mirror of https://gitlab.com/QEF/q-e.git
1899 lines
85 KiB
Plaintext
1899 lines
85 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 7Jun2019 at 7:37:10
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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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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Reading input from ../reference/atoms.in
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Warning: card &IONS ignored
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Warning: card / ignored
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Warning: card &CELL ignored
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Warning: card / ignored
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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) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 111 111 33 7185 7185 1187
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Max 112 112 34 7194 7194 1196
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Sum 889 889 265 57493 57493 9545
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6511 a.u.
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unit-cell volume = 231.7877 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 150.0000 Ry
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charge density cutoff = 600.0000 Ry
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convergence threshold = 1.0E-09
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.651137 celldm(2)= 0.000000 celldm(3)= 2.660004
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.660004 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.375939 )
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PseudoPot. # 1 for C read from file:
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/home/giannozz/espresso/pseudo/C_ONCV_PBE-1.0.upf
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MD5 check sum: 40f8c33130f0afa4272e9dcc1c4fb0df
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Pseudo is Norm-conserving, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 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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atomic species valence mass pseudopotential
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C 4.00 10.80000 C ( 1.00)
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24 Sym. Ops., with inversion, found (12 have fractional translation)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
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( -1 -1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 5 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 6 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 7 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 7) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 8) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 9) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(10) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(10) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 12 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 13 inversion
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cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(14) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
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( -1 -1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s(17) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(18) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s(19) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 1 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(20) = ( 1 1 0 ) f =( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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( 0 0 -1 ) ( -0.5000000 )
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cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
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isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
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isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(23) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(23) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(24) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_6h(6/mmm)
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there are 12 classes
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the character table:
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E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00
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B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
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B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00
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E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00
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E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00
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A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
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B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00
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B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
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E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00
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E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
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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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2C6 5 6
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60 deg rotation - cryst. axis [0,0,1]
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2C3 7 8
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120 deg rotation - cryst. axis [0,0,1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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3C2' 4 12 11
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180 deg rotation - cart. axis [1,0,0]
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3C2'' 3 9 10
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180 deg rotation - cart. axis [0,1,0]
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i 13
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inversion
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2S3 17 18
