000
|
|
0.0833333333 0.6666666667 0.0000000000
|
|
0.0000000000 0.5000000000 0.5000000000
|
|
0.1666666667 0.5833333333 0.5000000000
|
|
0.0000000000 0.7500000000 0.0000000000
|
|
0.0833333333 0.9166666667 0.0000000000
|
|
0.0000000000 0.7500000000 0.5000000000
|
|
0.1666666667 0.8333333333 0.5000000000
|
|
0.2500000000 0.0000000000 0.0000000000
|
|
0.3333333333 0.1666666667 0.0000000000
|
|
0.2500000000 0.0000000000 0.5000000000
|
|
0.4166666667 0.0833333333 0.5000000000
|
|
0.2500000000 0.2500000000 0.0000000000
|
|
0.3333333333 0.4166666667 0.0000000000
|
|
0.2500000000 0.2500000000 0.5000000000
|
|
0.4166666667 0.3333333333 0.5000000000
|
|
0.2500000000 0.5000000000 0.0000000000
|
|
0.3333333333 0.6666666667 0.0000000000
|
|
0.2500000000 0.5000000000 0.5000000000
|
|
0.4166666667 0.5833333333 0.5000000000
|
|
0.2500000000 0.7500000000 0.0000000000
|
|
0.3333333333 0.9166666667 0.0000000000
|
|
0.2500000000 0.7500000000 0.5000000000
|
|
0.4166666667 0.8333333333 0.5000000000
|
|
0.5000000000 0.0000000000 0.0000000000
|
|
0.5833333333 0.1666666667 0.0000000000
|
|
0.5000000000 0.0000000000 0.5000000000
|
|
0.6666666667 0.0833333333 0.5000000000
|
|
0.5000000000 0.2500000000 0.0000000000
|
|
0.5833333333 0.4166666667 0.0000000000
|
|
0.5000000000 0.2500000000 0.5000000000
|
|
0.6666666667 0.3333333333 0.5000000000
|
|
0.5000000000 0.5000000000 0.0000000000
|
|
0.5833333333 0.6666666667 0.0000000000
|
|
0.5000000000 0.5000000000 0.5000000000
|
|
0.6666666667 0.5833333333 0.5000000000
|
|
0.5000000000 0.7500000000 0.0000000000
|
|
0.5833333333 0.9166666667 0.0000000000
|
|
0.5000000000 0.7500000000 0.5000000000
|
|
0.6666666667 0.8333333333 0.5000000000
|
|
0.7500000000 0.0000000000 0.0000000000
|
|
0.8333333333 0.1666666667 0.0000000000
|
|
0.7500000000 0.0000000000 0.5000000000
|
|
0.9166666667 0.0833333333 0.5000000000
|
|
0.7500000000 0.2500000000 0.0000000000
|
|
0.8333333333 0.4166666667 0.0000000000
|
|
0.7500000000 0.2500000000 0.5000000000
|
|
0.9166666667 0.3333333333 0.5000000000
|
|
0.7500000000 0.5000000000 0.0000000000
|
|
0.8333333333 0.6666666667 0.0000000000
|
|
0.7500000000 0.5000000000 0.5000000000
|
|
0.9166666667 0.5833333333 0.5000000000
|
|
0.7500000000 0.7500000000 0.0000000000
|
|
0.8333333333 0.9166666667 0.0000000000
|
|
0.7500000000 0.7500000000 0.5000000000
|
|
0.9166666667 0.8333333333 0.5000000000
|
|
Sorting the bands now:
|
|
We will read 80 distinct orbitals.
