mirror of https://gitlab.com/QEF/q-e.git
1561 lines
66 KiB
Plaintext
1561 lines
66 KiB
Plaintext
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Program PWSCF v.6.8 starts on 18Oct2021 at 13:42:59
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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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44578 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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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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scf convergence threshold = 1.0E-06
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mixing beta = 0.2000
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number of iterations used = 8 local-TF mixing
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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
|
|
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): 144.44 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 rhoin: 3.90 MB
|
|
|
|
Dynamical RAM for rho*nmix: 30.39 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: 2.31 MB
|
|
|
|
Dynamical RAM for addusdens: 359.01 MB
|
|
|
|
Dynamical RAM for addusforce: 367.57 MB
|
|
|
|
Dynamical RAM for addusstress: 381.80 MB
|
|
|
|
Estimated static dynamical RAM per process > 199.84 MB
|
|
|
|
Estimated max dynamical RAM per process > 612.04 MB
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
../tempdir/srvo3.save/
|
|
|
|
|
|
Check: negative core charge= -0.000013
|
|
|
|
The initial density is read from file :
|
|
../tempdir/srvo3.save/charge-density
|
|
|
|
|
|
negative rho (up, down): 4.584E-05 0.000E+00
|
|
Starting wfcs from file
|
|
Calculation restarted from a previous run, expecting DMFT hdf5 archive
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 60.00 Ry beta= 0.20
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
427 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
44379 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.44E-09, avg # of iterations = 0.0
|
|
|
|
negative rho (up, down): 4.569E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
k = 0.0000 0.0000 0.0000:
|
|
|
|
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 0.8316 0.8316 0.8316 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.2000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.4000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.6000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.0000 0.8000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.0000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.2000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.4000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.6000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.2000 0.8000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.0000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.2000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.4000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.6000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.4000 0.8000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.0000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.2000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.4000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.6000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.6000 0.8000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.0000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.2000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.4000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.6000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.0000 0.8000 0.8000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.0000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.2000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.4000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.6000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.0000 0.8000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.0000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.2000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.4000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.6000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.2000 0.8000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.4000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.6000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.0000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.2000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.4000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.6000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.2000 0.8000 0.8000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.0000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.2000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.4000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.6000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.0000 0.8000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.2000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.0000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.2000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.4000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.6000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.4000 0.8000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.0000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.2000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.4000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.6000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.6000 0.8000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.4000 0.8000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.0000:
|
|
|
|
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 0.8230 0.0422 0.0422 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.2000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.4000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.6000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.0000 0.8000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.2000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.0000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.2000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.4000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.6000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.4000 0.8000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.0000:
|
|
|
|
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 0.0432 0.0420 0.0337 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.2000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.4000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.6000:
|
|
|
|
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 0.0301 0.0297 0.0297 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.6000 0.8000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.6000 0.8000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.0000:
|
|
|
|
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 0.8285 0.6667 0.6667 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.2000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.4000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.6000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.0000 0.8000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.0000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.2000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.4000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.6000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.2000 0.8000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.4000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.0000:
|
|
|
|
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 0.6028 0.0423 0.0410 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.2000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.4000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.6000:
|
|
|
|
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 0.0384 0.0375 0.0322 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.6000 0.8000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.0000:
|
|
|
|
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 0.7263 0.4615 0.0847 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.2000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.4000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.6000:
|
|
|
|
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 0.0628 0.0402 0.0393 -0.0000
|
|
-0.0000
|
|
|
|
k = 0.8000 0.8000 0.8000:
|
|
|
|
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 0.0831 0.0658 0.0658 -0.0000
|
|
-0.0000
|
|
|
|
the Fermi energy is 12.4120 ev
|
|
|
|
total energy = -316.77254752 Ry
|
|
estimated scf accuracy < 0.00003309 Ry
|
|
|
|
End of self-consistent calculation
|
|
|
|
convergence NOT achieved after 1 iterations: stopping
|
|
|
|
Writing config to output data dir ../tempdir/srvo3.save/
|
|
|
|
init_run : 2.51s CPU 3.35s WALL ( 1 calls)
|
|
electrons : 2.29s CPU 3.05s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.35s CPU 0.78s WALL ( 1 calls)
|
|
potinit : 0.13s CPU 0.16s WALL ( 1 calls)
|
|
hinit0 : 1.64s CPU 1.66s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.19s CPU 0.20s WALL ( 1 calls)
|
|
sum_band : 1.59s CPU 1.94s WALL ( 1 calls)
|
|
v_of_rho : 0.24s CPU 0.27s WALL ( 2 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
v_xc : 0.24s CPU 0.27s WALL ( 2 calls)
|
|
newd : 0.68s CPU 1.33s WALL ( 2 calls)
|
|
mix_rho : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.31s CPU 0.31s WALL ( 250 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
sum_band:loo : 1.16s CPU 1.17s WALL ( 1 calls)
|
|
sum_band:buf : 0.02s CPU 0.02s WALL ( 125 calls)
|
|
sum_band:ini : 0.16s CPU 0.16s WALL ( 125 calls)
|
|
sum_band:cal : 0.07s CPU 0.07s WALL ( 125 calls)
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 125 calls)
|
|
addusdens : 0.42s CPU 0.75s WALL ( 1 calls)
|
|
addusd:skk : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
addusd:dgemm : 0.07s CPU 0.32s WALL ( 3 calls)
|
|
addusd:qvan2 : 0.27s CPU 0.28s WALL ( 3 calls)
|
|
|
|
Called by *egterg:
|
|
|
|
Called by h_psi:
|
|
|
|
General routines
|
|
calbec : 0.07s CPU 0.07s WALL ( 125 calls)
|
|
fft : 0.04s CPU 0.04s WALL ( 26 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
fftw : 0.40s CPU 0.41s WALL ( 3125 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
davcio : 0.01s CPU 0.07s WALL ( 127 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 5.10s CPU 7.25s WALL
|
|
|
|
|
|
This run was terminated on: 13:43: 6 18Oct2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|