mirror of https://gitlab.com/QEF/q-e.git
2536 lines
109 KiB
Plaintext
2536 lines
109 KiB
Plaintext
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Program PWSCF v.6.8 starts on 18Oct2021 at 13:42: 8
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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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44868 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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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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../tempdir/srvo3.save/
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file V.pbesol-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
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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 3001 1005 341 124487 23871 4625
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Using Slab Decomposition
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bravais-lattice index = 1
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lattice parameter (alat) = 7.2612 a.u.
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unit-cell volume = 382.8470 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 41.00
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number of Kohn-Sham states= 25
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 720.0000 Ry
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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celldm(1)= 7.261200 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Sr read from file:
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.././Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
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MD5 check sum: 33fa904b62c614eb76d94147d8d15eb4
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.6.2.2
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Using radial grid of 1221 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for V read from file:
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.././V.pbesol-spnl-rrkjus_psl.1.0.0.UPF
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MD5 check sum: a165da06c4d23554ec421f648b12b8ca
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Pseudo is Ultrasoft + core correction, Zval = 13.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1181 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for O read from file:
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.././O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Sr 10.00 87.62000 Sr( 1.00)
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V 13.00 50.94150 V ( 1.00)
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O 6.00 15.99940 O ( 1.00)
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No symmetry found
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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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point group C_1 (1)
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there are 1 classes
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the character table:
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E
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A 1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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Cartesian axes
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site n. atom positions (alat units)
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1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 V tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 )
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4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 V tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 )
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4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 )
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number of k points= 125 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
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k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
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k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
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k( 4) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0160000
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k( 5) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0160000
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k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000
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k( 7) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000
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k( 8) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000
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k( 9) = ( 0.0000000 0.2000000 0.6000000), wk = 0.0160000
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k( 10) = ( 0.0000000 0.2000000 0.8000000), wk = 0.0160000
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k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000
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k( 12) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000
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k( 13) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000
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k( 14) = ( 0.0000000 0.4000000 0.6000000), wk = 0.0160000
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k( 15) = ( 0.0000000 0.4000000 0.8000000), wk = 0.0160000
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k( 16) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0160000
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k( 17) = ( 0.0000000 0.6000000 0.2000000), wk = 0.0160000
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k( 18) = ( 0.0000000 0.6000000 0.4000000), wk = 0.0160000
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k( 19) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0160000
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k( 20) = ( 0.0000000 0.6000000 0.8000000), wk = 0.0160000