|
|
There are 0 core states and 80 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= 72 bi= 0 energy=-0.41037 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 0 energy=-0.41037 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 0 energy=-0.41037 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti= 72 bi= 1 energy=-0.39964 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 1 energy=-0.39964 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 1 energy=-0.39964 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti=1224 bi= 0 energy=-0.30643 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 0 energy=-0.30643 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 0 energy=-0.30643 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 1 energy=-0.29780 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 1 energy=-0.29780 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 1 energy=-0.29780 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 0 energy=-0.26724 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 0 energy=-0.26724 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 0 energy=-0.26724 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 1 energy=-0.26293 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 1 energy=-0.26293 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 1 energy=-0.26293 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 2 energy=-0.23460 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 2 energy=-0.23460 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 2 energy=-0.23460 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 3 energy=-0.23132 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 3 energy=-0.23132 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 3 energy=-0.23132 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 2 energy=-0.13150 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 2 energy=-0.13150 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 2 energy=-0.13150 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 3 energy=-0.12861 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 3 energy=-0.12861 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 3 energy=-0.12861 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 4 energy=-0.07885 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 4 energy=-0.07885 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 4 energy=-0.07885 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 5 energy=-0.07664 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 5 energy=-0.07664 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 5 energy=-0.07664 k=( 0.3377, 0.5850, 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= 72 bi= 2 energy=-0.02012 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 2 energy=-0.02012 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 2 energy=-0.02012 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti= 72 bi= 3 energy=-0.01630 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 3 energy=-0.01630 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 3 energy=-0.01630 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti= 72 bi= 4 energy= 0.00034 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 4 energy= 0.00034 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 4 energy= 0.00034 k=( 0.3377, -0.1950, -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= 48 bi= 4 energy= 0.01647 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 4 energy= 0.01647 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 4 energy= 0.01647 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 5 energy= 0.01862 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 5 energy= 0.01862 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 5 energy= 0.01862 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 72 bi= 5 energy= 0.06742 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 5 energy= 0.06742 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 5 energy= 0.06742 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti= 72 bi= 6 energy= 0.06932 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 6 energy= 0.06932 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 6 energy= 0.06932 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti= 72 bi= 7 energy= 0.07194 k=( 0.0000, 0.3900, 0.0000) rank=0
|
|
Valence state: ti=1728 bi= 7 energy= 0.07194 k=( 0.3377, 0.1950, -0.0000) rank=0
|
|
Valence state: ti=1752 bi= 7 energy= 0.07194 k=( 0.3377, -0.1950, -0.0000) rank=0
|
|
Valence state: ti=1224 bi= 6 energy= 0.12424 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 6 energy= 0.12424 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 6 energy= 0.12424 k=( 0.3377, 0.5850, 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= 48 bi= 6 energy= 0.14983 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 6 energy= 0.14983 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 6 energy= 0.14983 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti= 48 bi= 7 energy= 0.17629 k=( 0.0000, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1152 bi= 7 energy= 0.17629 k=( 0.6755, 0.3900, -0.0000) rank=0
|
|
Valence state: ti=1200 bi= 7 energy= 0.17629 k=( 0.6755, 1.1699, 0.0000) rank=0
|
|
Valence state: ti=1224 bi= 7 energy= 0.18091 k=( 0.6755, 0.7800, 0.0000) rank=0
|
|
Valence state: ti=1776 bi= 7 energy= 0.18091 k=( 0.3377, 0.9750, 0.0000) rank=0
|
|
Valence state: ti=1800 bi= 7 energy= 0.18091 k=( 0.3377, 0.5850, 0.0000) rank=0
|
|
No rotations defined
|
|
READBANDS::PREP = 0.006158589007
|
|
READBANDS::H5 = 0.331531657
|
|
READBANDS::UNPACK = 0.02708810303
|
|
READBANDS::FFT = 0.3708232051
|
|
READBANDS::PHASE = 0.04786182899
|
|
READBANDS::SPLINE = 0.569983497
|
|
READBANDS::SUM = 1.352780428
|
|
TIMER EinsplineSetBuilder::ReadBands 1.360694225
|
|
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::addOneBody(xmlNodePtr)
|
|
|
|
Using BsplineBuilder for one-body jastrow with B-spline functions
|
|
BsplineJastrowBuilder::put(xmlNodePtr)
|
|
BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
|
|
Distance table for AA: source/target = e
|
|
PBC=bulk Orthorhombic=no
|
|
Setting Rmax = 6.33805 Using bounding box/reduced coordinates with
|
|
... ParticleSet::addTable Create Table #0 e_e
|
|
Distance table for AB: source = ion0 target = e
|
|
PBC=bulk Orthorhombic=no
|
|
Setting Rmax = 6.33805 Using bonding box/reduced coordinates
|
|
... ParticleSet::addTable Create Table #1 ion0_e
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
size = 10 parameters
|
|
cusp = 0
|
|
rcut = 6.4
|
|
Parameter Name Value
|
|
ce_0 -0.8269243054 1 1 ON 0
|
|
ce_1 -0.6979354501 1 1 ON 1
|
|
ce_2 -0.5859097154 1 1 ON 2
|
|
ce_3 -0.4357887352 1 1 ON 3
|
|
ce_4 -0.3021893751 1 1 ON 4
|
|
ce_5 -0.2006991622 1 1 ON 5
|
|
ce_6 -0.1254697295 1 1 ON 6
|
|
ce_7 -0.06755847334 1 1 ON 7
|
|
ce_8 -0.02921669005 1 1 ON 8
|
|
ce_9 -0.008280690139 1 1 ON 9
|
|
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.
