mirror of https://gitlab.com/QEF/q-e.git
1981 lines
88 KiB
Plaintext
1981 lines
88 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 7Jun2019 at 8:26:55
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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 = VDW-DF-CX ( 1 4 27 0 1 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 = VDW-DF-CX ( 1 4 27 0 1 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
|
|
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
% %
|
|
% You are using vdW-DF, which was implemented by the Thonhauser group. %
|
|
% Please cite the following two papers that made this development %
|
|
% possible and the two reviews that describe the various versions: %
|
|
% %
|
|
% T. Thonhauser et al., PRL 115, 136402 (2015). %
|
|
% T. Thonhauser et al., PRB 76, 125112 (2007). %
|
|
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
|
|
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
|
|
% %
|
|
% %
|
|
% If you are calculating the stress with vdW-DF, please also cite: %
|
|
% %
|
|
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
|
|
% %
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
|
|
Carrying out vdW-DF run using the following parameters:
|
|
Nqs = 20 Npoints = 1024 r_max = 100.000
|
|
q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263
|
|
0.23128650 0.31572767 0.41458969 0.53033537
|
|
0.66584808 0.82450364 1.01025438 1.22772762
|
|
1.48234092 1.78043706 2.12944203 2.53805004
|
|
3.01644009 3.57652955 4.23227104 5.00000000
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.11882798 Ry
|
|
-----------------------------------------------
|
|
|
|
Starting wfcs are random
|
|
|
|
total cpu time spent up to now is 1.2 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
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.13948974 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -45.58763346 Ry
|
|
Harris-Foulkes estimate = -45.76293435 Ry
|
|
estimated scf accuracy < 0.37120263 Ry
|
|
|
|
iteration # 2 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.32E-03, avg # of iterations = 1.2
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14799979 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -45.60151899 Ry
|
|
Harris-Foulkes estimate = -45.61615625 Ry
|
|
estimated scf accuracy < 0.03342565 Ry
|
|
|
|
iteration # 3 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-04, avg # of iterations = 3.2
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14755284 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -45.60664236 Ry
|
|
Harris-Foulkes estimate = -45.60656723 Ry
|
|
estimated scf accuracy < 0.00105614 Ry
|
|
|
|
iteration # 4 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.60E-06, avg # of iterations = 3.2
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14799835 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 17.1 secs
|
|
|
|
total energy = -45.60671104 Ry
|
|
Harris-Foulkes estimate = -45.60673647 Ry
|
|
estimated scf accuracy < 0.00004365 Ry
|
|
|
|
iteration # 5 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.73E-07, avg # of iterations = 2.2
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14797821 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 19.9 secs
|
|
|
|
total energy = -45.60672207 Ry
|
|
Harris-Foulkes estimate = -45.60672260 Ry
|
|
estimated scf accuracy < 0.00000182 Ry
|
|
|
|
iteration # 6 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-08, avg # of iterations = 1.3
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14797217 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 22.2 secs
|
|
|
|