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k( 21) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0160000
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k( 22) = ( 0.0000000 0.8000000 0.2000000), wk = 0.0160000
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k( 23) = ( 0.0000000 0.8000000 0.4000000), wk = 0.0160000
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k( 24) = ( 0.0000000 0.8000000 0.6000000), wk = 0.0160000
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k( 25) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0160000
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k( 26) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000
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k( 27) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000
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k( 28) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000
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k( 29) = ( 0.2000000 0.0000000 0.6000000), wk = 0.0160000
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k( 30) = ( 0.2000000 0.0000000 0.8000000), wk = 0.0160000
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k( 31) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000
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k( 32) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000
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k( 33) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000
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k( 34) = ( 0.2000000 0.2000000 0.6000000), wk = 0.0160000
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k( 35) = ( 0.2000000 0.2000000 0.8000000), wk = 0.0160000
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k( 36) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000
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k( 37) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000
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k( 38) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000
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k( 39) = ( 0.2000000 0.4000000 0.6000000), wk = 0.0160000
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k( 40) = ( 0.2000000 0.4000000 0.8000000), wk = 0.0160000
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k( 41) = ( 0.2000000 0.6000000 0.0000000), wk = 0.0160000
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k( 42) = ( 0.2000000 0.6000000 0.2000000), wk = 0.0160000
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k( 43) = ( 0.2000000 0.6000000 0.4000000), wk = 0.0160000
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k( 44) = ( 0.2000000 0.6000000 0.6000000), wk = 0.0160000
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k( 45) = ( 0.2000000 0.6000000 0.8000000), wk = 0.0160000
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k( 46) = ( 0.2000000 0.8000000 0.0000000), wk = 0.0160000
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k( 47) = ( 0.2000000 0.8000000 0.2000000), wk = 0.0160000
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k( 48) = ( 0.2000000 0.8000000 0.4000000), wk = 0.0160000
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k( 49) = ( 0.2000000 0.8000000 0.6000000), wk = 0.0160000
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k( 50) = ( 0.2000000 0.8000000 0.8000000), wk = 0.0160000
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k( 51) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000
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k( 52) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000
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k( 53) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000
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k( 54) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0160000
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k( 55) = ( 0.4000000 0.0000000 0.8000000), wk = 0.0160000
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k( 56) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000
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k( 57) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000
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k( 58) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000
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k( 59) = ( 0.4000000 0.2000000 0.6000000), wk = 0.0160000
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k( 60) = ( 0.4000000 0.2000000 0.8000000), wk = 0.0160000
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k( 61) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000
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k( 62) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000
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k( 63) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000
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k( 64) = ( 0.4000000 0.4000000 0.6000000), wk = 0.0160000
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k( 65) = ( 0.4000000 0.4000000 0.8000000), wk = 0.0160000
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k( 66) = ( 0.4000000 0.6000000 0.0000000), wk = 0.0160000
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k( 67) = ( 0.4000000 0.6000000 0.2000000), wk = 0.0160000
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k( 68) = ( 0.4000000 0.6000000 0.4000000), wk = 0.0160000
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k( 69) = ( 0.4000000 0.6000000 0.6000000), wk = 0.0160000
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k( 70) = ( 0.4000000 0.6000000 0.8000000), wk = 0.0160000
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k( 71) = ( 0.4000000 0.8000000 0.0000000), wk = 0.0160000
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k( 72) = ( 0.4000000 0.8000000 0.2000000), wk = 0.0160000
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k( 73) = ( 0.4000000 0.8000000 0.4000000), wk = 0.0160000
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k( 74) = ( 0.4000000 0.8000000 0.6000000), wk = 0.0160000