|
|
Adding function of type 0 for atom 36.
|
|
Adding function of type 0 for atom 37.
|
|
Adding function of type 0 for atom 38.
|
|
Adding function of type 0 for atom 39.
|
|
Adding function of type 0 for atom 40.
|
|
Adding function of type 0 for atom 41.
|
|
Adding function of type 0 for atom 42.
|
|
Adding function of type 0 for atom 43.
|
|
Adding function of type 0 for atom 44.
|
|
Adding function of type 0 for atom 45.
|
|
Adding function of type 0 for atom 46.
|
|
Adding function of type 0 for atom 47.
|
|
Adding function of type 0 for atom 48.
|
|
Adding function of type 0 for atom 49.
|
|
Adding function of type 0 for atom 50.
|
|
Adding function of type 0 for atom 51.
|
|
Adding function of type 0 for atom 52.
|
|
Adding function of type 0 for atom 53.
|
|
Adding function of type 0 for atom 54.
|
|
Adding function of type 0 for atom 55.
|
|
Adding function of type 0 for atom 56.
|
|
Adding function of type 0 for atom 57.
|
|
Adding function of type 0 for atom 58.
|
|
Adding function of type 0 for atom 59.
|
|
Adding function of type 0 for atom 60.
|
|
Adding function of type 0 for atom 61.
|
|
Adding function of type 0 for atom 62.
|
|
Adding function of type 0 for atom 63.
|
|
JastrowBuilder::addTwoBody(xmlNodePtr)
|
|
BsplineJastrowBuilder::put(xmlNodePtr)
|
|
... ParticleSet::addTable Reuse Table #0 e_e
|
|
... ParticleSet::addTable Reuse Table #0 e_e
|
|
BsplineJastrowBuilder adds a functor with cusp = -0.25
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
size = 10 parameters
|
|
cusp = -0.25
|
|
rcut = 6.4
|
|
Parameter Name Value
|
|
uu_0 0.4711034598 1 1 ON 0
|
|
uu_1 0.3477682534 1 1 ON 1
|
|
uu_2 0.2444507503 1 1 ON 2
|
|
uu_3 0.167705049 1 1 ON 3
|
|
uu_4 0.1117919405 1 1 ON 4
|
|
uu_5 0.0732871982 1 1 ON 5
|
|
uu_6 0.04620784578 1 1 ON 6
|
|
uu_7 0.02729812651 1 1 ON 7
|
|
uu_8 0.01452638626 1 1 ON 8
|
|
uu_9 0.006319218188 1 1 ON 9
|
|
BsplineJastrowBuilder adds a functor with cusp = -0.5
|
|
BsplineFunctor::put(xmlNodePtr)
|
|
size = 10 parameters
|
|
cusp = -0.5
|
|
rcut = 6.4
|
|
Parameter Name Value
|
|
ud_0 0.6714508243 1 1 ON 0
|
|
ud_1 0.443347866 1 1 ON 1
|
|
ud_2 0.2901393541 1 1 ON 2
|
|
ud_3 0.1889089821 1 1 ON 3
|
|
ud_4 0.1227261701 1 1 ON 4
|
|
ud_5 0.07930574137 1 1 ON 5
|
|
ud_6 0.04958333177 1 1 ON 6
|
|
ud_7 0.02924651889 1 1 ON 7
|
|
ud_8 0.01515786303 1 1 ON 8
|
|
ud_9 0.006069726798 1 1 ON 9
|
|
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 12.07976777
|
|
finding kc: 2.366659649 , -1
|
|
LRBreakp parameter Kc =2.366659649
|
|
Continuum approximation in k = [12.07976777,946.6638595)
|
|
PBCAA self-interaction term -61.36837909
|
|
PBCAA total constant -203.9505391
|
|
Maximum K shell 61
|
|
Number of k vectors 830
|
|
Fixed Coulomb potential for e
|
|
e-e Madelung Const. =-0.08656053146
|
|
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 = 6.33805 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 -245.4735164
|
|
PBCAA total constant -388.0556764
|
|
Maximum K shell 61
|
|
Number of k vectors 830
|
|
Fixed Coulomb potential for ion0
|
|
e-e Madelung Const. =-0.08656053146
|
|
Vtot =-270.825436
|
|
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 285.1643201
|
|
Maximum K shell 61
|
|
Number of k vectors 830
|
|
CoulombPBCABTemp::add
|
|
Setting a linear grid=[0,6.338046963) number of grid =6339
|
|
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 : 0 128 256
|
|
|
|
256
|
|
|
|
u 0.8007602858 0.588708947 12.26878839
|
|
u 9.06504491 15.47301338 11.84551228
|
|
u -0.5478468634 3.573349165 0.2546397166
|
|
u 0.3493221087 1.682979363 0.1646677
|
|
u 0.1717394156 1.060026718 6.314766358
|
|
u 9.480859921 15.50265369 7.204640831
|
|
u 2.971926571 1.63273119 7.145302187
|
|
u 2.474629861 1.926046765 5.448624112
|
|
u -2.124446086 5.069591542 12.50844426
|
|
u -2.736905272 4.792035592 12.04324256
|
|
u -2.275823656 7.570644567 0.6449007794
|
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombPBCAA potential: e_e
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IonIon CoulombPBCAA potential: ion0_ion0
|
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LocalECP CoulombPBCAB potential source: ion0
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NonLocalECP NonLocalECPotential: ion0
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=========================================================
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Start VMCSingleOMP
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File Root ref.s000 append = no
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=========================================================
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Walker Check Points are dumped every 90 block.
