mirror of https://gitlab.com/QEF/q-e.git
3800 lines
150 KiB
Plaintext
3800 lines
150 KiB
Plaintext
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Program PWSCF v.7.4 starts on 2May2025 at 12:16:32
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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106665 MiB available memory on the printing compute node when the environment starts
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Reading input from nscf.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Atomic positions and unit cell read from directory:
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./si.save/
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 295 295 109 3287 3287 749
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 12
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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./Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( 0 1 -1 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
|
|
|
|
number of k points= 216
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
|
|
k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593
|
|
k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593
|
|
k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593
|
|
k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593
|
|
k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593
|
|
k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593
|
|
k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593
|
|
k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 16) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0092593
|
|
k( 17) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0092593
|
|
k( 18) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0092593
|
|
k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 20) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 21) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 22) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0092593
|
|
k( 23) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0092593
|
|
k( 24) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0092593
|
|
k( 25) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 26) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 27) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0092593
|
|
k( 28) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0092593
|
|
k( 29) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0092593
|
|
k( 30) = ( -0.1666667 1.5000000 -0.1666667), wk = 0.0092593
|
|
k( 31) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 32) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 33) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0092593
|
|
k( 34) = ( 0.3333333 1.3333333 0.3333333), wk = 0.0092593
|
|
k( 35) = ( 0.1666667 1.5000000 0.1666667), wk = 0.0092593
|
|
k( 36) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0092593
|
|
k( 37) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 38) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 39) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 40) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0092593
|
|
k( 41) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0092593
|
|
k( 42) = ( -1.0000000 0.6666667 -0.6666667), wk = 0.0092593
|
|
k( 43) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 44) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 45) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 46) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0092593
|
|
k( 47) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0092593
|
|
k( 48) = ( -0.8333333 0.8333333 -0.5000000), wk = 0.0092593
|
|
k( 49) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 50) = ( -0.0000000 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 51) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 52) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 53) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0092593
|
|
k( 54) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0092593
|
|
k( 55) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 56) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 57) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 58) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 59) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0092593
|
|
k( 60) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0092593
|
|
k( 61) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 62) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 63) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 64) = ( 0.0000000 1.0000000 0.3333333), wk = 0.0092593
|
|
k( 65) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0092593
|
|
k( 66) = ( -0.3333333 1.3333333 0.0000000), wk = 0.0092593
|
|
k( 67) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 68) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 69) = ( 0.3333333 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 70) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0092593
|
|
k( 71) = ( -0.0000000 1.3333333 0.3333333), wk = 0.0092593
|
|
k( 72) = ( -0.1666667 1.5000000 0.1666667), wk = 0.0092593
|
|
k( 73) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593
|
|
k( 74) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 75) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 76) = ( -0.8333333 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 77) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0092593
|
|
k( 78) = ( -1.1666667 0.5000000 -0.5000000), wk = 0.0092593
|
|
k( 79) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 80) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 81) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 82) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 83) = ( -0.8333333 0.5000000 -0.1666667), wk = 0.0092593
|
|
k( 84) = ( -1.0000000 0.6666667 -0.3333333), wk = 0.0092593
|
|
k( 85) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 86) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 88) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 89) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0092593
|
|
k( 90) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0092593
|
|
k( 91) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 92) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 93) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 94) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 95) = ( -0.5000000 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 96) = ( -0.6666667 1.0000000 0.0000000), wk = 0.0092593
|
|
k( 97) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 98) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 99) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 100) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 101) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0092593
|
|
k( 102) = ( -0.5000000 1.1666667 0.1666667), wk = 0.0092593
|
|
k( 103) = ( 0.5000000 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 104) = ( 0.3333333 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 105) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 106) = ( 0.0000000 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 107) = ( -0.1666667 1.1666667 0.5000000), wk = 0.0092593
|
|
k( 108) = ( -0.3333333 1.3333333 0.3333333), wk = 0.0092593
|
|
k( 109) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0092593
|
|
k( 110) = ( -0.6666667 -0.3333333 0.3333333), wk = 0.0092593
|
|
k( 111) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 112) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 113) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 114) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0092593
|
|
k( 115) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0092593