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inv. 60 deg rotation - cryst. axis [0,0,1]
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2S6 19 20
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inv. 120 deg rotation - cryst. axis [0,0,1]
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s_h 14
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inv. 180 deg rotation - cart. axis [0,0,1]
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3s_d 16 24 23
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inv. 180 deg rotation - cart. axis [1,0,0]
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3s_v 15 21 22
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inv. 180 deg rotation - cart. axis [0,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 1.3300019 )
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4 C tau( 4) = ( 0.5000000 0.2886751 1.3300019 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 )
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3 C tau( 3) = ( 0.0000000 0.0000000 0.5000000 )
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4 C tau( 4) = ( 0.6666667 0.3333333 0.5000000 )
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number of k points= 90 gaussian smearing, width (Ry)= 0.0010
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0500000 0.0866025 0.0313283), wk = 0.0133333
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k( 2) = ( 0.0500000 0.0866025 0.0939848), wk = 0.0133333
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k( 3) = ( 0.0500000 0.0866025 0.1566414), wk = 0.0133333
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k( 4) = ( 0.0500000 0.2020726 0.0313283), wk = 0.0266667
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k( 5) = ( 0.0500000 0.2020726 0.0939848), wk = 0.0266667
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k( 6) = ( 0.0500000 0.2020726 0.1566414), wk = 0.0266667
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k( 7) = ( 0.0500000 0.3175426 0.0313283), wk = 0.0266667
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k( 8) = ( 0.0500000 0.3175426 0.0939848), wk = 0.0266667
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k( 9) = ( 0.0500000 0.3175426 0.1566414), wk = 0.0266667
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k( 10) = ( 0.0500000 0.4330127 0.0313283), wk = 0.0266667
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k( 11) = ( 0.0500000 0.4330127 0.0939848), wk = 0.0266667
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k( 12) = ( 0.0500000 0.4330127 0.1566414), wk = 0.0266667
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k( 13) = ( 0.0500000 0.5484828 0.0313283), wk = 0.0266667
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k( 14) = ( 0.0500000 0.5484828 0.0939848), wk = 0.0266667
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k( 15) = ( 0.0500000 0.5484828 0.1566414), wk = 0.0266667
|
|
k( 16) = ( 0.0500000 -0.4907477 0.0313283), wk = 0.0266667
|
|
k( 17) = ( 0.0500000 -0.4907477 0.0939848), wk = 0.0266667
|
|
k( 18) = ( 0.0500000 -0.4907477 0.1566414), wk = 0.0266667
|
|
k( 19) = ( 0.0500000 -0.3752777 0.0313283), wk = 0.0266667
|
|
k( 20) = ( 0.0500000 -0.3752777 0.0939848), wk = 0.0266667
|
|
k( 21) = ( 0.0500000 -0.3752777 0.1566414), wk = 0.0266667
|
|
k( 22) = ( 0.0500000 -0.2598076 0.0313283), wk = 0.0266667
|
|
k( 23) = ( 0.0500000 -0.2598076 0.0939848), wk = 0.0266667
|
|
k( 24) = ( 0.0500000 -0.2598076 0.1566414), wk = 0.0266667
|
|
k( 25) = ( 0.0500000 -0.1443376 0.0313283), wk = 0.0266667
|
|
k( 26) = ( 0.0500000 -0.1443376 0.0939848), wk = 0.0266667
|
|
k( 27) = ( 0.0500000 -0.1443376 0.1566414), wk = 0.0266667
|
|
k( 28) = ( 0.0500000 -0.0288675 0.0313283), wk = 0.0133333
|
|
k( 29) = ( 0.0500000 -0.0288675 0.0939848), wk = 0.0133333
|
|
k( 30) = ( 0.0500000 -0.0288675 0.1566414), wk = 0.0133333
|
|
k( 31) = ( 0.1500000 0.2598076 0.0313283), wk = 0.0133333
|
|
k( 32) = ( 0.1500000 0.2598076 0.0939848), wk = 0.0133333
|
|
k( 33) = ( 0.1500000 0.2598076 0.1566414), wk = 0.0133333
|
|
k( 34) = ( 0.1500000 0.3752777 0.0313283), wk = 0.0266667
|
|
k( 35) = ( 0.1500000 0.3752777 0.0939848), wk = 0.0266667
|
|
k( 36) = ( 0.1500000 0.3752777 0.1566414), wk = 0.0266667
|
|
k( 37) = ( 0.1500000 0.4907477 0.0313283), wk = 0.0266667
|
|
k( 38) = ( 0.1500000 0.4907477 0.0939848), wk = 0.0266667
|
|
k( 39) = ( 0.1500000 0.4907477 0.1566414), wk = 0.0266667
|
|
k( 40) = ( 0.1500000 0.6062178 0.0313283), wk = 0.0266667
|
|
k( 41) = ( 0.1500000 0.6062178 0.0939848), wk = 0.0266667
|
|
k( 42) = ( 0.1500000 0.6062178 0.1566414), wk = 0.0266667
|
|
k( 43) = ( 0.1500000 -0.4330127 0.0313283), wk = 0.0266667
|
|
k( 44) = ( 0.1500000 -0.4330127 0.0939848), wk = 0.0266667
|
|
k( 45) = ( 0.1500000 -0.4330127 0.1566414), wk = 0.0266667
|
|
k( 46) = ( 0.1500000 -0.3175426 0.0313283), wk = 0.0266667
|
|
k( 47) = ( 0.1500000 -0.3175426 0.0939848), wk = 0.0266667
|
|
k( 48) = ( 0.1500000 -0.3175426 0.1566414), wk = 0.0266667
|
|
k( 49) = ( 0.1500000 -0.2020726 0.0313283), wk = 0.0266667
|
|
k( 50) = ( 0.1500000 -0.2020726 0.0939848), wk = 0.0266667
|
|
k( 51) = ( 0.1500000 -0.2020726 0.1566414), wk = 0.0266667
|
|
k( 52) = ( 0.1500000 -0.0866025 0.0313283), wk = 0.0133333
|
|
k( 53) = ( 0.1500000 -0.0866025 0.0939848), wk = 0.0133333
|
|
k( 54) = ( 0.1500000 -0.0866025 0.1566414), wk = 0.0133333
|
|
k( 55) = ( 0.2500000 0.4330127 0.0313283), wk = 0.0133333
|
|
k( 56) = ( 0.2500000 0.4330127 0.0939848), wk = 0.0133333
|
|
k( 57) = ( 0.2500000 0.4330127 0.1566414), wk = 0.0133333
|
|
k( 58) = ( 0.2500000 0.5484828 0.0313283), wk = 0.0266667
|
|
k( 59) = ( 0.2500000 0.5484828 0.0939848), wk = 0.0266667
|
|
k( 60) = ( 0.2500000 0.5484828 0.1566414), wk = 0.0266667
|
|
k( 61) = ( 0.2500000 0.6639528 0.0313283), wk = 0.0266667
|
|
k( 62) = ( 0.2500000 0.6639528 0.0939848), wk = 0.0266667
|
|
k( 63) = ( 0.2500000 0.6639528 0.1566414), wk = 0.0266667
|
|
k( 64) = ( 0.2500000 -0.3752777 0.0313283), wk = 0.0266667
|
|
k( 65) = ( 0.2500000 -0.3752777 0.0939848), wk = 0.0266667
|
|
k( 66) = ( 0.2500000 -0.3752777 0.1566414), wk = 0.0266667
|
|
k( 67) = ( 0.2500000 -0.2598076 0.0313283), wk = 0.0266667
|
|
k( 68) = ( 0.2500000 -0.2598076 0.0939848), wk = 0.0266667
|
|
k( 69) = ( 0.2500000 -0.2598076 0.1566414), wk = 0.0266667
|
|
k( 70) = ( 0.2500000 -0.1443376 0.0313283), wk = 0.0133333
|
|
k( 71) = ( 0.2500000 -0.1443376 0.0939848), wk = 0.0133333
|
|
k( 72) = ( 0.2500000 -0.1443376 0.1566414), wk = 0.0133333