total energy = -45.60672219 Ry
|
|
Harris-Foulkes estimate = -45.60672225 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 7 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-09, avg # of iterations = 2.0
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14797463 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
|
|
total energy = -45.60672224 Ry
|
|
Harris-Foulkes estimate = -45.60672224 Ry
|
|
estimated scf accuracy < 3.2E-09 Ry
|
|
|
|
iteration # 8 ecut= 150.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-11, avg # of iterations = 2.2
|
|
|
|
|
|
-----------------------------------------------
|
|
Non-local corr. energy = 0.14797433 Ry
|
|
-----------------------------------------------
|
|
|
|
|
|
total cpu time spent up to now is 27.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0500 0.0866 0.0313 ( 7141 PWs) bands (ev):
|
|
|
|
-12.2518 -11.8976 -1.2046 0.9722 3.5067 3.5367 3.8054 3.8304
|
|
11.8505 15.7095 15.8031 16.2976 16.3609 17.9918 18.2632 18.3011
|
|
20.1148 20.3749 26.7875 30.0730
|
|
|
|
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):
|
|
|
|
-12.2074 -11.9484 -0.9569 0.6191 3.5110 3.5330 3.8084 3.8267
|
|
12.5667 15.7107 15.7927 16.3056 16.3519 17.0748 18.0417 18.2589
|
|
20.1537 20.3442 28.0886 30.1441
|
|
|
|
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):
|
|
|
|
-12.1284 -12.0337 -0.5043 0.0666 3.5182 3.5263 3.8139 3.8206
|
|
13.8285 15.3659 15.7782 15.8073 16.3198 16.3367 18.1081 18.1878
|
|
20.2178 20.2874 29.7264 30.2932
|
|
|
|
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):
|
|
|
|
-11.6569 -11.3154 -0.4809 1.6373 1.6459 1.7170 2.7973 2.8467
|
|
12.5636 15.7407 15.9599 16.1360 16.5936 18.1842 18.2753 18.7629
|
|
21.2963 21.6625 27.2550 27.9748
|
|
|
|
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):
|
|
|
|
-11.6140 -11.3642 -0.2387 1.2985 1.6518 1.7069 2.8038 2.8399
|
|
13.2545 15.7327 15.9162 16.2200 16.5470 17.6693 18.2006 18.2641
|
|
21.3434 21.6120 27.9717 28.2132
|
|
|
|
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):
|
|
|
|
-11.5377 -11.4464 0.2036 0.7607 1.6693 1.6894 2.8151 2.8283
|
|
14.4582 15.6316 15.8724 16.1343 16.3948 16.5213 18.2207 18.2443
|
|
21.4258 21.5244 28.3351 28.5107
|
|
|
|
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):
|
|
|
|
-10.5972 -10.2780 -0.8889 -0.7591 0.7936 1.7272 1.7921 2.8003
|
|
13.3837 13.8469 14.1865 15.3765 15.7509 19.5732 20.8389 21.1449
|
|
22.9084 23.8379 25.2982 27.6252
|
|
|
|
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):
|
|
|
|
-10.5569 -10.3234 -0.8720 -0.7769 1.0246 1.7358 1.7833 2.4800
|
|
13.4513 14.0566 14.5085 15.4199 15.7463 18.6152 20.8965 21.1144
|
|
22.9849 23.6457 25.5799 27.0871
|
|
|
|
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):
|
|
|
|
-10.4853 -10.4000 -0.8423 -0.8075 1.4456 1.7507 1.7681 1.9737
|
|
13.6238 13.8469 15.3621 15.4791 15.9890 17.2325 20.9767 21.0556
|
|
23.1421 23.3796 26.0210 26.5377
|
|
|
|
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):
|
|
|
|
-9.0982 -8.8109 -3.5056 -3.3270 0.9485 1.0201 2.5330 4.2832
|
|
10.5365 11.6222 14.9491 15.3172 15.8249 20.4996 21.4704 23.3980
|
|
24.2056 24.9182 26.2619 27.1758
|
|
|
|
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):
|
|
|
|
-9.0616 -8.8514 -3.4825 -3.3518 0.9580 1.0104 2.7413 4.0158
|
|
10.6407 11.4404 15.0148 15.3046 16.3830 19.7586 21.7726 23.1967
|
|
24.3351 24.8775 26.0281 26.8173
|
|
|
|
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):
|
|
|
|
-8.9970 -8.9201 -3.4419 -3.3941 0.9745 0.9937 3.1175 3.5816
|
|
10.8572 11.1514 15.1144 15.2230 17.4093 18.6323 22.2106 22.7418
|
|
24.5277 24.7166 26.1407 26.5065