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Walker Samples are dumped every 10 steps.
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timestep = 2
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blocks = 8
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steps = 10
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substeps = 1
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current = 0
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walkers = 0
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Adding 8 walkers to 0 existing sets
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Total number of walkers: 1024
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Total weight: 1024
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Resetting Properties of the walkers 1 x 14
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CloneManager::makeClones makes 8 clones for W/Psi/H.
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Cloning methods for both Psi and H are used
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Initial partition of walkers 0 1 2 3 4 5 6 7 8
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PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
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Samples are dumped in memory every 10 steps
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Total Sample Size =8192
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Sample Size per node=64
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Sample size for thread 0 = 8
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Sample size for thread 1 = 8
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Sample size for thread 2 = 8
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Sample size for thread 3 = 8
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Sample size for thread 4 = 8
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Sample size for thread 5 = 8
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Sample size for thread 6 = 8
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Sample size for thread 7 = 8
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DiracDeterminantBase::buffer 178.4177 374784 0.000476055 0.174236 TIMER
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DiracDeterminantBase::inverse 6.0290 4096 0.001471935 0.005888 TIMER
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DiracDeterminantBase::ratio 160.5371 298474682 0.000000538 0.156775 TIMER
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DiracDeterminantBase::spoval 5111.2576 250761756 0.000020383 4.991463 TIMER
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DiracDeterminantBase::spovgl 2099.7819 23857822 0.000088012 2.050568 TIMER
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DiracDeterminantBase::update 271.9907 7775586 0.000034980 0.265616 TIMER
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EinsplineSetExtended::VGL 2041.0658 23853726 0.000085566 1.993228 TIMER
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EinsplineSetExtended::VGLMatrix 42.6104 4096 0.010402920 0.041612 TIMER
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EinsplineSetExtended::ValueOnly 4957.4820 250761756 0.000019770 4.841291 TIMER
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Hamiltonian::ElecElec 101.8557 93184 0.001093060 0.099468 TIMER
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Hamiltonian::IonIon 0.0603 93184 0.000000647 0.000059 TIMER
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Hamiltonian::Kinetic 0.4147 93184 0.000004450 0.000405 TIMER
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Hamiltonian::LocalECP 60.1762 93184 0.000645778 0.058766 TIMER
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Hamiltonian::NonLocalECP 17494.7881 93184 0.187744550 17.084754 TIMER
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ParticleSet::makeMove 970.3750 23853726 0.000040680 0.947632 TIMER
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ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER
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VMCUpdatePbyP::advance 26248.7883 92160 0.284817581 25.633582 TIMER
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VMCUpdatePbyP::energy 17456.1271 92160 0.189411102 17.046999 TIMER
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VMCUpdatePbyP::movePbyP 4058.0814 92160 0.044033001 3.962970 TIMER
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VMCUpdatePbyP::updateMBO 2224.9161 92160 0.024141885 2.172770 TIMER
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libeinspline 4840.7548 275139770 0.000017594 4.727300 TIMER
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 2
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reference energy = -363.895
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reference variance = 3.5923
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====================================================
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QMC Execution time = 29.9111144 secs
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Creating DMCMP for the qmc driver
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=========================================================
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Start DMCOMP
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File Root ref.s001 append = no
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=========================================================
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Walker Check Points are dumped every 510 block.