|
|
k( 73) = ( 0.3500000 0.6062178 0.0313283), wk = 0.0133333
|
|
k( 74) = ( 0.3500000 0.6062178 0.0939848), wk = 0.0133333
|
|
k( 75) = ( 0.3500000 0.6062178 0.1566414), wk = 0.0133333
|
|
k( 76) = ( 0.3500000 0.7216878 0.0313283), wk = 0.0266667
|
|
k( 77) = ( 0.3500000 0.7216878 0.0939848), wk = 0.0266667
|
|
k( 78) = ( 0.3500000 0.7216878 0.1566414), wk = 0.0266667
|
|
k( 79) = ( 0.3500000 -0.3175426 0.0313283), wk = 0.0266667
|
|
k( 80) = ( 0.3500000 -0.3175426 0.0939848), wk = 0.0266667
|
|
k( 81) = ( 0.3500000 -0.3175426 0.1566414), wk = 0.0266667
|
|
k( 82) = ( 0.3500000 -0.2020726 0.0313283), wk = 0.0133333
|
|
k( 83) = ( 0.3500000 -0.2020726 0.0939848), wk = 0.0133333
|
|
k( 84) = ( 0.3500000 -0.2020726 0.1566414), wk = 0.0133333
|
|
k( 85) = ( 0.4500000 0.7794229 0.0313283), wk = 0.0133333
|
|
k( 86) = ( 0.4500000 0.7794229 0.0939848), wk = 0.0133333
|
|
k( 87) = ( 0.4500000 0.7794229 0.1566414), wk = 0.0133333
|
|
k( 88) = ( 0.4500000 -0.2598076 0.0313283), wk = 0.0133333
|
|
k( 89) = ( 0.4500000 -0.2598076 0.0939848), wk = 0.0133333
|
|
k( 90) = ( 0.4500000 -0.2598076 0.1566414), wk = 0.0133333
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0500000 0.0500000 0.0833333), wk = 0.0133333
|
|
k( 2) = ( 0.0500000 0.0500000 0.2500000), wk = 0.0133333
|
|
k( 3) = ( 0.0500000 0.0500000 0.4166667), wk = 0.0133333
|
|
k( 4) = ( 0.0500000 0.1500000 0.0833333), wk = 0.0266667
|
|
k( 5) = ( 0.0500000 0.1500000 0.2500000), wk = 0.0266667
|
|
k( 6) = ( 0.0500000 0.1500000 0.4166667), wk = 0.0266667
|
|
k( 7) = ( 0.0500000 0.2500000 0.0833333), wk = 0.0266667
|
|
k( 8) = ( 0.0500000 0.2500000 0.2500000), wk = 0.0266667
|
|
k( 9) = ( 0.0500000 0.2500000 0.4166667), wk = 0.0266667
|
|
k( 10) = ( 0.0500000 0.3500000 0.0833333), wk = 0.0266667
|
|
k( 11) = ( 0.0500000 0.3500000 0.2500000), wk = 0.0266667
|
|
k( 12) = ( 0.0500000 0.3500000 0.4166667), wk = 0.0266667
|
|
k( 13) = ( 0.0500000 0.4500000 0.0833333), wk = 0.0266667
|
|
k( 14) = ( 0.0500000 0.4500000 0.2500000), wk = 0.0266667
|
|
k( 15) = ( 0.0500000 0.4500000 0.4166667), wk = 0.0266667
|
|
k( 16) = ( 0.0500000 -0.4500000 0.0833333), wk = 0.0266667
|
|
k( 17) = ( 0.0500000 -0.4500000 0.2500000), wk = 0.0266667
|
|
k( 18) = ( 0.0500000 -0.4500000 0.4166667), wk = 0.0266667
|
|
k( 19) = ( 0.0500000 -0.3500000 0.0833333), wk = 0.0266667
|
|
k( 20) = ( 0.0500000 -0.3500000 0.2500000), wk = 0.0266667
|
|
k( 21) = ( 0.0500000 -0.3500000 0.4166667), wk = 0.0266667
|
|
k( 22) = ( 0.0500000 -0.2500000 0.0833333), wk = 0.0266667
|
|
k( 23) = ( 0.0500000 -0.2500000 0.2500000), wk = 0.0266667
|
|
k( 24) = ( 0.0500000 -0.2500000 0.4166667), wk = 0.0266667
|
|
k( 25) = ( 0.0500000 -0.1500000 0.0833333), wk = 0.0266667
|
|
k( 26) = ( 0.0500000 -0.1500000 0.2500000), wk = 0.0266667
|
|
k( 27) = ( 0.0500000 -0.1500000 0.4166667), wk = 0.0266667
|
|
k( 28) = ( 0.0500000 -0.0500000 0.0833333), wk = 0.0133333
|
|
k( 29) = ( 0.0500000 -0.0500000 0.2500000), wk = 0.0133333
|
|
k( 30) = ( 0.0500000 -0.0500000 0.4166667), wk = 0.0133333
|
|
k( 31) = ( 0.1500000 0.1500000 0.0833333), wk = 0.0133333
|
|
k( 32) = ( 0.1500000 0.1500000 0.2500000), wk = 0.0133333
|
|
k( 33) = ( 0.1500000 0.1500000 0.4166667), wk = 0.0133333
|
|
k( 34) = ( 0.1500000 0.2500000 0.0833333), wk = 0.0266667
|
|
k( 35) = ( 0.1500000 0.2500000 0.2500000), wk = 0.0266667
|
|
k( 36) = ( 0.1500000 0.2500000 0.4166667), wk = 0.0266667
|
|
k( 37) = ( 0.1500000 0.3500000 0.0833333), wk = 0.0266667
|
|
k( 38) = ( 0.1500000 0.3500000 0.2500000), wk = 0.0266667
|
|
k( 39) = ( 0.1500000 0.3500000 0.4166667), wk = 0.0266667
|
|
k( 40) = ( 0.1500000 0.4500000 0.0833333), wk = 0.0266667
|
|
k( 41) = ( 0.1500000 0.4500000 0.2500000), wk = 0.0266667
|
|
k( 42) = ( 0.1500000 0.4500000 0.4166667), wk = 0.0266667
|
|
k( 43) = ( 0.1500000 -0.4500000 0.0833333), wk = 0.0266667
|
|
k( 44) = ( 0.1500000 -0.4500000 0.2500000), wk = 0.0266667
|
|
k( 45) = ( 0.1500000 -0.4500000 0.4166667), wk = 0.0266667
|
|
k( 46) = ( 0.1500000 -0.3500000 0.0833333), wk = 0.0266667
|
|
k( 47) = ( 0.1500000 -0.3500000 0.2500000), wk = 0.0266667
|
|
k( 48) = ( 0.1500000 -0.3500000 0.4166667), wk = 0.0266667
|
|
k( 49) = ( 0.1500000 -0.2500000 0.0833333), wk = 0.0266667
|
|
k( 50) = ( 0.1500000 -0.2500000 0.2500000), wk = 0.0266667
|
|
k( 51) = ( 0.1500000 -0.2500000 0.4166667), wk = 0.0266667
|
|
k( 52) = ( 0.1500000 -0.1500000 0.0833333), wk = 0.0133333
|
|
k( 53) = ( 0.1500000 -0.1500000 0.2500000), wk = 0.0133333
|
|
k( 54) = ( 0.1500000 -0.1500000 0.4166667), wk = 0.0133333
|
|
k( 55) = ( 0.2500000 0.2500000 0.0833333), wk = 0.0133333
|
|
k( 56) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0133333
|
|
k( 57) = ( 0.2500000 0.2500000 0.4166667), wk = 0.0133333
|
|
k( 58) = ( 0.2500000 0.3500000 0.0833333), wk = 0.0266667
|
|
k( 59) = ( 0.2500000 0.3500000 0.2500000), wk = 0.0266667
|
|
k( 60) = ( 0.2500000 0.3500000 0.4166667), wk = 0.0266667
|
|
k( 61) = ( 0.2500000 0.4500000 0.0833333), wk = 0.0266667
|
|
k( 62) = ( 0.2500000 0.4500000 0.2500000), wk = 0.0266667
|
|
k( 63) = ( 0.2500000 0.4500000 0.4166667), wk = 0.0266667
|
|
k( 64) = ( 0.2500000 -0.4500000 0.0833333), wk = 0.0266667
|
|
k( 65) = ( 0.2500000 -0.4500000 0.2500000), wk = 0.0266667
|
|
k( 66) = ( 0.2500000 -0.4500000 0.4166667), wk = 0.0266667
|
|
k( 67) = ( 0.2500000 -0.3500000 0.0833333), wk = 0.0266667
|
|
k( 68) = ( 0.2500000 -0.3500000 0.2500000), wk = 0.0266667
|
|
k( 69) = ( 0.2500000 -0.3500000 0.4166667), wk = 0.0266667
|
|
k( 70) = ( 0.2500000 -0.2500000 0.0833333), wk = 0.0133333
|
|
k( 71) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0133333
|
|
k( 72) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0133333
|
|
k( 73) = ( 0.3500000 0.3500000 0.0833333), wk = 0.0133333
|
|
k( 74) = ( 0.3500000 0.3500000 0.2500000), wk = 0.0133333
|
|
k( 75) = ( 0.3500000 0.3500000 0.4166667), wk = 0.0133333
|
|
k( 76) = ( 0.3500000 0.4500000 0.0833333), wk = 0.0266667
|
|
k( 77) = ( 0.3500000 0.4500000 0.2500000), wk = 0.0266667
|
|
k( 78) = ( 0.3500000 0.4500000 0.4166667), wk = 0.0266667
|
|
k( 79) = ( 0.3500000 -0.4500000 0.0833333), wk = 0.0266667
|
|
k( 80) = ( 0.3500000 -0.4500000 0.2500000), wk = 0.0266667
|
|
k( 81) = ( 0.3500000 -0.4500000 0.4166667), wk = 0.0266667
|
|
k( 82) = ( 0.3500000 -0.3500000 0.0833333), wk = 0.0133333
|
|
k( 83) = ( 0.3500000 -0.3500000 0.2500000), wk = 0.0133333
|
|
k( 84) = ( 0.3500000 -0.3500000 0.4166667), wk = 0.0133333
|
|
k( 85) = ( 0.4500000 0.4500000 0.0833333), wk = 0.0133333