|
|
|
|
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):
|
|
|
|
-7.2914 -7.0802 -5.7847 -5.6070 0.5967 0.6707 4.2997 5.2292
|
|
8.8001 9.5930 14.7694 15.2420 18.0034 19.2463 21.3490 22.3218
|
|
26.1897 26.7191 26.9464 28.0407
|
|
|
|
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):
|
|
|
|
-7.2632 -7.1083 -5.7639 -5.6335 0.6065 0.6607 4.4468 5.1424
|
|
8.7973 9.3950 14.8293 15.1756 18.4847 19.5849 21.0512 22.1919
|
|
25.6273 26.5830 27.0406 27.7750
|
|
|
|
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):
|
|
|
|
-7.2140 -7.1572 -5.7255 -5.6777 0.6235 0.6434 4.6931 4.9534
|
|
8.8872 9.1123 14.9351 15.0619 19.2294 19.8130 20.9232 21.6067
|
|
25.6380 26.1900 27.1160 27.3105
|
|
|
|
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):
|
|
|
|
-8.2059 -7.9407 -4.7344 -4.5374 0.7150 0.7883 3.4886 4.9468
|
|
9.3892 10.4556 14.8341 15.2866 16.8294 20.4248 21.0219 22.7701
|
|
25.4392 26.0808 26.8513 27.4501
|
|
|
|
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):
|
|
|
|
-8.1720 -7.9780 -4.7091 -4.5650 0.7247 0.7783 3.6742 4.7445
|
|
9.4662 10.2564 14.8936 15.2251 17.3862 20.1767 21.0826 22.6686
|
|
25.2962 25.9132 26.5276 27.4213
|
|
|
|
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):
|
|
|
|
-8.1121 -8.0411 -4.6646 -4.6118 0.7416 0.7612 4.0037 4.3963
|
|
9.6577 9.9501 14.9968 15.1182 18.3232 19.3633 21.5584 22.2035
|
|
25.3784 25.6696 26.6275 27.0075
|
|
|
|
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):
|
|
|
|
-9.8999 -9.5953 -2.2105 -2.0552 1.2900 1.3589 1.6158 3.5234
|
|
11.9277 12.8947 14.6429 15.1799 15.6163 20.0394 21.7060 22.6922
|
|
23.7225 24.2464 25.1174 27.4135
|
|
|
|
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):
|
|
|
|
-9.8613 -9.6385 -2.1903 -2.0766 1.2991 1.3495 1.8376 3.2229
|
|
12.0247 12.7388 15.1031 15.2740 15.7175 19.1821 21.8775 22.5932
|
|
23.6966 24.1854 25.3124 26.7016
|
|
|
|
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):
|
|
|
|
-9.7929 -9.7114 -2.1549 -2.1133 1.3150 1.3334 2.2409 2.7440
|
|
12.2240 12.4870 15.2734 15.3532 16.5852 17.8991 22.1297 22.3945
|
|
23.7625 23.9560 25.7191 26.1871
|
|
|
|
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):
|
|
|
|
-11.1841 -10.8525 0.0905 0.4151 0.5183 2.1653 2.2403 2.2990
|
|
13.1307 14.8278 15.4329 15.5872 15.8925 19.1373 19.4991 19.6370
|
|
22.1169 22.6845 26.5139 27.5244
|
|
|
|
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):
|
|
|
|
-11.1423 -10.8998 0.3269 0.4289 0.5050 1.8318 2.2481 2.2910
|
|
13.7857 14.9091 15.3121 15.6273 15.9010 18.1025 19.5218 19.6210
|
|
22.1831 22.5978 26.6924 27.6867
|
|
|
|
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):
|
|
|
|
-11.0682 -10.9795 0.4519 0.4790 0.7627 1.3071 2.2616 2.2773
|
|
14.7818 15.1155 15.1866 15.6522 15.9248 16.6775 19.5557 19.5919
|
|
22.3023 22.4542 27.0292 27.4322
|
|
|
|
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):
|
|
|
|
-12.0134 -11.6643 -0.9140 1.2419 2.7068 2.7553 3.3469 3.3829
|
|
12.1357 15.7903 15.9314 17.0848 17.1549 17.2159 17.5739 18.4637
|
|
20.5899 20.8725 26.9947 29.6202
|
|
|
|
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):
|
|
|
|
-11.9695 -11.7143 -0.6684 0.8927 2.7135 2.7489 3.3514 3.3779
|
|
12.8426 15.7882 15.9142 17.0913 17.1415 17.2387 17.3434 17.5428
|
|
20.6287 20.8364 28.1379 29.7159
|
|
|
|
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):
|
|
|
|
-11.8916 -11.7983 -0.2198 0.3458 2.7249 2.7379 3.3596 3.3693
|
|
14.0845 15.5288 15.8939 15.9904 17.1078 17.1255 17.3627 17.4573
|
|
20.6954 20.7716 29.3336 29.7515
|
|
|
|
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):
|
|
|
|