|
|
k( 116) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 117) = ( -0.6666667 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 118) = ( -0.8333333 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 119) = ( -1.0000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 120) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0092593
|
|
k( 121) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0092593
|
|
k( 122) = ( -0.3333333 -0.0000000 0.6666667), wk = 0.0092593
|
|
k( 123) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 124) = ( -0.6666667 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 125) = ( -0.8333333 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 126) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 127) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0092593
|
|
k( 128) = ( -0.1666667 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 129) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 130) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 131) = ( -0.6666667 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 132) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 133) = ( 0.1666667 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 134) = ( 0.0000000 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 135) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 136) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 137) = ( -0.5000000 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 138) = ( -0.6666667 1.0000000 0.3333333), wk = 0.0092593
|
|
k( 139) = ( 0.3333333 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 140) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 141) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 142) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 143) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 144) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0092593
|
|
k( 145) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0092593
|
|
k( 146) = ( -0.8333333 -0.5000000 0.5000000), wk = 0.0092593
|
|
k( 147) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0092593
|
|
k( 148) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 149) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 150) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 151) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0092593
|
|
k( 152) = ( -0.6666667 -0.3333333 0.6666667), wk = 0.0092593
|
|
k( 153) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 154) = ( -1.0000000 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 155) = ( -1.1666667 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 156) = ( -1.3333333 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 157) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0092593
|
|
k( 158) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.0092593
|
|
k( 159) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0092593
|
|
k( 160) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 161) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 162) = ( -1.1666667 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 163) = ( -0.1666667 -0.1666667 1.1666667), wk = 0.0092593
|
|
k( 164) = ( -0.3333333 -0.0000000 1.0000000), wk = 0.0092593
|
|
k( 165) = ( -0.5000000 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 166) = ( -0.6666667 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 167) = ( -0.8333333 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 168) = ( -1.0000000 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 169) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0092593
|
|
k( 170) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 171) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 172) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 173) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 174) = ( -0.8333333 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 175) = ( 0.1666667 0.1666667 1.5000000), wk = 0.0092593
|
|
k( 176) = ( -0.0000000 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 177) = ( -0.1666667 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 178) = ( -0.3333333 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 179) = ( -0.5000000 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 180) = ( -0.6666667 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 181) = ( -0.8333333 -0.8333333 0.8333333), wk = 0.0092593
|
|
k( 182) = ( -1.0000000 -0.6666667 0.6666667), wk = 0.0092593
|
|
k( 183) = ( -1.1666667 -0.5000000 0.5000000), wk = 0.0092593
|
|
k( 184) = ( -1.3333333 -0.3333333 0.3333333), wk = 0.0092593
|
|
k( 185) = ( -1.5000000 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 186) = ( -1.6666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 187) = ( -0.6666667 -0.6666667 1.0000000), wk = 0.0092593
|
|
k( 188) = ( -0.8333333 -0.5000000 0.8333333), wk = 0.0092593
|
|
k( 189) = ( -1.0000000 -0.3333333 0.6666667), wk = 0.0092593
|
|
k( 190) = ( -1.1666667 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 191) = ( -1.3333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 192) = ( -1.5000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 193) = ( -0.5000000 -0.5000000 1.1666667), wk = 0.0092593
|
|
k( 194) = ( -0.6666667 -0.3333333 1.0000000), wk = 0.0092593
|
|
k( 195) = ( -0.8333333 -0.1666667 0.8333333), wk = 0.0092593
|
|
k( 196) = ( -1.0000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 197) = ( -1.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 198) = ( -1.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 199) = ( -0.3333333 -0.3333333 1.3333333), wk = 0.0092593
|
|
k( 200) = ( -0.5000000 -0.1666667 1.1666667), wk = 0.0092593
|
|
k( 201) = ( -0.6666667 0.0000000 1.0000000), wk = 0.0092593
|
|
k( 202) = ( -0.8333333 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 203) = ( -1.0000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 204) = ( -1.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 205) = ( -0.1666667 -0.1666667 1.5000000), wk = 0.0092593
|
|
k( 206) = ( -0.3333333 0.0000000 1.3333333), wk = 0.0092593
|
|
k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593
|
|
k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593
|
|
k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593
|
|
k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593
|
|
k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593
|
|
k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593
|
|
k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593
|
|
k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593
|
|
k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593
|
|
k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593
|
|
k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593
|
|
k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593
|
|
k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593
|
|
k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593
|
|
k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593
|
|
k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593
|
|
k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593
|
|
k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593
|
|
k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593
|
|
k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593
|
|
k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593
|
|
k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593
|
|
k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.07 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.07 MB
|
|
|
|
Dynamical RAM for str. fact: 0.05 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.22 MB
|
|
|
|