|
|
k( 86) = ( 0.4500000 0.4500000 0.2500000), wk = 0.0133333
|
|
k( 87) = ( 0.4500000 0.4500000 0.4166667), wk = 0.0133333
|
|
k( 88) = ( 0.4500000 -0.4500000 0.0833333), wk = 0.0133333
|
|
k( 89) = ( 0.4500000 -0.4500000 0.2500000), wk = 0.0133333
|
|
k( 90) = ( 0.4500000 -0.4500000 0.4166667), wk = 0.0133333
|
|
|
|
Dense grid: 57493 G-vectors FFT dimensions: ( 40, 40, 100)
|
|
|
|
Dynamical RAM for wfc: 0.27 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 24.94 MB
|
|
|
|
Dynamical RAM for str. fact: 0.11 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.44 MB
|
|
|
|
Dynamical RAM for qrad: 0.42 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.81 MB
|
|
|
|
Dynamical RAM for rhoin: 0.27 MB
|
|
|
|
Dynamical RAM for rho*nmix: 1.75 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.47 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.07 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.01 MB
|
|
|
|
Dynamical RAM for psi: 1.10 MB
|
|
|
|
Dynamical RAM for hpsi: 1.10 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.56 MB
|
|
|
|
Estimated static dynamical RAM per process > 30.21 MB
|
|
|
|
Estimated max dynamical RAM per process > 32.48 MB
|
|
|
|
Estimated total dynamical RAM > 259.88 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.97213, renormalised to 16.00000
|
|
Starting wfcs are random
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 7.6
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -45.59379396 Ry
|
|
Harris-Foulkes estimate = -45.77302741 Ry
|
|
estimated scf accuracy < 0.37908354 Ry
|
|
|
|
iteration # 2 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-03, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -45.60547642 Ry
|
|
Harris-Foulkes estimate = -45.62143415 Ry
|
|
estimated scf accuracy < 0.03507251 Ry
|
|
|
|
iteration # 3 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-04, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
total energy = -45.61070297 Ry
|
|
Harris-Foulkes estimate = -45.61065898 Ry
|
|
estimated scf accuracy < 0.00095768 Ry
|
|
|
|
iteration # 4 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.99E-06, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 17.5 secs
|
|
|
|
total energy = -45.61077341 Ry
|
|
Harris-Foulkes estimate = -45.61079781 Ry
|
|
estimated scf accuracy < 0.00004229 Ry
|
|
|
|
iteration # 5 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-07, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
total energy = -45.61078320 Ry
|
|
Harris-Foulkes estimate = -45.61078378 Ry
|
|
estimated scf accuracy < 0.00000170 Ry
|
|
|
|
iteration # 6 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
total energy = -45.61078348 Ry
|
|
Harris-Foulkes estimate = -45.61078347 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
total energy = -45.61078349 Ry
|
|
Harris-Foulkes estimate = -45.61078349 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
iteration # 8 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-11, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 28.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0500 0.0866 0.0313 ( 7141 PWs) bands (ev):
|
|
|
|
-12.2084 -11.8631 -1.0967 1.0243 3.5676 3.5972 3.8681 3.8928
|
|
12.1170 15.7586 15.8506 16.3433 16.4050 18.0165 18.3136 18.4454
|
|
20.1509 20.4044 27.0271 30.1976
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.0866 0.0940 ( 7148 PWs) bands (ev):
|
|
|
|
-12.1650 -11.9125 -0.8542 0.6825 3.5718 3.5935 3.8711 3.8892
|
|
12.8208 15.7605 15.8408 16.3511 16.3963 17.2750 18.0614 18.2726
|
|
20.1886 20.3743 28.3171 30.2657
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.0866 0.1566 ( 7149 PWs) bands (ev):
|
|
|
|
-12.0879 -11.9956 -0.4116 0.1454 3.5790 3.5869 3.8765 3.8831
|
|
14.0641 15.5472 15.8279 15.8935 16.3649 16.3815 18.1258 18.2034
|
|
20.2510 20.3188 29.9401 30.4328
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.2021 0.0313 ( 7170 PWs) bands (ev):
|
|
|
|
-11.6137 -11.2806 -0.3753 1.6897 1.6990 1.7707 2.8579 2.9064
|
|
12.8290 15.7955 16.0124 16.1701 16.6136 18.2320 18.3213 18.9474
|
|
21.3535 21.7076 27.4952 28.1713
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.2021 0.0940 ( 7175 PWs) bands (ev):
|
|
|
|
-11.5717 -11.3281 -0.1383 1.3601 1.7067 1.7608 2.8642 2.8997
|
|
13.5068 15.7881 15.9703 16.2530 16.5703 17.8644 18.2493 18.3104
|
|
21.3993 21.6589 28.1820 28.4191
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.2021 0.1566 ( 7172 PWs) bands (ev):
|
|
|
|
-11.4973 -11.4082 0.2942 0.8375 1.7238 1.7436 2.8753 2.8883
|
|
14.6863 15.7199 15.9341 16.2623 16.4419 16.5829 18.2678 18.2909
|
|
21.4791 21.5744 28.5320 28.7108
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.3175 0.0313 ( 7189 PWs) bands (ev):
|
|
|
|
-10.5542 -10.2427 -0.8386 -0.7114 0.8946 1.7859 1.8495 2.8478
|
|
13.4426 14.1028 14.2147 15.4342 15.8057 19.7546 20.9066 21.1973
|
|
23.0100 23.9050 25.4877 27.8441
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.3175 0.0940 ( 7190 PWs) bands (ev):
|
|
|
|
-10.5148 -10.2869 -0.8219 -0.7289 1.1206 1.7943 1.8409 2.5380
|
|
13.5110 14.0904 14.7383 15.4777 15.8103 18.8108 20.9612 21.1680
|
|
23.0872 23.7254 25.7591 27.2795
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.3175 0.1566 ( 7183 PWs) bands (ev):
|
|
|
|
-10.4449 -10.3616 -0.7928 -0.7588 1.5319 1.8090 1.8260 2.0464
|
|
13.6754 13.8892 15.4617 15.5399 16.1667 17.4437 21.0369 21.1117
|
|
23.2422 23.4719 26.1948 26.7156
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.4330 0.0313 ( 7191 PWs) bands (ev):
|
|
|
|
-9.0555 -8.7751 -3.4577 -3.2830 1.0060 1.0763 2.6256 4.3269
|
|
10.6110 11.6600 15.0093 15.3877 16.0650 20.6760 21.6761 23.5804
|
|
24.2743 24.9938 26.3503 27.3650
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.4330 0.0940 ( 7198 PWs) bands (ev):
|
|
|
|
-9.0198 -8.8147 -3.4351 -3.3073 1.0153 1.0668 2.8290 4.0684
|
|
10.7132 11.4857 15.0708 15.3580 16.6308 19.9485 21.9717 23.3654
|
|
24.4217 24.9610 26.1485 26.9543
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.4330 0.1566 ( 7189 PWs) bands (ev):
|
|
|
|
-8.9566 -8.8816 -3.3953 -3.3486 1.0315 1.0504 3.1959 3.6474
|
|
10.9235 11.2077 15.1677 15.2744 17.6413 18.8426 22.3986 22.9159
|
|
24.6192 24.8075 26.2617 26.6242
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.5485 0.0313 ( 7206 PWs) bands (ev):
|
|
|
|
-7.2519 -7.0463 -5.7350 -5.5622 0.6537 0.7264 4.3757 5.2813
|
|
8.8769 9.6446 14.8260 15.2869 18.2682 19.5037 21.5154 22.5122
|
|
26.2949 26.8032 27.1071 28.1439