-12.3712 -12.0145 -1.3504 0.8366 3.9444 3.9748 4.0583 4.0865
|
|
11.7084 15.6299 15.7054 15.8593 15.9222 18.1389 18.4272 18.6889
|
|
19.8980 20.1507 26.6717 29.7313
|
|
|
|
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):
|
|
|
|
-12.3265 -12.0657 -1.1017 0.4815 3.9485 3.9707 4.0620 4.0827
|
|
12.4290 15.6356 15.6959 15.8674 15.9135 16.9506 18.4516 18.6470
|
|
19.9383 20.1225 28.0309 29.7939
|
|
|
|
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):
|
|
|
|
-12.2470 -12.1516 -0.6471 -0.0737 3.9555 3.9637 4.0686 4.0762
|
|
13.7004 15.2789 15.6788 15.6822 15.8817 15.8986 18.5085 18.5797
|
|
20.0025 20.0695 29.7934 30.0165
|
|
|
|
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):
|
|
|
|
-10.8317 -10.5075 0.0758 0.1368 0.5158 1.3206 1.3644 2.5531
|
|
13.5663 14.1461 14.6677 16.8502 17.0873 18.5604 18.7308 19.2689
|
|
23.5430 23.9294 24.7743 27.3791
|
|
|
|
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):
|
|
|
|
-10.7908 -10.5537 0.0843 0.1288 0.7498 1.3255 1.3576 2.2267
|
|
14.2098 14.2108 14.6027 16.8572 17.0927 18.3328 18.5758 18.7089
|
|
23.4965 23.8335 25.0816 26.6750
|
|
|
|
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):
|
|
|
|
-10.7182 -10.6315 0.0988 0.1150 1.1764 1.3348 1.3466 1.7119
|
|
14.3246 14.4576 15.3659 16.5932 17.0953 17.2444 18.6108 18.6601
|
|
23.5300 23.6680 25.5439 26.0782
|
|
|
|
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):
|
|
|
|
-9.5558 -9.2586 -2.1036 -1.9733 0.0507 0.1374 2.0291 3.8980
|
|
11.6492 12.3858 15.1125 16.9336 17.4115 19.6929 20.0476 20.7899
|
|
22.2516 25.2689 26.2364 26.8416
|
|
|
|
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):
|
|
|
|
-9.5181 -9.3007 -2.0864 -1.9910 0.0617 0.1252 2.2470 3.6046
|
|
11.7389 12.2801 15.6831 16.9761 17.3775 19.0167 20.1604 20.6819
|
|
22.4558 24.6206 25.9146 26.9199
|
|
|
|
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):
|
|
|
|
-9.4513 -9.3718 -2.0564 -2.0215 0.0813 0.1045 2.6428 3.1360
|
|
11.9032 12.1020 16.5896 17.0122 17.3789 18.0193 20.3109 20.5045
|
|
22.8806 23.5950 26.3536 26.7656
|
|
|
|
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):
|
|
|
|
-7.8792 -7.6215 -4.4791 -4.2943 -0.6107 -0.5044 3.8980 5.3447
|
|
9.2838 10.1544 16.6129 17.0362 17.3365 19.8447 20.3975 20.8465
|
|
23.5785 25.4014 26.4146 28.1395
|
|
|
|
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):
|
|
|
|
-7.8462 -7.6577 -4.4554 -4.3201 -0.5969 -0.5191 4.0813 5.1426
|
|
9.3578 10.0056 16.6812 17.0337 17.6471 19.3597 20.5774 21.4565
|
|
23.3575 24.6588 26.2432 28.0054
|
|
|
|
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):
|
|
|
|
-7.7880 -7.7190 -4.4135 -4.3640 -0.5726 -0.5442 4.4070 4.7961
|
|
9.5263 9.7670 16.7884 16.9198 18.2324 18.8347 21.0203 21.6378
|
|
23.2608 23.8213 26.5789 27.2460
|
|
|
|
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):
|
|
|
|
-6.9797 -6.7754 -5.4955 -5.3275 -0.7402 -0.6311 4.7251 5.6521
|
|
8.7365 9.2903 16.5543 17.1302 18.2877 19.3290 20.1619 20.4625
|
|
24.6369 25.5942 26.6272 28.0183
|
|
|
|
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):
|
|
|
|
-6.9523 -6.8025 -5.4758 -5.3526 -0.7260 -0.6461 4.8721 5.5668
|
|
8.7209 9.1488 16.6150 17.0310 18.4680 19.1758 20.2908 21.2017
|
|
24.0155 25.1646 26.5749 27.4928
|
|
|
|
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):
|
|
|
|
-6.9048 -6.8499 -5.4395 -5.3942 -0.7011 -0.6718 5.1185 5.3788
|
|
8.7767 8.9415 16.7256 16.8748 18.7031 18.9808 20.8826 21.5903
|
|
23.6292 24.3878 26.6531 26.9272
|
|
|
|
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):
|
|
|
|
-8.7612 -8.4813 -3.3058 -3.1436 -0.3495 -0.2498 2.9415 4.6599
|
|