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k( 75) = ( 0.4000000 0.8000000 0.8000000), wk = 0.0160000
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k( 76) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0160000
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k( 77) = ( 0.6000000 0.0000000 0.2000000), wk = 0.0160000
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k( 78) = ( 0.6000000 0.0000000 0.4000000), wk = 0.0160000
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k( 79) = ( 0.6000000 0.0000000 0.6000000), wk = 0.0160000
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k( 80) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0160000
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k( 81) = ( 0.6000000 0.2000000 0.0000000), wk = 0.0160000
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k( 82) = ( 0.6000000 0.2000000 0.2000000), wk = 0.0160000
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k( 83) = ( 0.6000000 0.2000000 0.4000000), wk = 0.0160000
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k( 84) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0160000
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k( 85) = ( 0.6000000 0.2000000 0.8000000), wk = 0.0160000
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k( 86) = ( 0.6000000 0.4000000 0.0000000), wk = 0.0160000
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k( 87) = ( 0.6000000 0.4000000 0.2000000), wk = 0.0160000
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k( 88) = ( 0.6000000 0.4000000 0.4000000), wk = 0.0160000
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k( 89) = ( 0.6000000 0.4000000 0.6000000), wk = 0.0160000
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k( 90) = ( 0.6000000 0.4000000 0.8000000), wk = 0.0160000
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k( 91) = ( 0.6000000 0.6000000 0.0000000), wk = 0.0160000
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k( 92) = ( 0.6000000 0.6000000 0.2000000), wk = 0.0160000
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k( 93) = ( 0.6000000 0.6000000 0.4000000), wk = 0.0160000
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k( 94) = ( 0.6000000 0.6000000 0.6000000), wk = 0.0160000
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k( 95) = ( 0.6000000 0.6000000 0.8000000), wk = 0.0160000
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k( 96) = ( 0.6000000 0.8000000 0.0000000), wk = 0.0160000
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k( 97) = ( 0.6000000 0.8000000 0.2000000), wk = 0.0160000
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k( 98) = ( 0.6000000 0.8000000 0.4000000), wk = 0.0160000
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k( 99) = ( 0.6000000 0.8000000 0.6000000), wk = 0.0160000
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k( 100) = ( 0.6000000 0.8000000 0.8000000), wk = 0.0160000
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k( 101) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0160000
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k( 102) = ( 0.8000000 0.0000000 0.2000000), wk = 0.0160000
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k( 103) = ( 0.8000000 0.0000000 0.4000000), wk = 0.0160000
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k( 104) = ( 0.8000000 0.0000000 0.6000000), wk = 0.0160000
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k( 105) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0160000
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k( 106) = ( 0.8000000 0.2000000 0.0000000), wk = 0.0160000
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k( 107) = ( 0.8000000 0.2000000 0.2000000), wk = 0.0160000
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k( 108) = ( 0.8000000 0.2000000 0.4000000), wk = 0.0160000
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k( 109) = ( 0.8000000 0.2000000 0.6000000), wk = 0.0160000
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k( 110) = ( 0.8000000 0.2000000 0.8000000), wk = 0.0160000
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k( 111) = ( 0.8000000 0.4000000 0.0000000), wk = 0.0160000
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k( 112) = ( 0.8000000 0.4000000 0.2000000), wk = 0.0160000
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k( 113) = ( 0.8000000 0.4000000 0.4000000), wk = 0.0160000
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k( 114) = ( 0.8000000 0.4000000 0.6000000), wk = 0.0160000
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k( 115) = ( 0.8000000 0.4000000 0.8000000), wk = 0.0160000
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k( 116) = ( 0.8000000 0.6000000 0.0000000), wk = 0.0160000
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k( 117) = ( 0.8000000 0.6000000 0.2000000), wk = 0.0160000
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k( 118) = ( 0.8000000 0.6000000 0.4000000), wk = 0.0160000
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k( 119) = ( 0.8000000 0.6000000 0.6000000), wk = 0.0160000
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k( 120) = ( 0.8000000 0.6000000 0.8000000), wk = 0.0160000
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k( 121) = ( 0.8000000 0.8000000 0.0000000), wk = 0.0160000
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k( 122) = ( 0.8000000 0.8000000 0.2000000), wk = 0.0160000
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k( 123) = ( 0.8000000 0.8000000 0.4000000), wk = 0.0160000
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k( 124) = ( 0.8000000 0.8000000 0.6000000), wk = 0.0160000
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k( 125) = ( 0.8000000 0.8000000 0.8000000), wk = 0.0160000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
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k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
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k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
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k( 4) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0160000
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k( 5) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0160000