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.5485 0.0940 ( 7201 PWs) bands (ev):
|
|
|
|
-7.2243 -7.0736 -5.7148 -5.5880 0.6634 0.7166 4.5185 5.1953
|
|
8.8780 9.4559 14.8845 15.2222 18.7337 19.8227 21.2392 22.3951
|
|
25.7802 26.6727 27.1400 27.9039
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500 0.5485 0.1566 ( 7200 PWs) bands (ev):
|
|
|
|
-7.1765 -7.1213 -5.6774 -5.6308 0.6801 0.6996 4.7576 5.0105
|
|
8.9680 9.1853 14.9880 15.1116 19.4511 20.0150 21.1551 21.8311
|
|
25.7901 26.3143 27.2059 27.4178
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.4907 0.0313 ( 7197 PWs) bands (ev):
|
|
|
|
-8.1639 -7.9051 -4.6865 -4.4942 0.7722 0.8441 3.5742 4.9909
|
|
9.4692 10.4997 14.8908 15.3329 17.0956 20.6608 21.2008 22.9566
|
|
25.5162 26.1508 27.0258 27.5595
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.4907 0.0940 ( 7188 PWs) bands (ev):
|
|
|
|
-8.1307 -7.9414 -4.6619 -4.5211 0.7818 0.8344 3.7551 4.7948
|
|
9.5458 10.3091 14.9489 15.2727 17.6387 20.3707 21.3073 22.8626
|
|
25.4002 26.0026 26.6541 27.5353
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.4907 0.1566 ( 7207 PWs) bands (ev):
|
|
|
|
-8.0723 -8.0030 -4.6184 -4.5668 0.7983 0.8176 4.0758 4.4572
|
|
9.7325 10.0148 15.0497 15.1683 18.5532 19.5684 21.7803 22.4109
|
|
25.4903 25.7668 26.7410 27.1263
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.3753 0.0313 ( 7188 PWs) bands (ev):
|
|
|
|
-9.8570 -9.5598 -2.1616 -2.0097 1.3480 1.4156 1.7132 3.5690
|
|
11.9931 12.9273 14.8728 15.2505 15.6874 20.2183 21.8341 22.7505
|
|
23.8249 24.4270 25.1970 27.6094
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.3753 0.0940 ( 7178 PWs) bands (ev):
|
|
|
|
-9.8192 -9.6018 -2.1418 -2.0306 1.3569 1.4065 1.9301 3.2785
|
|
12.0886 12.7779 15.2035 15.3748 15.8735 19.3755 21.9970 22.6597
|
|
23.8116 24.3312 25.4226 26.8711
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.3753 0.1566 ( 7186 PWs) bands (ev):
|
|
|
|
-9.7525 -9.6729 -2.1071 -2.0664 1.3725 1.3907 2.3237 2.8138
|
|
12.2820 12.5358 15.3281 15.4100 16.8119 18.1114 22.2331 22.4774
|
|
23.8862 24.0873 25.8462 26.3290
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.2598 0.0313 ( 7181 PWs) bands (ev):
|
|
|
|
-11.1410 -10.8175 0.1942 0.4675 0.5687 2.2145 2.2999 2.3574
|
|
13.3947 14.8718 15.4577 15.6432 15.9448 19.3194 19.5526 19.6856
|
|
22.1938 22.7400 26.7082 27.7599
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.2598 0.0940 ( 7179 PWs) bands (ev):
|
|
|
|
-11.1001 -10.8636 0.4249 0.4814 0.5560 1.8918 2.3075 2.3496
|
|
14.0323 14.9545 15.3438 15.6824 15.9531 18.2990 19.5738 19.6700
|
|
22.2584 22.6572 26.8851 27.8941
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.2598 0.1566 ( 7177 PWs) bands (ev):
|
|
|
|
-11.0277 -10.9412 0.5037 0.5304 0.8513 1.3821 2.3207 2.3361
|
|
14.9091 15.1621 15.3031 15.7135 15.9998 16.8795 19.6065 19.6416
|
|
22.3738 22.5199 27.2207 27.6262
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.1443 0.0313 ( 7153 PWs) bands (ev):
|
|
|
|
-11.9701 -11.6296 -0.8070 1.2933 2.7649 2.8125 3.4085 3.4440
|
|
12.4018 15.8429 15.9825 17.1307 17.1990 17.2426 17.5899 18.6490
|
|
20.6338 20.9084 27.2357 29.8160
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.1443 0.0940 ( 7162 PWs) bands (ev):
|
|
|
|
-11.9272 -11.6783 -0.5666 0.9553 2.7714 2.8062 3.4130 3.4390
|
|
13.0961 15.8420 15.9663 17.1376 17.1860 17.2883 17.4940 17.5831
|
|
20.6716 20.8733 28.3653 29.9109
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.1443 0.1566 ( 7167 PWs) bands (ev):
|
|
|
|
-11.8512 -11.7601 -0.1279 0.4238 2.7826 2.7954 3.4210 3.4306
|
|
14.3180 15.6747 15.9495 16.1151 17.1532 17.1702 17.3848 17.4766
|
|
20.7363 20.8104 29.5423 29.9474
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.0289 0.0313 ( 7144 PWs) bands (ev):
|
|
|
|
-12.3278 -11.9800 -1.2421 0.8890 4.0073 4.0372 4.1219 4.1497
|
|
11.9751 15.6762 15.7501 15.9048 15.9661 18.3160 18.4542 18.6996
|
|
19.9306 20.1773 26.9097 29.8560
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.0289 0.0940 ( 7143 PWs) bands (ev):
|
|
|
|
-12.2842 -12.0298 -0.9986 0.5452 4.0113 4.0332 4.1256 4.1459
|
|
12.6835 15.6821 15.7409 15.9127 15.9576 17.1516 18.4686 18.6590
|
|
19.9697 20.1496 28.2580 29.9163
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0500-0.0289 0.1566 ( 7151 PWs) bands (ev):
|
|
|
|
-12.2065 -12.1135 -0.5540 0.0055 4.0182 4.0262 4.1320 4.1395
|
|
13.9371 15.4807 15.7264 15.7437 15.9266 15.9431 18.5242 18.5936
|
|
20.0321 20.0976 29.9742 30.1452
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.2598 0.0313 ( 7186 PWs) bands (ev):
|
|
|
|
-10.7886 -10.4724 0.1258 0.1857 0.6179 1.3789 1.4219 2.6013
|
|
13.8316 14.1886 14.6955 16.9206 17.1554 18.6020 18.7678 19.4531
|
|
23.6285 23.9974 24.9690 27.5962
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.2598 0.0940 ( 7187 PWs) bands (ev):
|
|
|
|
-10.7486 -10.5173 0.1342 0.1778 0.8469 1.3838 1.4153 2.2856
|
|
14.2516 14.4483 14.6468 16.9293 17.1610 18.5264 18.6172 18.7493
|
|
23.5920 23.9087 25.2633 26.8695
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.2598 0.1566 ( 7180 PWs) bands (ev):
|
|
|
|
-10.6777 -10.5931 0.1484 0.1643 1.2636 1.3929 1.4045 1.7857
|
|
14.3624 14.4928 15.5940 16.7369 17.1689 17.3860 18.6513 18.6992
|
|
23.6268 23.7557 25.7196 26.2587
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.3753 0.0313 ( 7176 PWs) bands (ev):
|
|
|
|
-9.5130 -9.2229 -2.0562 -1.9287 0.1077 0.1925 2.1249 3.9427
|
|
11.7063 12.4197 15.3754 17.0038 17.4730 19.8637 20.1435 20.8436
|
|
22.4478 25.4244 26.4027 26.9669
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.3753 0.0940 ( 7188 PWs) bands (ev):
|
|
|
|
-9.4761 -9.2639 -2.0394 -1.9461 0.1185 0.1806 2.3379 3.6590
|
|
11.7937 12.3176 15.9295 17.0466 17.4431 19.2048 20.2494 20.7424
|
|
22.6482 24.8150 26.0535 27.0106
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.3753 0.1566 ( 7192 PWs) bands (ev):
|
|
|
|
-9.4109 -9.3333 -2.0100 -1.9759 0.1376 0.1603 2.7242 3.2044
|
|
11.9531 12.1454 16.7826 17.0914 17.4805 18.2187 20.3914 20.5746
|
|
23.0736 23.7921 26.4675 26.8580
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.4907 0.0313 ( 7202 PWs) bands (ev):
|
|
|
|
-7.8372 -7.5857 -4.4321 -4.2516 -0.5548 -0.4508 3.9824 5.3879
|
|
9.3548 10.1957 16.6843 17.1579 17.5285 20.0322 20.5974 21.0421
|
|
23.6502 25.5154 26.6184 28.3230
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.4907 0.0940 ( 7207 PWs) bands (ev):
|
|
|
|
-7.8049 -7.6209 -4.4089 -4.2768 -0.5413 -0.4651 4.1610 5.1920
|
|
9.4278 10.0530 16.7489 17.1062 17.8781 19.5514 20.7804 21.6493