Dynamical RAM for qrad: 0.72 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.47 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.21 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.03 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.01 MB
|
|
|
|
Dynamical RAM for psi: 0.15 MB
|
|
|
|
Dynamical RAM for hpsi: 0.15 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.15 MB
|
|
|
|
Estimated static dynamical RAM per process > 2.38 MB
|
|
|
|
Estimated max dynamical RAM per process > 2.71 MB
|
|
|
|
The potential is recalculated from file :
|
|
./si.save/charge-density
|
|
|
|
Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 216
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Computing kpt #: 2 of 216
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Computing kpt #: 3 of 216
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Computing kpt #: 4 of 216
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Computing kpt #: 5 of 216
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Computing kpt #: 6 of 216
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Computing kpt #: 7 of 216
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Computing kpt #: 8 of 216
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Computing kpt #: 9 of 216
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Computing kpt #: 10 of 216
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Computing kpt #: 11 of 216
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Computing kpt #: 12 of 216
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
Computing kpt #: 13 of 216
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
Computing kpt #: 14 of 216
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
Computing kpt #: 15 of 216
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Computing kpt #: 16 of 216
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Computing kpt #: 17 of 216
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Computing kpt #: 18 of 216
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Computing kpt #: 19 of 216
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
Computing kpt #: 20 of 216
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
Computing kpt #: 21 of 216
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Computing kpt #: 22 of 216
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Computing kpt #: 23 of 216
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Computing kpt #: 24 of 216
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
Computing kpt #: 25 of 216
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
Computing kpt #: 26 of 216
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
Computing kpt #: 27 of 216
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
Computing kpt #: 28 of 216
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
Computing kpt #: 29 of 216
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
Computing kpt #: 30 of 216
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
Computing kpt #: 31 of 216
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
Computing kpt #: 32 of 216
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
Computing kpt #: 33 of 216
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
Computing kpt #: 34 of 216
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
Computing kpt #: 35 of 216
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
Computing kpt #: 36 of 216
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
Computing kpt #: 37 of 216
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
Computing kpt #: 38 of 216
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
Computing kpt #: 39 of 216
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
Computing kpt #: 40 of 216
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
Computing kpt #: 41 of 216
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
Computing kpt #: 42 of 216
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
Computing kpt #: 43 of 216
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
Computing kpt #: 44 of 216
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
Computing kpt #: 45 of 216
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
Computing kpt #: 46 of 216
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
Computing kpt #: 47 of 216
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
Computing kpt #: 48 of 216
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
Computing kpt #: 49 of 216
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
Computing kpt #: 50 of 216
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
Computing kpt #: 51 of 216
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
Computing kpt #: 52 of 216
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
Computing kpt #: 53 of 216
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
Computing kpt #: 54 of 216
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
Computing kpt #: 55 of 216
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
Computing kpt #: 56 of 216
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
Computing kpt #: 57 of 216
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
Computing kpt #: 58 of 216
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Computing kpt #: 59 of 216
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Computing kpt #: 60 of 216
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Computing kpt #: 61 of 216
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
Computing kpt #: 62 of 216
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
Computing kpt #: 63 of 216
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
Computing kpt #: 64 of 216
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
Computing kpt #: 65 of 216
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
Computing kpt #: 66 of 216
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
Computing kpt #: 67 of 216
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
Computing kpt #: 68 of 216
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
Computing kpt #: 69 of 216
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
Computing kpt #: 70 of 216
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Computing kpt #: 71 of 216
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Computing kpt #: 72 of 216
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Computing kpt #: 73 of 216
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
Computing kpt #: 74 of 216
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
Computing kpt #: 75 of 216
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
Computing kpt #: 76 of 216
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
Computing kpt #: 77 of 216
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
Computing kpt #: 78 of 216
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
Computing kpt #: 79 of 216
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
Computing kpt #: 80 of 216
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
Computing kpt #: 81 of 216
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
Computing kpt #: 82 of 216
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
Computing kpt #: 83 of 216
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
Computing kpt #: 84 of 216
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
Computing kpt #: 85 of 216
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
Computing kpt #: 86 of 216
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
Computing kpt #: 87 of 216
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Computing kpt #: 88 of 216
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Computing kpt #: 89 of 216
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Computing kpt #: 90 of 216
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
Computing kpt #: 91 of 216
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