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k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000
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k( 7) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000
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k( 8) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000
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k( 9) = ( 0.0000000 0.2000000 0.6000000), wk = 0.0160000
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k( 10) = ( 0.0000000 0.2000000 0.8000000), wk = 0.0160000
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k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000
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k( 12) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000
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k( 13) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000
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k( 14) = ( 0.0000000 0.4000000 0.6000000), wk = 0.0160000
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k( 15) = ( 0.0000000 0.4000000 0.8000000), wk = 0.0160000
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k( 16) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0160000
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k( 17) = ( 0.0000000 0.6000000 0.2000000), wk = 0.0160000
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k( 18) = ( 0.0000000 0.6000000 0.4000000), wk = 0.0160000
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k( 19) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0160000
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k( 20) = ( 0.0000000 0.6000000 0.8000000), wk = 0.0160000
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k( 21) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0160000
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k( 22) = ( 0.0000000 0.8000000 0.2000000), wk = 0.0160000
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k( 23) = ( 0.0000000 0.8000000 0.4000000), wk = 0.0160000
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k( 24) = ( 0.0000000 0.8000000 0.6000000), wk = 0.0160000
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k( 25) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0160000
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k( 26) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000
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k( 27) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000
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k( 28) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000
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k( 29) = ( 0.2000000 0.0000000 0.6000000), wk = 0.0160000
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k( 30) = ( 0.2000000 0.0000000 0.8000000), wk = 0.0160000
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k( 31) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000
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k( 32) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000
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k( 33) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000
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k( 34) = ( 0.2000000 0.2000000 0.6000000), wk = 0.0160000
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k( 35) = ( 0.2000000 0.2000000 0.8000000), wk = 0.0160000
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k( 36) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000
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k( 37) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000
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k( 38) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000
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k( 39) = ( 0.2000000 0.4000000 0.6000000), wk = 0.0160000
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k( 40) = ( 0.2000000 0.4000000 0.8000000), wk = 0.0160000
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k( 41) = ( 0.2000000 0.6000000 0.0000000), wk = 0.0160000
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k( 42) = ( 0.2000000 0.6000000 0.2000000), wk = 0.0160000
|
|
k( 43) = ( 0.2000000 0.6000000 0.4000000), wk = 0.0160000
|
|
k( 44) = ( 0.2000000 0.6000000 0.6000000), wk = 0.0160000
|
|
k( 45) = ( 0.2000000 0.6000000 0.8000000), wk = 0.0160000
|
|
k( 46) = ( 0.2000000 0.8000000 0.0000000), wk = 0.0160000
|
|
k( 47) = ( 0.2000000 0.8000000 0.2000000), wk = 0.0160000
|
|
k( 48) = ( 0.2000000 0.8000000 0.4000000), wk = 0.0160000
|
|
k( 49) = ( 0.2000000 0.8000000 0.6000000), wk = 0.0160000
|
|
k( 50) = ( 0.2000000 0.8000000 0.8000000), wk = 0.0160000
|
|
k( 51) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000
|
|
k( 52) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000
|
|
k( 53) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000
|
|
k( 54) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0160000
|
|
k( 55) = ( 0.4000000 0.0000000 0.8000000), wk = 0.0160000
|
|
k( 56) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000
|
|
k( 57) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000
|
|
k( 58) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000
|
|
k( 59) = ( 0.4000000 0.2000000 0.6000000), wk = 0.0160000
|
|
k( 60) = ( 0.4000000 0.2000000 0.8000000), wk = 0.0160000
|
|
k( 61) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000
|
|
k( 62) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000
|
|
k( 63) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000
|
|
k( 64) = ( 0.4000000 0.4000000 0.6000000), wk = 0.0160000
|
|
k( 65) = ( 0.4000000 0.4000000 0.8000000), wk = 0.0160000
|
|
k( 66) = ( 0.4000000 0.6000000 0.0000000), wk = 0.0160000
|
|
k( 67) = ( 0.4000000 0.6000000 0.2000000), wk = 0.0160000
|
|
k( 68) = ( 0.4000000 0.6000000 0.4000000), wk = 0.0160000
|
|
k( 69) = ( 0.4000000 0.6000000 0.6000000), wk = 0.0160000
|
|
k( 70) = ( 0.4000000 0.6000000 0.8000000), wk = 0.0160000
|
|
k( 71) = ( 0.4000000 0.8000000 0.0000000), wk = 0.0160000
|
|
k( 72) = ( 0.4000000 0.8000000 0.2000000), wk = 0.0160000
|
|
k( 73) = ( 0.4000000 0.8000000 0.4000000), wk = 0.0160000