|
|
23.4485 24.8085 26.4001 28.1803
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.4907 0.1566 ( 7202 PWs) bands (ev):
|
|
|
|
-7.7480 -7.6807 -4.3680 -4.3196 -0.5175 -0.4897 4.4781 4.8561
|
|
9.5916 9.8237 16.8550 16.9860 18.4498 19.0340 21.2292 21.8376
|
|
23.3789 23.9514 26.7359 27.4146
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.6062 0.0313 ( 7211 PWs) bands (ev):
|
|
|
|
-6.9400 -6.7411 -5.4468 -5.2833 -0.6845 -0.5777 4.8004 5.7036
|
|
8.8035 9.3384 16.6224 17.1812 18.5466 19.5690 20.3396 20.6632
|
|
24.7201 25.6869 26.8322 28.1833
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.6062 0.0940 ( 7203 PWs) bands (ev):
|
|
|
|
-6.9133 -6.7675 -5.4276 -5.3077 -0.6706 -0.5924 4.9431 5.6191
|
|
8.7916 9.2036 16.6824 17.0871 18.7042 19.3869 20.4973 21.4141
|
|
24.1436 25.2775 26.7237 27.6590
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500 0.6062 0.1566 ( 7199 PWs) bands (ev):
|
|
|
|
-6.8670 -6.8136 -5.3922 -5.3482 -0.6462 -0.6176 5.1823 5.4352
|
|
8.8476 9.0059 16.7917 16.9375 18.9135 19.1782 21.1098 21.8141
|
|
23.7765 24.5237 26.7844 27.0718
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.4330 0.0313 ( 7184 PWs) bands (ev):
|
|
|
|
-8.7186 -8.4454 -3.2589 -3.1003 -0.2931 -0.1956 3.0325 4.7028
|
|
10.4401 11.2744 16.3078 16.8517 17.3835 20.0031 20.7490 21.5857
|
|
22.2856 25.3806 26.4855 27.9992
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.4330 0.0940 ( 7197 PWs) bands (ev):
|
|
|
|
-8.6837 -8.4839 -3.2382 -3.1222 -0.2805 -0.2091 3.2323 4.4490
|
|
10.5343 11.1490 16.7243 16.9152 17.3925 19.4537 20.9216 21.7100
|
|
22.3843 24.5992 26.2894 28.0970
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.4330 0.1566 ( 7203 PWs) bands (ev):
|
|
|
|
-8.6222 -8.5491 -3.2020 -3.1595 -0.2583 -0.2322 3.5926 4.0358
|
|
10.7140 10.9403 16.9631 17.0374 17.8348 18.6817 21.1896 21.5488
|
|
22.7978 23.5274 26.8548 27.5979
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.3175 0.0313 ( 7188 PWs) bands (ev):
|
|
|
|
-10.2052 -9.9009 -0.8971 -0.8086 0.6638 0.7264 1.3124 3.2272
|
|
12.9865 13.5722 14.5416 17.1169 17.4748 19.2010 19.5731 19.7114
|
|
23.5496 24.8336 25.3457 27.0797
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.3175 0.0940 ( 7193 PWs) bands (ev):
|
|
|
|
-10.1667 -9.9441 -0.8851 -0.8203 0.6713 0.7173 1.5346 2.9246
|
|
13.0607 13.4881 15.1521 17.1433 17.4584 18.8683 19.2906 19.5256
|
|
23.5975 24.8915 25.2206 26.2842
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.3175 0.1566 ( 7188 PWs) bands (ev):
|
|
|
|
-10.0984 -10.0170 -0.8644 -0.8407 0.6851 0.7019 1.9386 2.4433
|
|
13.1931 13.3494 16.1856 17.0727 17.4453 17.7913 19.3440 19.4384
|
|
23.8311 24.3135 25.5577 25.9079
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.2021 0.0313 ( 7189 PWs) bands (ev):
|
|
|
|
-11.2590 -10.9331 0.0529 0.9691 1.0366 2.0859 2.1682 2.2146
|
|
13.2598 15.2584 15.7299 16.3115 16.5462 18.3935 18.5480 19.1876
|
|
22.3887 22.7237 26.5314 27.6678
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.2021 0.0940 ( 7183 PWs) bands (ev):
|
|
|
|
-11.2178 -10.9795 0.2863 0.9782 1.0279 1.7609 2.1740 2.2080
|
|
13.9217 15.3100 15.6473 16.3353 16.5523 18.1544 18.4275 18.5285
|
|
22.4185 22.6689 26.7250 27.7477
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.2021 0.1566 ( 7180 PWs) bands (ev):
|
|
|
|
-11.1449 -11.0578 0.7115 0.9931 1.0132 1.2485 2.1843 2.1967
|
|
15.0583 15.4121 15.5311 16.2333 16.5564 16.8475 18.4540 18.4941
|
|
22.4835 22.5768 27.0699 27.4731
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.0866 0.0313 ( 7163 PWs) bands (ev):
|
|
|
|
-11.8511 -11.5131 -0.6627 1.4268 2.3240 2.3929 3.2817 3.3282
|
|
12.5433 15.6507 15.8359 16.8543 17.2503 17.7513 17.8105 18.7599
|
|
20.7920 21.1226 27.3309 29.4308
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.0866 0.0940 ( 7170 PWs) bands (ev):
|
|
|
|
-11.8086 -11.5614 -0.4234 1.0908 2.3332 2.3836 3.2879 3.3219
|
|
13.2318 15.6562 15.8125 16.9105 17.1840 17.6637 17.7589 17.8023
|
|
20.8383 21.0800 28.3718 29.5633
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.1500-0.0866 0.1566 ( 7176 PWs) bands (ev):
|
|
|
|
-11.7330 -11.6427 0.0132 0.5622 2.3491 2.3676 3.2987 3.3111
|
|
14.4371 15.5833 15.7914 16.1454 17.0221 17.1342 17.7723 17.7882
|
|
20.9161 21.0045 29.3474 29.6625
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.4330 0.0313 ( 7197 PWs) bands (ev):
|
|
|
|
-8.0532 -7.7947 -3.2613 -3.1711 -1.6983 -1.6319 3.8083 5.3829
|
|
9.7864 10.4570 17.1084 19.0561 19.3810 19.5226 20.0708 20.3958
|
|
20.4567 25.8398 26.2256 26.9647
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.4330 0.0940 ( 7194 PWs) bands (ev):
|
|
|
|
-8.0201 -7.8310 -3.2485 -3.1824 -1.6915 -1.6427 3.9984 5.1464
|
|
9.8771 10.3652 17.3806 18.6198 19.4435 19.7091 20.0071 20.3811
|
|
20.8960 24.3465 26.6000 27.6493
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.4330 0.1566 ( 7209 PWs) bands (ev):
|
|
|
|
-7.9618 -7.8926 -3.2268 -3.2026 -1.6781 -1.6602 4.3404 4.7589
|
|
10.0325 10.2103 17.7506 18.1577 19.7050 19.8033 19.9997 20.1880
|
|
21.6873 22.8584 27.2493 27.8578
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.5485 0.0313 ( 7213 PWs) bands (ev):
|
|
|
|
-6.3266 -6.1393 -4.9807 -4.8473 -2.4821 -2.3637 5.6186 6.5264
|
|
8.2590 8.7110 18.6660 18.7845 19.0515 19.4874 20.0090 20.2055
|
|
23.2469 24.6638 26.1011 27.1092
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.5485 0.0940 ( 7218 PWs) bands (ev):
|
|
|
|
-6.3015 -6.1641 -4.9647 -4.8668 -2.4676 -2.3808 5.7632 6.4463
|
|
8.2716 8.6018 18.0699 18.2458 19.3233 20.0998 20.3175 21.0118
|
|
22.9374 24.2015 26.1538 26.8507
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.5485 0.1566 ( 7211 PWs) bands (ev):
|
|
|
|
-6.2578 -6.2075 -4.9354 -4.8995 -2.4414 -2.4096 6.0064 6.2635
|
|
8.3305 8.4517 17.7952 17.8725 19.6630 19.9324 21.2209 21.9129
|
|
22.5069 23.3513 26.3026 26.5658
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.6640 0.0313 ( 7210 PWs) bands (ev):
|
|
|
|
-7.1951 -6.9588 -4.1029 -3.9766 -2.2409 -2.1459 4.7546 6.1148
|
|
8.8277 9.5244 18.0408 18.9229 19.1914 19.5353 20.0892 20.2358
|
|
21.8587 25.3069 26.0965 26.9592
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.6640 0.0940 ( 7216 PWs) bands (ev):
|
|
|
|
-7.1647 -6.9918 -4.0859 -3.9934 -2.2300 -2.1603 4.9266 5.9233
|
|
8.9138 9.4209 17.9019 18.4158 19.3419 20.0758 20.1722 20.7799
|
|
21.7475 24.3590 26.2022 27.1935
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.6640 0.1566 ( 7210 PWs) bands (ev):
|
|
|
|