Computing kpt #: 92 of 216
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
Computing kpt #: 93 of 216
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
Computing kpt #: 94 of 216
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
Computing kpt #: 95 of 216
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
Computing kpt #: 96 of 216
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
Computing kpt #: 97 of 216
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
Computing kpt #: 98 of 216
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
Computing kpt #: 99 of 216
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
Computing kpt #: 100 of 216
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Computing kpt #: 101 of 216
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Computing kpt #: 102 of 216
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Computing kpt #: 103 of 216
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Computing kpt #: 104 of 216
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
Computing kpt #: 105 of 216
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
Computing kpt #: 106 of 216
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
Computing kpt #: 107 of 216
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
Computing kpt #: 108 of 216
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
Computing kpt #: 109 of 216
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
Computing kpt #: 110 of 216
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 111 of 216
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 112 of 216
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 113 of 216
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 114 of 216
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
Computing kpt #: 115 of 216
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
Computing kpt #: 116 of 216
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
Computing kpt #: 117 of 216
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
Computing kpt #: 118 of 216
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
Computing kpt #: 119 of 216
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
Computing kpt #: 120 of 216
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
Computing kpt #: 121 of 216
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 122 of 216
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 123 of 216
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 124 of 216
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 125 of 216
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
Computing kpt #: 126 of 216
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
Computing kpt #: 127 of 216
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
Computing kpt #: 128 of 216
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Computing kpt #: 129 of 216
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Computing kpt #: 130 of 216
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Computing kpt #: 131 of 216
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
Computing kpt #: 132 of 216
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
Computing kpt #: 133 of 216
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
Computing kpt #: 134 of 216
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
Computing kpt #: 135 of 216
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 136 of 216
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 137 of 216
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 138 of 216
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 139 of 216
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
Computing kpt #: 140 of 216
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
Computing kpt #: 141 of 216
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
Computing kpt #: 142 of 216
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
Computing kpt #: 143 of 216
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
Computing kpt #: 144 of 216
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
Computing kpt #: 145 of 216
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
Computing kpt #: 146 of 216
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
Computing kpt #: 147 of 216
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
Computing kpt #: 148 of 216
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
Computing kpt #: 149 of 216
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
Computing kpt #: 150 of 216
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
Computing kpt #: 151 of 216
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
Computing kpt #: 152 of 216
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
Computing kpt #: 153 of 216
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
Computing kpt #: 154 of 216
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
Computing kpt #: 155 of 216
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
Computing kpt #: 156 of 216
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
Computing kpt #: 157 of 216
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 158 of 216
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 159 of 216
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 160 of 216
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 161 of 216
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Computing kpt #: 162 of 216
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Computing kpt #: 163 of 216
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Computing kpt #: 164 of 216
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Computing kpt #: 165 of 216
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
Computing kpt #: 166 of 216
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
Computing kpt #: 167 of 216
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
Computing kpt #: 168 of 216
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
Computing kpt #: 169 of 216
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
Computing kpt #: 170 of 216
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
Computing kpt #: 171 of 216
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
Computing kpt #: 172 of 216
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 173 of 216
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 174 of 216
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 175 of 216
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 176 of 216
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
Computing kpt #: 177 of 216
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
Computing kpt #: 178 of 216
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
Computing kpt #: 179 of 216
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Computing kpt #: 180 of 216
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Computing kpt #: 181 of 216
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Computing kpt #: 182 of 216
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Computing kpt #: 183 of 216
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
Computing kpt #: 184 of 216
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
Computing kpt #: 185 of 216
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
Computing kpt #: 186 of 216
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
Computing kpt #: 187 of 216
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
Computing kpt #: 188 of 216
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
Computing kpt #: 189 of 216
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
Computing kpt #: 190 of 216
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
Computing kpt #: 191 of 216