|
|
k( 74) = ( 0.4000000 0.8000000 0.6000000), wk = 0.0160000
|
|
k( 75) = ( 0.4000000 0.8000000 0.8000000), wk = 0.0160000
|
|
k( 76) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0160000
|
|
k( 77) = ( 0.6000000 0.0000000 0.2000000), wk = 0.0160000
|
|
k( 78) = ( 0.6000000 0.0000000 0.4000000), wk = 0.0160000
|
|
k( 79) = ( 0.6000000 0.0000000 0.6000000), wk = 0.0160000
|
|
k( 80) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0160000
|
|
k( 81) = ( 0.6000000 0.2000000 0.0000000), wk = 0.0160000
|
|
k( 82) = ( 0.6000000 0.2000000 0.2000000), wk = 0.0160000
|
|
k( 83) = ( 0.6000000 0.2000000 0.4000000), wk = 0.0160000
|
|
k( 84) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0160000
|
|
k( 85) = ( 0.6000000 0.2000000 0.8000000), wk = 0.0160000
|
|
k( 86) = ( 0.6000000 0.4000000 0.0000000), wk = 0.0160000
|
|
k( 87) = ( 0.6000000 0.4000000 0.2000000), wk = 0.0160000
|
|
k( 88) = ( 0.6000000 0.4000000 0.4000000), wk = 0.0160000
|
|
k( 89) = ( 0.6000000 0.4000000 0.6000000), wk = 0.0160000
|
|
k( 90) = ( 0.6000000 0.4000000 0.8000000), wk = 0.0160000
|
|
k( 91) = ( 0.6000000 0.6000000 0.0000000), wk = 0.0160000
|
|
k( 92) = ( 0.6000000 0.6000000 0.2000000), wk = 0.0160000
|
|
k( 93) = ( 0.6000000 0.6000000 0.4000000), wk = 0.0160000
|
|
k( 94) = ( 0.6000000 0.6000000 0.6000000), wk = 0.0160000
|
|
k( 95) = ( 0.6000000 0.6000000 0.8000000), wk = 0.0160000
|
|
k( 96) = ( 0.6000000 0.8000000 0.0000000), wk = 0.0160000
|
|
k( 97) = ( 0.6000000 0.8000000 0.2000000), wk = 0.0160000
|
|
k( 98) = ( 0.6000000 0.8000000 0.4000000), wk = 0.0160000
|
|
k( 99) = ( 0.6000000 0.8000000 0.6000000), wk = 0.0160000
|
|
k( 100) = ( 0.6000000 0.8000000 0.8000000), wk = 0.0160000
|
|
k( 101) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0160000
|
|
k( 102) = ( 0.8000000 0.0000000 0.2000000), wk = 0.0160000
|
|
k( 103) = ( 0.8000000 0.0000000 0.4000000), wk = 0.0160000
|
|
k( 104) = ( 0.8000000 0.0000000 0.6000000), wk = 0.0160000
|
|
k( 105) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0160000
|
|
k( 106) = ( 0.8000000 0.2000000 0.0000000), wk = 0.0160000
|
|
k( 107) = ( 0.8000000 0.2000000 0.2000000), wk = 0.0160000
|
|
k( 108) = ( 0.8000000 0.2000000 0.4000000), wk = 0.0160000
|
|
k( 109) = ( 0.8000000 0.2000000 0.6000000), wk = 0.0160000
|
|
k( 110) = ( 0.8000000 0.2000000 0.8000000), wk = 0.0160000
|
|
k( 111) = ( 0.8000000 0.4000000 0.0000000), wk = 0.0160000
|
|
k( 112) = ( 0.8000000 0.4000000 0.2000000), wk = 0.0160000
|
|
k( 113) = ( 0.8000000 0.4000000 0.4000000), wk = 0.0160000
|
|
k( 114) = ( 0.8000000 0.4000000 0.6000000), wk = 0.0160000
|
|
k( 115) = ( 0.8000000 0.4000000 0.8000000), wk = 0.0160000
|
|
k( 116) = ( 0.8000000 0.6000000 0.0000000), wk = 0.0160000
|
|
k( 117) = ( 0.8000000 0.6000000 0.2000000), wk = 0.0160000
|
|
k( 118) = ( 0.8000000 0.6000000 0.4000000), wk = 0.0160000
|
|
k( 119) = ( 0.8000000 0.6000000 0.6000000), wk = 0.0160000
|
|
k( 120) = ( 0.8000000 0.6000000 0.8000000), wk = 0.0160000
|
|
k( 121) = ( 0.8000000 0.8000000 0.0000000), wk = 0.0160000
|
|
k( 122) = ( 0.8000000 0.8000000 0.2000000), wk = 0.0160000
|
|
k( 123) = ( 0.8000000 0.8000000 0.4000000), wk = 0.0160000
|
|
k( 124) = ( 0.8000000 0.8000000 0.6000000), wk = 0.0160000
|
|
k( 125) = ( 0.8000000 0.8000000 0.8000000), wk = 0.0160000
|
|
|
|
Dense grid: 124487 G-vectors FFT dimensions: ( 64, 64, 64)
|
|
|
|
Smooth grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Dynamical RAM for wfc: 1.15 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 1.15 MB
|
|
|
|
Dynamical RAM for str. fact: 5.70 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 2.75 MB
|
|
|
|
Dynamical RAM for qrad: 6.46 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 11.70 MB
|
|
|
|
Dynamical RAM for G-vectors: 7.31 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.11 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.02 MB
|
|
|
|
Dynamical RAM for psi: 2.29 MB
|
|
|
|
Dynamical RAM for hpsi: 2.29 MB
|
|
|
|
Dynamical RAM for spsi: 2.29 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 2.77 MB
|
|
|
|
Dynamical RAM for addusdens: 359.01 MB
|
|
|
|
Estimated static dynamical RAM per process > 52.66 MB
|
|
|
|
Estimated max dynamical RAM per process > 411.67 MB
|
|
|
|
Check: negative core charge= -0.000013
|
|
|
|
The potential is recalculated from file :
|
|
../tempdir/srvo3.save/charge-density
|
|
|
|
|
|
negative rho (up, down): 4.584E-05 0.000E+00
|
|
Starting wfcs are 30 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 125
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
Computing kpt #: 2 of 125
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Computing kpt #: 3 of 125
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Computing kpt #: 4 of 125
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
Computing kpt #: 5 of 125
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Computing kpt #: 6 of 125
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
Computing kpt #: 7 of 125
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 8 of 125
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 9 of 125
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 10 of 125
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
Computing kpt #: 11 of 125
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 12 of 125
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 13 of 125
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
Computing kpt #: 14 of 125
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 15 of 125
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
Computing kpt #: 16 of 125
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
Computing kpt #: 17 of 125
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
Computing kpt #: 18 of 125
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
Computing kpt #: 19 of 125
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
Computing kpt #: 20 of 125
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
Computing kpt #: 21 of 125
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
Computing kpt #: 22 of 125
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
Computing kpt #: 23 of 125