10.3747 11.2375 16.0564 16.7769 17.3203 19.8246 20.6025 21.3951
|
|
22.2215 25.2242 26.2833 27.8748
|
|
|
|
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):
|
|
|
|
-8.7255 -8.5208 -3.2847 -3.1659 -0.3366 -0.2636 3.1461 4.3974
|
|
10.4713 11.1072 16.5191 16.8307 17.3051 19.2656 20.7674 21.5588
|
|
22.2877 24.4157 26.1182 27.9951
|
|
|
|
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):
|
|
|
|
-8.6625 -8.5876 -3.2477 -3.2042 -0.3139 -0.2872 3.5156 3.9713
|
|
10.6565 10.8907 16.8920 16.9485 17.6350 18.4788 21.0408 21.4178
|
|
22.6591 23.3586 26.6951 27.4612
|
|
|
|
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):
|
|
|
|
-10.2482 -9.9363 -0.9454 -0.8550 0.6061 0.6701 1.2130 3.1806
|
|
12.9375 13.5409 14.2771 17.0456 17.4081 19.1452 19.5170 19.5432
|
|
23.3522 24.7250 25.2612 26.8823
|
|
|
|
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):
|
|
|
|
-10.2088 -9.9806 -0.9332 -0.8670 0.6138 0.6607 1.4402 2.8677
|
|
13.0136 13.4538 14.9017 17.0708 17.3906 18.6844 19.2262 19.4801
|
|
23.4027 24.7579 25.1176 26.1390
|
|
|
|
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):
|
|
|
|
-10.1388 -10.0554 -0.9120 -0.8878 0.6278 0.6450 1.8539 2.3719
|
|
13.1500 13.3111 15.9615 16.9587 17.3680 17.6226 19.2909 19.3896
|
|
23.6415 24.1379 25.4606 25.8041
|
|
|
|
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):
|
|
|
|
-11.3021 -10.9681 -0.0512 0.9165 0.9853 2.0364 2.1089 2.1562
|
|
12.9944 15.2203 15.7060 16.2502 16.4873 18.3492 18.5068 19.0027
|
|
22.3200 22.6678 26.3351 27.4319
|
|
|
|
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):
|
|
|
|
-11.2601 -11.0157 0.1873 0.9257 0.9764 1.7005 2.1148 2.1494
|
|
13.6696 15.2726 15.6190 16.2738 16.4944 17.9613 18.3789 18.4870
|
|
22.3500 22.6103 26.5304 27.5407
|
|
|
|
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):
|
|
|
|
-11.1854 -11.0960 0.6224 0.9408 0.9613 1.1732 2.1253 2.1379
|
|
14.8371 15.3720 15.4929 16.1165 16.4935 16.6915 18.4106 18.4518
|
|
22.4167 22.5137 26.8768 27.2784
|
|
|
|
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):
|
|
|
|
-11.8944 -11.5478 -0.7693 1.3757 2.2670 2.3372 3.2203 3.2675
|
|
12.2775 15.5989 15.7861 16.8246 17.2323 17.7025 17.7632 18.5758
|
|
20.7438 21.0844 27.0898 29.2329
|
|
|
|
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):
|
|
|
|
-11.8508 -11.5974 -0.5248 1.0285 2.2764 2.3278 3.2266 3.2611
|
|
12.9789 15.6036 15.7612 16.8799 17.1499 17.4829 17.7103 17.7547
|
|
20.7914 21.0405 28.1462 29.3650
|
|
|
|
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 = 0.1500-0.0866 0.1566 ( 7176 PWs) bands (ev):
|
|
|
|
-11.7735 -11.6808 -0.0782 0.4846 2.2927 2.3114 3.2375 3.2501
|
|
14.2063 15.4872 15.7342 15.9737 16.9974 17.1120 17.7240 17.7403
|
|
20.8716 20.9627 29.1413 29.4637
|
|
|
|
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):
|
|
|
|
-8.0956 -7.8308 -3.3039 -3.2118 -1.7557 -1.6878 3.7209 5.3415
|
|
9.7276 10.4175 16.8474 18.9173 19.2726 19.3656 19.8979 20.3030
|
|
20.4096 25.6411 26.0130 26.7564
|
|
|
|
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):
|
|
|
|
-8.0618 -7.8681 -3.2908 -3.2233 -1.7488 -1.6990 3.9158 5.0969
|
|
9.8210 10.3229 17.1357 18.4450 19.3324 19.5849 19.8792 20.3268
|
|
20.7589 24.1418 26.3887 27.4403
|
|
|
|
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):
|
|
|
|
-8.0020 -7.9312 -3.2686 -3.2439 -1.7352 -1.7169 4.2667 4.6971
|
|
9.9810 10.1637 17.5290 17.9587 19.6153 19.6986 19.8823 20.1121
|
|
21.5162 22.6602 27.0419 27.6517
|
|
|
|
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):
|
|
|
|
-6.3666 -6.1744 -5.0256 -4.8881 -2.5393 -2.4177 5.5448 6.4760
|
|
8.2024 8.6674 18.4465 18.6119 18.8976 19.2905 19.8219 20.1164