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
Computing kpt #: 192 of 216
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
Computing kpt #: 193 of 216
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
Computing kpt #: 194 of 216
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 195 of 216
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 196 of 216
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 197 of 216
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 198 of 216
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
Computing kpt #: 199 of 216
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
Computing kpt #: 200 of 216
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
Computing kpt #: 201 of 216
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
Computing kpt #: 202 of 216
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
Computing kpt #: 203 of 216
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
Computing kpt #: 204 of 216
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
Computing kpt #: 205 of 216
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
Computing kpt #: 206 of 216
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
Computing kpt #: 207 of 216
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
Computing kpt #: 208 of 216
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
Computing kpt #: 209 of 216
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
Computing kpt #: 210 of 216
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
Computing kpt #: 211 of 216
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
Computing kpt #: 212 of 216
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
Computing kpt #: 213 of 216
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
Computing kpt #: 214 of 216
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
Computing kpt #: 215 of 216
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
Computing kpt #: 216 of 216
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 45.2
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7265 6.2507 6.2507 6.2507 8.8016 8.8016 8.8016 9.5867
|
|
14.0168 14.0168 14.2077 17.5230
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406 7.7845 9.5948 9.5948 13.9776
|
|
16.8755 16.8755 17.6188 17.6188
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333-0.8333 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.1667 0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.6667-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.8333-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 1.0000-0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.8333-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.1667-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406 7.7845 9.5948 9.5948 13.9776
|
|
16.8755 16.8755 17.6188 17.6188
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.6667 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.8333 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826 6.9602 6.9602 16.3495 16.3495
|
|
17.3349 17.3349 18.8602 18.8602
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 1.1667-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.3333-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.8333 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 1.0000 0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 1.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 1.5000-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.8333 0.8333 0.8333 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.6667 1.0000 0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 1.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 1.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 1.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.6667 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667-0.1667 0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.0000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.1667-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.3333-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.6667-0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.3333 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000-0.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333-0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.0000 0.3333 0.3333 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.6667 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.8333-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 1.0000-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.6667 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.8333 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.0000 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.1667-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 0.8333 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.6667 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.8333 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.3333 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 1.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.3333 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.6667 0.6667 1.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.8333 0.8333 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 1.0000 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 1.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.0000 1.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 1.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.1667 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.1667-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.3333-0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667-0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.0000 0.3333 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.1667 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.3333 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.5000-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.6667-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667-0.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.3333 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.6667 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.8333 0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 1.0000 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.3333 1.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.5000 0.8333 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.6667 0.6667 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.8333 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.0000 0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.1667 0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 1.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.6667 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.8333 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.6667 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 1.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406 7.7845 9.5948 9.5948 13.9776
|
|
16.8755 16.8755 17.6188 17.6188
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826 6.9602 6.9602 16.3495 16.3495
|
|
17.3349 17.3349 18.8602 18.8602
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.1667-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333 0.3333-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.0000 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.3333 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.5000-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667-0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.0000 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.5000 0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.6667 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826 6.9602 6.9602 16.3495 16.3495