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
Computing kpt #: 24 of 125
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
Computing kpt #: 25 of 125
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
Computing kpt #: 26 of 125
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
Computing kpt #: 27 of 125
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
Computing kpt #: 28 of 125
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
Computing kpt #: 29 of 125
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
Computing kpt #: 30 of 125
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
Computing kpt #: 31 of 125
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
Computing kpt #: 32 of 125
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
Computing kpt #: 33 of 125
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
Computing kpt #: 34 of 125
|
|
total cpu time spent up to now is 14.2 secs
|
|
|
|
Computing kpt #: 35 of 125
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
Computing kpt #: 36 of 125
|
|
total cpu time spent up to now is 14.8 secs
|
|
|
|
Computing kpt #: 37 of 125
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
Computing kpt #: 38 of 125
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
Computing kpt #: 39 of 125
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
Computing kpt #: 40 of 125
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
Computing kpt #: 41 of 125
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
Computing kpt #: 42 of 125
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
Computing kpt #: 43 of 125
|
|
total cpu time spent up to now is 17.2 secs
|
|
|
|
Computing kpt #: 44 of 125
|
|
total cpu time spent up to now is 17.5 secs
|
|
|
|
Computing kpt #: 45 of 125
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
Computing kpt #: 46 of 125
|
|
total cpu time spent up to now is 18.2 secs
|
|
|
|
Computing kpt #: 47 of 125
|
|
total cpu time spent up to now is 18.5 secs
|
|
|
|
Computing kpt #: 48 of 125
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
Computing kpt #: 49 of 125
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
Computing kpt #: 50 of 125
|
|
total cpu time spent up to now is 19.5 secs
|
|
|
|
Computing kpt #: 51 of 125
|
|
total cpu time spent up to now is 19.8 secs
|
|
|
|
Computing kpt #: 52 of 125
|
|
total cpu time spent up to now is 20.2 secs
|
|
|
|
Computing kpt #: 53 of 125
|
|
total cpu time spent up to now is 20.5 secs
|
|
|
|
Computing kpt #: 54 of 125
|
|
total cpu time spent up to now is 20.8 secs
|
|
|
|
Computing kpt #: 55 of 125
|
|
total cpu time spent up to now is 21.2 secs
|
|
|
|
Computing kpt #: 56 of 125
|
|
total cpu time spent up to now is 21.5 secs
|
|
|
|
Computing kpt #: 57 of 125
|
|
total cpu time spent up to now is 21.8 secs
|
|
|
|
Computing kpt #: 58 of 125
|
|
total cpu time spent up to now is 22.2 secs
|
|
|
|
Computing kpt #: 59 of 125
|
|
total cpu time spent up to now is 22.5 secs
|
|
|
|
Computing kpt #: 60 of 125
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
Computing kpt #: 61 of 125
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
Computing kpt #: 62 of 125
|
|
total cpu time spent up to now is 23.5 secs
|
|
|
|
Computing kpt #: 63 of 125
|
|
total cpu time spent up to now is 23.9 secs
|
|
|
|
Computing kpt #: 64 of 125
|
|
total cpu time spent up to now is 24.2 secs
|
|
|
|
Computing kpt #: 65 of 125
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
Computing kpt #: 66 of 125
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
Computing kpt #: 67 of 125
|
|
total cpu time spent up to now is 25.2 secs
|
|
|
|
Computing kpt #: 68 of 125
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
Computing kpt #: 69 of 125
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
Computing kpt #: 70 of 125
|
|
total cpu time spent up to now is 26.2 secs
|
|
|
|
Computing kpt #: 71 of 125
|
|
total cpu time spent up to now is 26.6 secs
|
|
|
|
Computing kpt #: 72 of 125
|
|
total cpu time spent up to now is 26.9 secs
|
|
|
|
Computing kpt #: 73 of 125
|
|
total cpu time spent up to now is 27.3 secs
|
|
|
|
Computing kpt #: 74 of 125
|
|
total cpu time spent up to now is 27.6 secs
|
|
|
|
Computing kpt #: 75 of 125
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
Computing kpt #: 76 of 125
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
Computing kpt #: 77 of 125
|
|
total cpu time spent up to now is 28.6 secs
|
|
|
|
Computing kpt #: 78 of 125
|
|
total cpu time spent up to now is 28.9 secs
|
|
|
|
Computing kpt #: 79 of 125
|
|
total cpu time spent up to now is 29.2 secs
|
|
|
|
Computing kpt #: 80 of 125
|
|
total cpu time spent up to now is 29.6 secs
|
|
|
|
Computing kpt #: 81 of 125
|
|
total cpu time spent up to now is 29.9 secs
|
|
|
|
Computing kpt #: 82 of 125
|
|
total cpu time spent up to now is 30.3 secs
|
|
|
|
Computing kpt #: 83 of 125
|
|
total cpu time spent up to now is 30.6 secs
|
|
|
|
Computing kpt #: 84 of 125
|
|
total cpu time spent up to now is 31.0 secs
|
|
|
|
Computing kpt #: 85 of 125
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
Computing kpt #: 86 of 125
|
|
total cpu time spent up to now is 31.6 secs
|
|
|
|
Computing kpt #: 87 of 125
|
|
total cpu time spent up to now is 32.0 secs
|
|
|
|
Computing kpt #: 88 of 125
|
|
total cpu time spent up to now is 32.3 secs
|
|
|
|
Computing kpt #: 89 of 125
|
|
total cpu time spent up to now is 32.6 secs
|
|
|
|
Computing kpt #: 90 of 125
|
|
total cpu time spent up to now is 33.0 secs
|
|
|
|
Computing kpt #: 91 of 125
|
|
total cpu time spent up to now is 33.3 secs
|
|
|
|
Computing kpt #: 92 of 125
|
|
total cpu time spent up to now is 33.7 secs
|
|
|
|
Computing kpt #: 93 of 125
|
|
total cpu time spent up to now is 34.0 secs
|
|
|
|
Computing kpt #: 94 of 125
|
|
total cpu time spent up to now is 34.3 secs
|
|
|
|
Computing kpt #: 95 of 125
|
|
total cpu time spent up to now is 34.7 secs
|
|
|
|
Computing kpt #: 96 of 125
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
Computing kpt #: 97 of 125
|
|
total cpu time spent up to now is 35.4 secs
|
|
|
|
Computing kpt #: 98 of 125