-7.1111 -7.0478 -4.0565 -4.0226 -2.2096 -2.1841 5.2322 5.5972
|
|
9.0678 9.2525 17.8364 18.0103 19.6936 19.9663 20.7784 21.2350
|
|
21.8945 23.0175 26.6807 27.1633
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.3753 0.0313 ( 7189 PWs) bands (ev):
|
|
|
|
-8.8316 -8.5559 -2.6205 -2.5110 -0.8680 -0.7869 2.9184 4.6329
|
|
10.7694 11.4358 16.1974 18.1403 18.7335 19.6219 19.8574 20.5868
|
|
21.1787 25.8662 26.3668 27.4562
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.3753 0.0940 ( 7196 PWs) bands (ev):
|
|
|
|
-8.7965 -8.5947 -2.6057 -2.5254 -0.8584 -0.7990 3.1216 4.3692
|
|
10.8573 11.3443 16.6600 18.1428 18.6970 19.1860 19.9344 20.4628
|
|
21.5380 24.4611 26.6419 28.1247
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.3753 0.1566 ( 7200 PWs) bands (ev):
|
|
|
|
-8.7343 -8.6606 -2.5800 -2.5506 -0.8408 -0.8190 3.4889 3.9429
|
|
11.0108 11.1888 17.3804 17.9884 18.6442 18.7384 20.0632 20.2757
|
|
22.1555 23.1172 27.2805 27.9690
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.2598 0.0313 ( 7186 PWs) bands (ev):
|
|
|
|
-10.0889 -9.7869 -1.4696 -1.3384 1.0435 1.1185 1.4466 3.3422
|
|
12.5985 13.3607 14.6694 16.0460 16.4513 19.8971 20.5313 21.0879
|
|
23.8936 24.3876 25.3255 27.2815
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.2598 0.0940 ( 7196 PWs) bands (ev):
|
|
|
|
-10.0506 -9.8297 -1.4524 -1.3564 1.0533 1.1082 1.6671 3.0435
|
|
12.6824 13.2454 15.2697 16.0907 16.4401 19.0635 20.6261 21.0214
|
|
23.8303 24.5527 25.3015 26.4791
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.2598 0.1566 ( 7183 PWs) bands (ev):
|
|
|
|
-9.9828 -9.9020 -1.4224 -1.3872 1.0704 1.0905 2.0677 2.5676
|
|
12.8468 13.0543 16.0449 16.1536 16.6779 17.8248 20.7570 20.9016
|
|
23.9578 24.2822 25.5965 26.0068
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.1443 0.0313 ( 7191 PWs) bands (ev):
|
|
|
|
-10.9056 -10.5870 -0.1772 -0.0596 0.4757 2.2162 2.2742 2.4697
|
|
13.6639 14.2373 14.9336 15.2899 15.6310 19.5365 20.7418 20.7949
|
|
22.1024 22.9728 26.5394 27.8944
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.1443 0.0940 ( 7183 PWs) bands (ev):
|
|
|
|
-10.8653 -10.6323 -0.1619 -0.0758 0.7058 2.1521 2.2239 2.2664
|
|
14.1269 14.4930 14.8066 15.3315 15.6406 18.5362 20.7484 20.7872
|
|
22.2165 22.8453 26.7108 27.9286
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500-0.1443 0.1566 ( 7186 PWs) bands (ev):
|
|
|
|
-10.7939 -10.7087 -0.1350 -0.1035 1.1246 1.6494 2.2373 2.2529
|
|
14.3943 14.6092 15.2596 15.3848 15.8773 17.1166 20.7601 20.7743
|
|
22.4068 22.6351 27.0611 27.5258
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.6062 0.0313 ( 7231 PWs) bands (ev):
|
|
|
|
-5.6619 -5.5468 -5.0745 -5.0460 -3.1634 -3.0962 6.3501 7.0250
|
|
7.6157 8.2133 18.4718 18.5184 19.5414 19.9577 19.9950 21.6970
|
|
23.0538 23.6749 25.4795 27.4189
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.6062 0.0940 ( 7214 PWs) bands (ev):
|
|
|
|
-5.6427 -5.5575 -5.0747 -5.0549 -3.1570 -3.1078 6.4994 7.0196
|
|
7.6324 8.0366 17.8986 17.9708 19.9356 20.7117 20.9702 21.5195
|
|
22.7732 23.4285 25.6206 26.8343
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.6062 0.1566 ( 7218 PWs) bands (ev):
|
|
|
|
-5.6116 -5.5800 -5.0727 -5.0659 -3.1441 -3.1260 6.7389 6.9431
|
|
7.6800 7.8117 17.5658 17.5980 20.5489 21.1308 21.5125 22.0032
|
|
22.2557 22.8885 25.8899 26.3006
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.7217 0.0313 ( 7207 PWs) bands (ev):
|
|
|
|
-7.1010 -6.8726 -4.7648 -4.5938 -1.5352 -1.4163 4.7840 5.9672
|
|
8.8037 9.4374 17.8627 18.1909 18.6674 19.4182 19.8607 20.3291
|
|
23.4117 25.2784 26.7113 27.3731
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.7217 0.0940 ( 7206 PWs) bands (ev):
|
|
|
|
-7.0714 -6.9043 -4.7430 -4.6178 -1.5200 -1.4329 4.9455 5.8206
|
|
8.8463 9.3213 17.8934 18.0563 18.6750 19.0551 20.2565 21.2129
|
|
23.1388 24.5981 26.4068 27.4671
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500 0.7217 0.1566 ( 7202 PWs) bands (ev):
|
|
|
|
-7.0195 -6.9583 -4.7044 -4.6586 -1.4931 -1.4612 5.2270 5.5504
|
|
8.9608 9.1386 17.8888 17.9293 18.7333 18.8457 21.0584 21.7897
|
|
22.8620 23.6019 26.6058 27.0682
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.3175 0.0313 ( 7186 PWs) bands (ev):
|
|
|
|
-8.4944 -8.2266 -3.9931 -3.8131 0.3321 0.4178 3.2552 4.8305
|
|
9.9555 10.9399 15.6731 16.0972 16.7249 20.5185 21.1132 22.3008
|
|
23.9520 25.4752 26.7333 27.8890
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.3175 0.0940 ( 7195 PWs) bands (ev):
|
|
|
|
-8.4602 -8.2643 -3.9699 -3.8381 0.3434 0.4061 3.4478 4.5983
|
|
10.0483 10.7755 15.7353 16.0526 17.2328 19.9298 21.3958 22.4494
|
|
23.9040 25.0811 26.3143 27.7775
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.3175 0.1566 ( 7205 PWs) bands (ev):
|
|
|
|
-8.3998 -8.3281 -3.9290 -3.8807 0.3630 0.3860 3.7932 4.2133
|
|
10.2440 10.5123 15.8372 15.9544 18.1090 19.0891 21.7685 22.2575
|
|
24.0661 24.4897 26.6156 27.2394
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.2021 0.0313 ( 7185 PWs) bands (ev):
|
|
|
|
-9.5114 -9.2214 -2.8395 -2.6742 1.3588 1.4226 2.1083 3.9009
|
|
11.3043 12.3369 14.8156 15.1189 15.5986 20.5242 22.1796 24.1292
|
|
24.1709 24.3930 25.2464 27.9355
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.2021 0.0940 ( 7190 PWs) bands (ev):
|
|
|
|
-9.4746 -9.2624 -2.8180 -2.6970 1.3672 1.4139 2.3196 3.6234
|
|
11.4068 12.1671 14.8873 15.1431 16.1336 19.7083 22.4532 23.9749
|
|
24.1334 24.1638 25.6081 27.1786
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.3500-0.2021 0.1566 ( 7194 PWs) bands (ev):
|
|
|
|
-9.4093 -9.3317 -2.7804 -2.7361 1.3820 1.3991 2.7023 3.1765
|
|
11.6160 11.8955 14.9827 15.0804 17.1853 18.4762 22.8828 23.4205
|
|
24.1416 24.1528 26.0747 26.5809
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500 0.7794 0.0313 ( 7203 PWs) bands (ev):
|
|
|
|
-6.8759 -6.7465 -5.8300 -5.7354 0.0896 0.1780 4.6928 5.4397
|
|
8.8165 9.3848 15.5480 16.0391 18.9208 19.0159 21.0453 21.5576
|
|
25.6270 26.2948 26.8936 28.5241
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500 0.7794 0.0940 ( 7194 PWs) bands (ev):
|
|
|
|
-6.8556 -6.7601 -5.8238 -5.7536 0.1012 0.1659 4.8233 5.3849
|
|
8.7884 9.2227 15.6079 15.9675 19.1613 19.3415 20.8883 21.8554
|
|
24.8910 26.0748 26.9704 27.8955
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500 0.7794 0.1566 ( 7220 PWs) bands (ev):
|
|
|
|
-6.8221 -6.7868 -5.8077 -5.7817 0.1215 0.1452 5.0357 5.2470
|
|
8.8298 8.9957 15.7150 15.8465 19.4401 19.6567 21.0568 21.7353
|
|
24.7024 25.4233 27.0651 27.2966