|
|
17.3349 17.3349 18.8602 18.8602
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406 7.7845 9.5948 9.5948 13.9776
|
|
16.8755 16.8755 17.6188 17.6188
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.1667 1.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.3333 1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.5000 0.8333 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.6667 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.8333 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 1.0000 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3333 0.3333 1.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.5000 1.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.6667 1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.8333 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 1.0000 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.6667 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000-0.3333 0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667-0.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333 0.0000 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.5000 0.1667-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 0.8333 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.3333 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.1667 0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333 0.3333 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.3333 1.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.1667 0.8333 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.0000 0.6667 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.3333 0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.5000 0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667-0.1667 1.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.0000 1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.1667 0.8333 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.6667 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.3333 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184 6.9723 8.2465 13.5266 13.5266
|
|
16.0924 16.1774 19.3363 19.8067
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667 1.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333 1.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251 7.8182 12.0834 12.7285 13.3416
|
|
13.6735 13.9774 20.6560 21.2205
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.8333 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407 8.0039 9.7595 9.7595 14.1121
|
|
14.2822 14.2822 15.3724 19.8645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1667 0.1667 1.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.0000 0.3333 1.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.5000 1.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.6667 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.8333 0.8333 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 1.0000 0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.8333 0.8333 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000-0.6667 0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333-0.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.5000-0.1667 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.6667 0.0000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.6667 1.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.5000 0.8333 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000-0.3333 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667-0.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333 0.0000 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.5000 0.1667 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 1.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667-0.3333 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333-0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.6667 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.1667 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.3333 0.3333 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333-0.3333 1.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.1667 1.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.0000 1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908 9.0050 9.0050 13.0280 13.0280
|
|
16.8706 16.8706 19.2498 19.2498
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814 7.3142 8.9743 13.7185 13.7438
|
|
16.9007 17.0114 18.6370 19.1611
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.3333 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.1667 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667-0.1667 1.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.0000 1.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.1667 1.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752 9.6160 9.8104 12.3729 12.7733
|
|
13.8302 17.4060 18.2448 19.7677
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.3333 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428 9.1053 9.9788 10.4855 13.3335
|
|
15.2880 16.1812 19.3164 19.5236
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.5000 0.8333 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.6667 0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.6667 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483 7.9472 10.5498 10.5997 10.5997
|
|
12.8805 14.5656 16.0067 18.3645
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.1667 0.1667 1.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922 8.2117 10.3140 10.7892 11.3352
|
|
15.3810 15.3981 16.6867 19.1510
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.3333 0.3333 1.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618 8.2919 10.3702 10.8827 12.6838
|
|
15.6893 16.7921 18.0541 18.1307
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 1.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425 8.6991 10.3794 10.4839 13.5480
|
|
13.6213 15.6741 17.7483 19.0968
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.6667 0.6667 1.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797 9.2823 9.8031 10.1088 11.9153
|
|
12.4059 15.6719 16.7347 17.7905
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.8333 0.8333 0.8333 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958 8.5940 9.4549 9.4549 11.6886
|
|
13.3877 13.3877 15.3365 16.9233
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.2507 6.9602
|
|
|
|
Writing all to output data dir ./si.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.03s CPU 0.43s WALL ( 1 calls)
|
|
electrons : 6.33s CPU 7.05s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls)
|
|
wfcinit:wfcr : 0.16s CPU 0.67s WALL ( 216 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.41s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.33s CPU 7.04s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 216 calls)
|
|
cegterg : 6.09s CPU 6.27s WALL ( 552 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.00s CPU 1.50s WALL ( 9987 calls)
|
|
cegterg:over : 0.22s CPU 0.23s WALL ( 9771 calls)
|
|
cegterg:upda : 0.12s CPU 0.12s WALL ( 9771 calls)
|
|
cegterg:last : 0.18s CPU 0.19s WALL ( 6323 calls)
|
|
h_psi : 4.59s CPU 4.77s WALL ( 10539 calls)
|
|
g_psi : 0.04s CPU 0.05s WALL ( 9771 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.16s CPU 0.22s WALL ( 10539 calls)
|
|
vloc_psi : 4.23s CPU 4.34s WALL ( 10539 calls)
|
|
0.00s GPU ( 10539 calls)
|
|
add_vuspsi : 0.15s CPU 0.16s WALL ( 10539 calls)
|
|
|
|
General routines
|
|
calbec : 0.15s CPU 0.21s WALL ( 10539 calls)
|
|
fft : 0.00s CPU 0.39s WALL ( 11 calls)
|
|
fftw : 3.13s CPU 3.21s WALL ( 151920 calls)
|
|
davcio : 0.01s CPU 0.02s WALL ( 432 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 6.42s CPU 8.71s WALL
|
|
|
|
|
|
This run was terminated on: 12:16:41 2May2025
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|