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
Computing kpt #: 99 of 125
|
|
total cpu time spent up to now is 36.1 secs
|
|
|
|
Computing kpt #: 100 of 125
|
|
total cpu time spent up to now is 36.4 secs
|
|
|
|
Computing kpt #: 101 of 125
|
|
total cpu time spent up to now is 36.8 secs
|
|
|
|
Computing kpt #: 102 of 125
|
|
total cpu time spent up to now is 37.1 secs
|
|
|
|
Computing kpt #: 103 of 125
|
|
total cpu time spent up to now is 37.5 secs
|
|
|
|
Computing kpt #: 104 of 125
|
|
total cpu time spent up to now is 37.8 secs
|
|
|
|
Computing kpt #: 105 of 125
|
|
total cpu time spent up to now is 38.2 secs
|
|
|
|
Computing kpt #: 106 of 125
|
|
total cpu time spent up to now is 38.5 secs
|
|
|
|
Computing kpt #: 107 of 125
|
|
total cpu time spent up to now is 38.8 secs
|
|
|
|
Computing kpt #: 108 of 125
|
|
total cpu time spent up to now is 39.2 secs
|
|
|
|
Computing kpt #: 109 of 125
|
|
total cpu time spent up to now is 39.5 secs
|
|
|
|
Computing kpt #: 110 of 125
|
|
total cpu time spent up to now is 39.8 secs
|
|
|
|
Computing kpt #: 111 of 125
|
|
total cpu time spent up to now is 40.2 secs
|
|
|
|
Computing kpt #: 112 of 125
|
|
total cpu time spent up to now is 40.5 secs
|
|
|
|
Computing kpt #: 113 of 125
|
|
total cpu time spent up to now is 40.9 secs
|
|
|
|
Computing kpt #: 114 of 125
|
|
total cpu time spent up to now is 41.2 secs
|
|
|
|
Computing kpt #: 115 of 125
|
|
total cpu time spent up to now is 41.5 secs
|
|
|
|
Computing kpt #: 116 of 125
|
|
total cpu time spent up to now is 41.9 secs
|
|
|
|
Computing kpt #: 117 of 125
|
|
total cpu time spent up to now is 42.2 secs
|
|
|
|
Computing kpt #: 118 of 125
|
|
total cpu time spent up to now is 42.6 secs
|
|
|
|
Computing kpt #: 119 of 125
|
|
total cpu time spent up to now is 42.9 secs
|
|
|
|
Computing kpt #: 120 of 125
|
|
total cpu time spent up to now is 43.2 secs
|
|
|
|
Computing kpt #: 121 of 125
|
|
total cpu time spent up to now is 43.6 secs
|
|
|
|
Computing kpt #: 122 of 125
|
|
total cpu time spent up to now is 43.9 secs
|
|
|
|
Computing kpt #: 123 of 125
|
|
total cpu time spent up to now is 44.2 secs
|
|
|
|
Computing kpt #: 124 of 125
|
|
total cpu time spent up to now is 44.6 secs
|
|
|
|
Computing kpt #: 125 of 125
|
|
total cpu time spent up to now is 44.9 secs
|
|
|
|
ethr = 2.44E-09, avg # of iterations = 28.7
|
|
|
|
total cpu time spent up to now is 44.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev):
|
|
|
|
-53.1786 -27.1158 -27.1158 -27.1158 -21.9453 -7.2653 -6.0546 -6.0546
|
|
-3.9842 -3.9842 -3.9842 7.2172 7.2172 7.2172 9.1642 9.1642
|
|
9.1642 10.0246 10.0246 10.0246 11.4460 11.4460 11.4460 13.7165
|
|
13.7165
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.4000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.6000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.0000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.2000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.4000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.6000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.8000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.0000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.2000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.4000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.6000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.8000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.0000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.2000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.4000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.6000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.8000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.0000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.2000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.4000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.6000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.8000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.0000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.2000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.4000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.6000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.8000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.0000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.2000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.4000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.6000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.8000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.0000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.2000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.4000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.6000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.8000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.0000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.2000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.4000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.6000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.8000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.0000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.2000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.4000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.6000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.8000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.0000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.2000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.4000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.6000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.8000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.0000 ( 2982 PWs) bands (ev):
|
|
|
|
-53.1779 -27.1489 -27.1143 -27.1143 -21.9150 -7.4179 -6.0121 -5.9389
|
|
-3.9254 -3.9254 -3.4065 5.8305 7.1793 7.1793 7.9415 7.9415
|
|
7.9514 8.3578 9.5995 9.5995 11.5602 13.2679 13.2679 13.7329
|
|