|
|
23.1702 24.5556 25.9156 26.8872
|
|
|
|
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):
|
|
|
|
-6.3408 -6.1999 -5.0091 -4.9082 -2.5244 -2.4353 5.6936 6.3955
|
|
8.2134 8.5532 17.8510 18.0522 19.2012 20.0237 20.1222 20.8136
|
|
22.8447 24.0710 25.9794 26.6498
|
|
|
|
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):
|
|
|
|
-6.2961 -6.2444 -4.9789 -4.9419 -2.4975 -2.4649 5.9441 6.2086
|
|
8.2725 8.3974 17.5799 17.6658 19.5685 19.8531 21.0265 21.7098
|
|
22.3948 23.2086 26.1329 26.3862
|
|
|
|
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):
|
|
|
|
-7.2370 -6.9949 -4.1458 -4.0163 -2.2985 -2.2009 4.6732 6.0735
|
|
8.7659 9.4835 17.7885 18.7599 19.0374 19.3540 19.9295 20.1752
|
|
21.7913 25.1516 25.8936 26.7420
|
|
|
|
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):
|
|
|
|
-7.2059 -7.0287 -4.1284 -4.0335 -2.2873 -2.2158 4.8497 5.8757
|
|
8.8544 9.3766 17.6697 18.2276 19.2087 19.9171 20.0713 20.6363
|
|
21.6750 24.1769 26.0062 26.9881
|
|
|
|
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):
|
|
|
|
-7.1510 -7.0862 -4.0982 -4.0634 -2.2665 -2.2403 5.1636 5.5394
|
|
9.0128 9.2029 17.6190 17.8059 19.5951 19.8831 20.6171 21.0938
|
|
21.7684 22.8368 26.4838 26.9655
|
|
|
|
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):
|
|
|
|
-8.8743 -8.5918 -2.6656 -2.5535 -0.9250 -0.8420 2.8264 4.5900
|
|
10.7122 11.3986 15.9341 18.0551 18.6596 19.4718 19.7427 20.5278
|
|
20.9864 25.6688 26.1685 27.2716
|
|
|
|
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):
|
|
|
|
-8.8383 -8.6317 -2.6504 -2.5683 -0.9152 -0.8544 3.0344 4.3171
|
|
10.8027 11.3043 16.4115 18.0476 18.6224 19.0193 19.8286 20.3939
|
|
21.3586 24.2546 26.4581 27.9865
|
|
|
|
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):
|
|
|
|
-8.7747 -8.6991 -2.6242 -2.5941 -0.8972 -0.8749 3.4110 3.8776
|
|
10.9608 11.1442 17.1603 17.8326 18.5602 18.6102 19.9691 20.1976
|
|
21.9695 22.9170 27.1146 27.8362
|
|
|
|
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):
|
|
|
|
-10.1318 -9.8224 -1.5187 -1.3846 0.9858 1.0623 1.3479 3.2959
|
|
12.5415 13.3300 14.4086 15.9836 16.3940 19.7170 20.4507 21.0352
|
|
23.7052 24.2641 25.2481 27.0832
|
|
|
|
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):
|
|
|
|
-10.0926 -9.8663 -1.5011 -1.4030 0.9958 1.0518 1.5733 2.9871
|
|
12.6268 13.2101 15.0301 16.0283 16.3754 18.8695 20.5489 20.9654
|
|
23.6530 24.4179 25.2018 26.3180
|
|
|
|
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):
|
|
|
|
-10.0232 -9.9404 -1.4704 -1.4345 1.0133 1.0338 1.9836 2.4968
|
|
12.7965 13.0116 15.9181 16.0877 16.5196 17.6146 20.6867 20.8392
|
|
23.7879 24.1260 25.4856 25.8835
|
|
|
|
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):
|
|
|
|
-10.9487 -10.6221 -0.2287 -0.1087 0.3731 2.1568 2.2158 2.4212
|
|
13.4040 14.1852 14.9074 15.2346 15.5786 19.3545 20.6887 20.7431
|
|
22.0080 22.9144 26.3473 27.6613
|
|
|
|
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):
|
|
|
|
-10.9075 -10.6686 -0.2131 -0.1253 0.6083 2.0928 2.1647 2.2079
|
|
13.9518 14.3770 14.7739 15.2768 15.5833 18.3402 20.6954 20.7352
|
|
22.1257 22.7805 26.5213 27.7242
|
|
|
|
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):
|
|
|
|
-10.8344 -10.7470 -0.1856 -0.1535 1.0369 1.5752 2.1783 2.1941
|
|
14.3347 14.5670 15.1362 15.3284 15.7341 16.9077 20.7074 20.7219
|
|
22.3230 22.5607 26.8734 27.3353
|
|
|
|
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):
|
|
|
|
-5.7006 -5.5829 -5.1135 -5.0850 -3.2236 -3.1542 6.2785 6.9676
|
|
7.5600 8.1780 18.2663 18.3214 19.3525 19.7829 19.7871 21.6292
|
|
22.9706 23.5674 25.3274 27.0515
|
|
|
|