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500-0.2598 0.0313 ( 7199 PWs) bands (ev):
|
|
|
|
-7.7382 -7.4953 -5.2883 -5.0929 0.8968 0.9631 3.9649 5.1487
|
|
9.0890 10.0421 14.5890 15.0369 17.6284 20.1070 21.5363 23.0916
|
|
26.8024 26.8188 26.9834 28.0604
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500-0.2598 0.0940 ( 7195 PWs) bands (ev):
|
|
|
|
-7.7069 -7.5290 -5.2636 -5.1206 0.9056 0.9541 4.1286 5.0045
|
|
9.1327 9.8430 14.6470 14.9751 18.1581 20.3296 21.2365 22.8244
|
|
26.6089 26.8022 26.8150 27.5731
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.4500-0.2598 0.1566 ( 7193 PWs) bands (ev):
|
|
|
|
-7.6517 -7.5866 -5.2198 -5.1674 0.9209 0.9387 4.4128 4.7366
|
|
9.2820 9.5464 14.7485 14.8687 19.0396 19.9654 21.4492 22.1841
|
|
26.6414 26.8048 26.8097 27.0844
|
|
|
|
occupation numbers
|
|
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 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
the Fermi energy is 7.3800 ev
|
|
|
|
! total energy = -45.61078349 Ry
|
|
Harris-Foulkes estimate = -45.61078349 Ry
|
|
estimated scf accuracy < 6.5E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.36473454 Ry
|
|
hartree contribution = 12.75230377 Ry
|
|
xc contribution = -14.05657501 Ry
|
|
ewald contribution = -34.94177771 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000009 0.00000005 0.00000000
|
|
atom 2 type 1 force = 0.00000009 -0.00000005 0.00000000
|
|
atom 3 type 1 force = 0.00000009 -0.00000005 0.00000000
|
|
atom 4 type 1 force = -0.00000009 0.00000005 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000004 -0.00000002 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = -0.00000004 0.00000002 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 17.92
|
|
0.00002695 0.00000000 0.00000000 3.96 0.00 0.00
|
|
0.00000000 0.00002695 0.00000000 0.00 3.96 0.00
|
|
0.00000000 0.00000000 0.00031153 0.00 0.00 45.83
|
|
|
|
kinetic stress (kbar) 13698.44 0.00 0.00
|
|
0.00 13698.44 0.00
|
|
0.00 0.00 15153.98
|
|
|
|
local stress (kbar) -21926.87 0.00 0.00
|
|
0.00 -21926.87 0.00
|
|
0.00 0.00 20913.39
|
|
|
|
nonloc. stress (kbar) 966.11 0.00 0.00
|
|
0.00 966.11 0.00
|
|
0.00 0.00 915.16
|
|
|
|
hartree stress (kbar) 7043.72 0.00 0.00
|
|
0.00 7043.72 0.00
|
|
0.00 0.00 -5994.13
|
|
|
|
exc-cor stress (kbar) -2742.11 0.00 0.00
|
|
0.00 -2742.11 0.00
|
|
0.00 0.00 -2837.26
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) 2964.68 0.00 0.00
|
|
0.00 2964.68 0.00
|
|
0.00 0.00 -28105.31
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D3 stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
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Writing output data file atomns.save/
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init_run : 0.89s CPU 1.06s WALL ( 1 calls)
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electrons : 24.39s CPU 26.86s WALL ( 1 calls)
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forces : 0.16s CPU 0.16s WALL ( 1 calls)
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stress : 0.54s CPU 0.54s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.80s CPU 0.96s WALL ( 1 calls)
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wfcinit:atom : 0.00s CPU 0.00s WALL ( 90 calls)
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wfcinit:wfcr : 0.71s CPU 0.87s WALL ( 90 calls)
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potinit : 0.03s CPU 0.03s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 21.48s CPU 23.56s WALL ( 8 calls)
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sum_band : 2.83s CPU 3.21s WALL ( 8 calls)
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v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls)
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v_h : 0.00s CPU 0.00s WALL ( 9 calls)
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v_xc : 0.06s CPU 0.07s WALL ( 9 calls)
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mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.24s CPU 0.26s WALL ( 1710 calls)
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cegterg : 20.80s CPU 22.85s WALL ( 720 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 15.44s CPU 17.26s WALL ( 2850 calls)
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g_psi : 0.13s CPU 0.14s WALL ( 2040 calls)
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cdiaghg : 2.76s CPU 2.92s WALL ( 2760 calls)
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cegterg:over : 1.29s CPU 1.39s WALL ( 2040 calls)
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cegterg:upda : 0.99s CPU 1.05s WALL ( 2040 calls)
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cegterg:last : 0.47s CPU 0.49s WALL ( 820 calls)
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cdiaghg:chol : 0.20s CPU 0.21s WALL ( 2760 calls)
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cdiaghg:inve : 0.05s CPU 0.05s WALL ( 2760 calls)
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cdiaghg:para : 0.42s CPU 0.44s WALL ( 5520 calls)
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Called by h_psi:
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|
h_psi:pot : 15.38s CPU 17.20s WALL ( 2850 calls)
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h_psi:calbec : 0.59s CPU 0.66s WALL ( 2850 calls)
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vloc_psi : 14.23s CPU 15.91s WALL ( 2850 calls)
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add_vuspsi : 0.54s CPU 0.61s WALL ( 2850 calls)
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General routines
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|
calbec : 0.71s CPU 0.79s WALL ( 3300 calls)
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fft : 0.03s CPU 0.04s WALL ( 97 calls)
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ffts : 0.00s CPU 0.00s WALL ( 8 calls)
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|
fftw : 15.26s CPU 17.11s WALL ( 98908 calls)
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Parallel routines
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|
fft_scatt_xy : 2.11s CPU 2.37s WALL ( 99013 calls)
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fft_scatt_yz : 6.95s CPU 7.83s WALL ( 99013 calls)
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PWSCF : 26.17s CPU 28.96s WALL
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This run was terminated on: 7:37:39 7Jun2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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