15.8736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.2000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.4000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.6000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.8000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.0000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.2000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.4000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.6000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.8000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.0000 ( 3022 PWs) bands (ev):
|
|
|
|
-53.1773 -27.1467 -27.1466 -27.1129 -21.8928 -6.7949 -6.3213 -6.0949
|
|
-3.8590 -3.6204 -3.5853 5.5491 5.7473 6.0394 7.2512 7.4121
|
|
8.4727 8.6503 8.8123 10.1559 13.2327 13.2746 13.5983 14.6915
|
|
17.5718
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.2000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.4000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.6000 ( 3034 PWs) bands (ev):
|
|
|
|
-53.1766 -27.1448 -27.1447 -27.1447 -21.8712 -6.2033 -5.9321 -5.9321
|
|
-4.2002 -4.2002 -4.0000 5.4319 6.0624 6.0624 6.3760 6.5875
|
|
6.5875 10.1086 10.1086 10.2750 13.7921 13.8139 13.8139 17.4826
|
|
17.4826
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.8000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.0000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1783 -27.1286 -27.1154 -27.1154 -21.9338 -7.2870 -6.0840 -6.0385
|
|
-3.9620 -3.9620 -3.7341 6.6867 7.1948 7.1948 8.6132 8.6132
|
|
8.8243 8.9920 9.7885 9.7885 11.4886 12.2921 12.2921 13.7246
|
|
14.7668
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.8358 0.8358 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.2000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.4000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.6000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.8000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.0000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.2000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.4000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.6000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.8000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.0000 ( 2992 PWs) bands (ev):
|
|
|
|
-53.1777 -27.1480 -27.1267 -27.1137 -21.9066 -7.2146 -6.1183 -5.9857
|
|
-3.9003 -3.7942 -3.4914 5.7800 6.5423 6.8590 7.1989 7.7385
|
|
8.3753 8.9904 9.0416 9.4629 12.3248 13.2618 13.2977 14.3609
|
|
16.4630
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.7564 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.4000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.6000 ( 3005 PWs) bands (ev):
|
|
|
|
-53.1770 -27.1459 -27.1457 -27.1250 -21.8846 -6.6011 -6.1939 -6.0080
|
|
-4.0512 -3.8216 -3.6897 5.5708 6.0002 6.0477 6.8342 6.9825
|
|
7.3361 9.3677 9.4535 10.1788 13.4065 13.4412 13.6749 15.9131
|
|
17.5604
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.8000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.0000 ( 3017 PWs) bands (ev):
|
|
|
|
-53.1781 -27.1283 -27.1278 -27.1148 -21.9234 -7.2181 -6.1692 -6.0154
|
|
-3.9386 -3.8345 -3.6841 6.4414 6.8876 7.1861 7.6434 8.2796
|
|
8.8012 9.0952 9.3616 9.5195 12.2322 12.3725 12.5804 14.2296
|
|
15.3906
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.9454 0.6213 0.0717 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.2000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.4000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.6000 ( 2998 PWs) bands (ev):
|
|
|
|
-53.1774 -27.1471 -27.1261 -27.1259 -21.8982 -7.0143 -6.1217 -5.9832
|
|
-4.0343 -3.7427 -3.5652 5.7426 6.4141 6.8328 6.9178 7.0647
|
|
7.8981 9.2660 9.3088 9.5781 12.7174 13.3331 13.3632 15.3592
|
|
16.6678
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 -0.0336 -0.0000 -0.0000 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.8000 ( 3028 PWs) bands (ev):
|
|
|
|
-53.1778 -27.1277 -27.1271 -27.1271 -21.9138 -7.1094 -6.1025 -6.1025
|
|
-3.9060 -3.9060 -3.5872 6.2090 6.8940 6.8940 7.6204 7.6204
|
|
7.9426 9.3858 9.3858 9.5608 12.5637 12.6736 12.6736 15.3852
|
|
15.3852
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 0.0999 -0.0206 -0.0206 -0.0000
|
|
-0.0000
|
|
|
|
the Fermi energy is 12.4120 ev
|
|
(compare with: 12.4135 eV, computed in scf)
|
|
Calculation interrupted for call of DMFT code
|
|
|
|
Writing all to output data dir ../tempdir/srvo3.save/
|
|
|
|
init_run : 2.08s CPU 2.46s WALL ( 1 calls)
|
|
electrons : 41.96s CPU 47.43s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.12s CPU 0.12s WALL ( 125 calls)
|
|
wfcinit:wfcr : 1.73s CPU 1.74s WALL ( 125 calls)
|
|
potinit : 0.13s CPU 0.16s WALL ( 1 calls)
|
|
hinit0 : 1.53s CPU 1.55s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 41.62s CPU 42.11s WALL ( 1 calls)
|
|
v_of_rho : 0.12s CPU 0.15s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.12s CPU 0.14s WALL ( 1 calls)
|
|
newd : 0.36s CPU 0.69s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.16s WALL ( 125 calls)
|
|
cegterg : 38.57s CPU 38.96s WALL ( 254 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 2.17s CPU 2.19s WALL ( 3716 calls)
|
|
cegterg:over : 2.73s CPU 2.75s WALL ( 3591 calls)
|
|
cegterg:upda : 1.75s CPU 1.77s WALL ( 3591 calls)
|
|
cegterg:last : 3.95s CPU 3.97s WALL ( 2675 calls)
|
|
h_psi : 26.35s CPU 26.67s WALL ( 3970 calls)
|
|
s_psi : 1.84s CPU 1.85s WALL ( 3970 calls)
|
|
g_psi : 0.46s CPU 0.46s WALL ( 3591 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 1.61s CPU 1.63s WALL ( 3970 calls)
|
|
vloc_psi : 22.79s CPU 23.07s WALL ( 3970 calls)
|
|
add_vuspsi : 1.68s CPU 1.69s WALL ( 3970 calls)
|
|
|
|
General routines
|
|
calbec : 1.60s CPU 1.63s WALL ( 3970 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 13 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
fftw : 18.01s CPU 18.23s WALL ( 139388 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
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davcio : 0.06s CPU 0.14s WALL ( 250 calls)
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Parallel routines
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PWSCF : 44.35s CPU 50.23s WALL
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This run was terminated on: 13:42:59 18Oct2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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