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):
|
|
|
|
-5.6808 -5.5937 -5.1139 -5.0942 -3.2171 -3.1662 6.4323 6.9645
|
|
7.5766 7.9934 17.6817 17.7613 19.7711 20.5469 20.7814 21.4439
|
|
22.6751 23.3129 25.4632 26.6208
|
|
|
|
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):
|
|
|
|
-5.6489 -5.6166 -5.1122 -5.1055 -3.2037 -3.1850 6.6793 6.8889
|
|
7.6241 7.7591 17.3451 17.3800 20.4206 21.0385 21.3562 21.8046
|
|
22.1620 22.7591 25.7201 26.1097
|
|
|
|
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):
|
|
|
|
-7.1423 -6.9082 -4.8112 -4.6357 -1.5910 -1.4693 4.7049 5.9220
|
|
8.7393 9.3942 17.7683 17.9659 18.5897 19.2251 19.6668 20.1216
|
|
23.3381 25.1655 26.5037 27.1675
|
|
|
|
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):
|
|
|
|
-7.1121 -6.9407 -4.7888 -4.6604 -1.5755 -1.4864 4.8708 5.7715
|
|
8.7815 9.2732 17.8001 17.8616 18.5651 18.8763 20.0470 21.0187
|
|
23.0471 24.4505 26.2374 27.2719
|
|
|
|
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):
|
|
|
|
-7.0588 -6.9961 -4.7493 -4.7022 -1.5480 -1.5154 5.1604 5.4934
|
|
8.8988 9.0832 17.7520 17.7825 18.6033 18.6968 20.8455 21.5888
|
|
22.7421 23.4616 26.4409 26.8894
|
|
|
|
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):
|
|
|
|
-8.5368 -8.2624 -4.0407 -3.8563 0.2755 0.3628 3.1663 4.7875
|
|
9.8812 10.9003 15.6100 16.0267 16.4819 20.3389 20.9086 22.1114
|
|
23.8824 25.3758 26.5347 27.7960
|
|
|
|
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):
|
|
|
|
-8.5018 -8.3011 -4.0169 -3.8820 0.2870 0.3509 3.3637 4.5475
|
|
9.9757 10.7288 15.6755 15.9966 16.9858 19.7411 21.1939 22.2635
|
|
23.8167 24.9506 26.1617 27.6710
|
|
|
|
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):
|
|
|
|
-8.4400 -8.3665 -3.9750 -3.9257 0.3070 0.3304 3.7182 4.1503
|
|
10.1771 10.4551 15.7799 15.8993 17.8799 18.8831 21.5709 22.0696
|
|
23.9567 24.3689 26.4761 27.1095
|
|
|
|
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):
|
|
|
|
-9.5542 -9.2570 -2.8879 -2.7189 1.3007 1.3657 2.0129 3.8563
|
|
11.2328 12.3016 14.7433 15.0031 15.4177 20.3469 21.9825 24.0714
|
|
24.1145 24.2146 25.1575 27.7556
|
|
|
|
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):
|
|
|
|
-9.5165 -9.2991 -2.8660 -2.7423 1.3093 1.3569 2.2292 3.5692
|
|
11.3373 12.1243 14.8314 15.0834 15.8945 19.5163 22.2622 23.8104
|
|
24.0756 24.1071 25.4953 27.0177
|
|
|
|
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):
|
|
|
|
-9.4497 -9.3702 -2.8275 -2.7823 1.3243 1.3417 2.6213 3.1085
|
|
11.5526 11.8420 14.9305 15.0293 16.9537 18.2642 22.7022 23.2511
|
|
24.0841 24.0955 25.9493 26.4418
|
|
|
|
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):
|
|
|
|
-6.9126 -6.7803 -5.8797 -5.7829 0.0333 0.1234 4.6200 5.3843
|
|
8.7457 9.3329 15.4875 15.9921 18.6588 18.7596 20.8788 21.3616
|
|
25.5263 26.2122 26.7034 28.3832
|
|
|
|
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):
|
|
|
|
-6.8917 -6.7939 -5.8735 -5.8017 0.0452 0.1111 4.7545 5.3303
|
|
8.7127 9.1623 15.5486 15.9181 18.9240 19.1002 20.6993 21.6474
|
|
24.7383 25.9754 26.8433 27.7522
|
|
|
|
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):
|
|
|
|
-6.8572 -6.8211 -5.8573 -5.8306 0.0659 0.0900 4.9734 5.1904
|
|
8.7522 8.9243 15.6582 15.7933 19.2280 19.4536 20.8253 21.5066
|
|
24.5430 25.2840 26.9569 27.1784
|
|
|
|
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):
|
|
|
|
-7.7795 -7.5304 -5.3367 -5.1364 0.8393 0.9068 3.8837 5.1017
|
|
9.0081 9.9937 14.5337 14.9926 17.3618 19.8537 21.3665 22.9046
|
|
26.7422 26.7589 26.8684 27.9023
|
|
|
|
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):
|
|
|
|