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Walker Samples are dumped every 510 steps.
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timestep = 0.02
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blocks = 50
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steps = 10
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substeps = 1
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current = 0
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walkers = 8
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Using the current 8 walkers.
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Total number of walkers: 1024
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Total weight: 1024
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Resetting Properties of the walkers 1 x 14
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EstimatorManager::add replace LocalEnergy estimator.
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DMCOMP::resetUpdateEngines
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Cannot make clones again. Use existing 8 clones
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Creating WalkerController: target number of walkers = 8192
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Using WalkerControlMPI for dynamic population control.
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START ALL OVER
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WalkerControlBase parameters
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maxCopy = 2
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QMC counter = 1
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time step = 0.02
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effective time step = 0.02
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trial energy = -363.8947065
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reference energy = -363.8947065
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Feedback = 1
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reference variance = 3.592301798
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target walkers = 8192
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branch cutoff = 50 75
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Max and mimum walkers per node= 129 13
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QMC Status (BranchMode) = 00001101
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Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64
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Updates by particle-by-particle moves using fast gradient version
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DMC moves are rejected when a node crossing is detected
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SimpleFixedNodeBranch::checkParameters
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Average Energy of a population = -363.932
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Energy Variance = 3.54492
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Fluctuating population
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Persisent walkers are killed after 1 MC sweeps
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BranchInterval = 1
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Steps per block = 10
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Number of blocks = 50
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DMC Engine Initialization = 2.994570293 secs
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Warmup is completed after 100
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TauEff = 0.01969529718
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TauEff/Tau = 0.9847648589
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Etrial = -364.864674
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Running average of energy = -364.8279035
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Variance = 12.68465682
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branch cutoff = 125 187.5
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DMCUpdatePbyP::advance 1266730.4587 512000 2.474082927 1237.041464 TIMER
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DMCUpdatePbyP::energy 793027.4984 4196372 0.188979313 774.440916 TIMER
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DMCUpdatePbyP::movePbyP 225184.8555 4196372 0.053661795 219.907085 TIMER
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DMCUpdatePbyP::updateMBO 133946.3864 5859753 0.022858709 130.807018 TIMER
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DiracDeterminantBase::buffer 8519.0357 16901804 0.000504031 8.319371 TIMER
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DiracDeterminantBase::inverse 138.1950 99932 0.001382890 0.134956 TIMER
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DiracDeterminantBase::ratio 7416.0374 13467985554 0.000000551 7.242224 TIMER
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DiracDeterminantBase::spoval 229632.5938 11311822092 0.000020300 224.250580 TIMER
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DiracDeterminantBase::spovgl 93695.1537 1078148081 0.000086904 91.499173 TIMER
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DiracDeterminantBase::update 34239.6549 1078677215 0.000031742 33.437163 TIMER
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EinsplineSetExtended::VGL 91749.6622 1078031765 0.000085108 89.599279 TIMER
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EinsplineSetExtended::VGLMatrix 1214.0141 116316 0.010437206 1.185561 TIMER
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EinsplineSetExtended::ValueOnly 222722.3846 11311822092 0.000019689 217.502329 TIMER
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Hamiltonian::ElecElec 4616.4599 4204564 0.001097964 4.508262 TIMER
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Hamiltonian::IonIon 2.7454 4204564 0.000000653 0.002681 TIMER
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Hamiltonian::Kinetic 19.2862 4204564 0.000004587 0.018834 TIMER
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Hamiltonian::LocalECP 2737.4512 4204564 0.000651067 2.673292 TIMER
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Hamiltonian::NonLocalECP 787185.9100 4204564 0.187221769 768.736240 TIMER
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ParticleSet::makeMove 44198.2043 1078031765 0.000040999 43.162309 TIMER
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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 7154.4512 63872 0.112012325 6.986769 TIMER
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WalkerControlMPI::loadbalance 902.8646 63872 0.014135530 0.881704 TIMER
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WalkerControlMPI::pre-loadbalance 6251.2648 63872 0.097871755 6.104751 TIMER
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libeinspline 217229.1044 12404742305 0.000017512 212.137797 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 = 0.019695
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trial energy = -364.954
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reference energy = -364.961
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reference variance = 12.6847
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target walkers = 8192
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branch cutoff = 125 187.5
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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 = 1384.828119 secs
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Total Execution time = 1414.746302 secs
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=========================================================
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A new xml input file : ref.s001.cont.xml
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Application 75634 resources: utime ~1287797s, stime ~20654s
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