-7.7474 -7.5650 -5.3114 -5.1648 0.8483 0.8977 4.0520 4.9537
|
|
9.0502 9.7853 14.5930 14.9292 17.9060 20.1049 21.0344 22.6264
|
|
26.4646 26.7415 26.7546 27.4265
|
|
|
|
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):
|
|
|
|
-7.6909 -7.6241 -5.2665 -5.2128 0.8639 0.8820 4.3444 4.6780
|
|
9.2023 9.4761 14.6969 14.8201 18.8112 19.7631 21.2169 21.9687
|
|
26.4923 26.7441 26.7492 26.9394
|
|
|
|
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 7.2923 ev
|
|
|
|
! total energy = -45.60672224 Ry
|
|
Harris-Foulkes estimate = -45.60672224 Ry
|
|
estimated scf accuracy < 2.1E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.30413723 Ry
|
|
hartree contribution = 12.67499210 Ry
|
|
xc contribution = -14.03579940 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= 0.05
|
|
0.00000004 0.00000000 0.00000000 0.01 0.00 0.00
|
|
0.00000000 0.00000004 0.00000000 0.00 0.01 0.00
|
|
0.00000000 0.00000000 0.00000105 0.00 0.00 0.15
|
|
|
|
kinetic stress (kbar) 13697.89 0.00 0.00
|
|
0.00 13697.89 0.00
|
|
0.00 0.00 15075.94
|
|
|
|
local stress (kbar) -21874.30 0.00 0.00
|
|
0.00 -21874.30 0.00
|
|
0.00 0.00 20877.33
|
|
|
|
nonloc. stress (kbar) 961.95 0.00 0.00
|
|
0.00 961.95 0.00
|
|
0.00 0.00 918.55
|
|
|
|
hartree stress (kbar) 6999.78 0.00 0.00
|
|
0.00 6999.78 0.00
|
|
0.00 0.00 -5955.33
|
|
|
|
exc-cor stress (kbar) -2757.66 0.00 0.00
|
|
0.00 -2757.66 0.00
|
|
0.00 0.00 -2887.94
|
|
|
|
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) 7.66 0.00 0.00
|
|
0.00 7.66 0.00
|
|
0.00 0.00 76.92
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file atomns.save/
|
|
|
|
init_run : 0.93s CPU 1.04s WALL ( 1 calls)
|
|
electrons : 23.86s CPU 26.31s WALL ( 1 calls)
|
|
forces : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
stress : 0.60s CPU 0.60s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.81s CPU 0.89s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 90 calls)
|
|
wfcinit:wfcr : 0.74s CPU 0.82s WALL ( 90 calls)
|
|
potinit : 0.06s CPU 0.08s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 20.65s CPU 22.72s WALL ( 8 calls)
|
|
sum_band : 2.78s CPU 3.11s WALL ( 8 calls)
|
|
v_of_rho : 0.46s CPU 0.51s WALL ( 9 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
v_xc : 0.45s CPU 0.50s WALL ( 9 calls)
|
|
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.23s CPU 0.25s WALL ( 1710 calls)
|
|
cegterg : 20.02s CPU 22.06s WALL ( 720 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 14.89s CPU 16.60s WALL ( 2861 calls)
|
|
g_psi : 0.13s CPU 0.13s WALL ( 2051 calls)
|
|
cdiaghg : 2.68s CPU 2.86s WALL ( 2771 calls)
|
|
cegterg:over : 1.27s CPU 1.38s WALL ( 2051 calls)
|
|
cegterg:upda : 0.92s CPU 0.97s WALL ( 2051 calls)
|
|
cegterg:last : 0.45s CPU 0.48s WALL ( 819 calls)
|
|
cdiaghg:chol : 0.19s CPU 0.21s WALL ( 2771 calls)
|
|
cdiaghg:inve : 0.05s CPU 0.05s WALL ( 2771 calls)
|
|
cdiaghg:para : 0.41s CPU 0.44s WALL ( 5542 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 14.83s CPU 16.54s WALL ( 2861 calls)
|
|
h_psi:calbec : 0.58s CPU 0.66s WALL ( 2861 calls)
|
|
vloc_psi : 13.71s CPU 15.28s WALL ( 2861 calls)
|
|
add_vuspsi : 0.53s CPU 0.59s WALL ( 2861 calls)
|
|
|
|
General routines
|
|
calbec : 0.71s CPU 0.79s WALL ( 3311 calls)
|
|
fft : 0.19s CPU 0.21s WALL ( 591 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
fftw : 14.71s CPU 16.42s WALL ( 98948 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.86s CPU 2.07s WALL ( 99547 calls)
|
|
fft_scatt_yz : 6.86s CPU 7.70s WALL ( 99547 calls)
|
|
|
|
PWSCF : 25.87s CPU 28.58s WALL
|
|
|
|
|
|
This run was terminated on: 8:27:24 7Jun2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|