Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 1239 682 107 Max 18 13 4 1252 696 128 Sum 637 433 121 44903 24843 4153 bravais-lattice index = 14 lattice parameter (alat) = 5.3479 a.u. unit-cell volume = 462.4417 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.347925 celldm(2)= 1.000000 celldm(3)= 3.491166 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.491166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.286437 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7455830 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7455830 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0954791), wk = 0.0046296 k( 3) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0962250 0.0954791), wk = 0.0277778 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1924501 0.0954791), wk = 0.0277778 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2886751 0.0954791), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3849002 0.0954791), wk = 0.0277778 k( 11) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4811252 0.0954791), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5773503 0.0954791), wk = 0.0138889 k( 15) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.1443376 0.0954791), wk = 0.0277778 k( 17) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.2405626 0.0954791), wk = 0.0555556 k( 19) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.3367877 0.0954791), wk = 0.0555556 k( 21) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.4330127 0.0954791), wk = 0.0555556 k( 23) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.5292377 0.0954791), wk = 0.0555556 k( 25) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886751 0.0954791), wk = 0.0277778 k( 27) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.3849002 0.0954791), wk = 0.0555556 k( 29) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.4811252 0.0954791), wk = 0.0555556 k( 31) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.5773503 0.0954791), wk = 0.0277778 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.4330127 0.0954791), wk = 0.0277778 k( 35) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.5292377 0.0954791), wk = 0.0555556 k( 37) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.5773503 0.0954791), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 15) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0277778 k( 17) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 19) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0555556 k( 21) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0555556 k( 23) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0555556 k( 25) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 27) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0277778 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0277778 k( 35) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 Dense grid: 44903 G-vectors FFT dimensions: ( 32, 32, 108) Smooth grid: 24843 G-vectors FFT dimensions: ( 25, 25, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 180, 84) NL pseudopotentials 0.23 Mb ( 90, 164) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.00 Mb ( 588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 180, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 69.99873, renormalised to 70.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs total energy = -754.31375620 Ry Harris-Foulkes estimate = -754.87072452 Ry estimated scf accuracy < 0.76531687 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.6 secs total energy = -754.20908049 Ry Harris-Foulkes estimate = -755.07319304 Ry estimated scf accuracy < 2.15298238 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.7 secs total energy = -754.63679383 Ry Harris-Foulkes estimate = -754.72233109 Ry estimated scf accuracy < 0.23536640 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 26.7 secs total energy = -754.67147779 Ry Harris-Foulkes estimate = -754.67262495 Ry estimated scf accuracy < 0.00376020 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 4.1 total cpu time spent up to now is 33.7 secs total energy = -754.67227733 Ry Harris-Foulkes estimate = -754.67230219 Ry estimated scf accuracy < 0.00010637 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.4 total cpu time spent up to now is 38.7 secs total energy = -754.67229001 Ry Harris-Foulkes estimate = -754.67229136 Ry estimated scf accuracy < 0.00000421 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 3.4 total cpu time spent up to now is 44.8 secs total energy = -754.67229115 Ry Harris-Foulkes estimate = -754.67229119 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.9 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3115 PWs) bands (ev): -56.6146 -56.6146 -56.6007 -56.6007 -56.5239 -56.5239 -56.5096 -56.5096 -26.4976 -26.4976 -26.4495 -26.4495 -26.2762 -26.2762 -26.2304 -26.2304 -15.9985 -15.9985 -15.7768 -15.7768 -15.3584 -15.3584 -15.2254 -15.2254 -15.1941 -15.1941 -15.1050 -15.1050 -15.0600 -15.0600 -15.0282 -15.0282 6.0125 6.0125 6.3508 6.3508 13.5836 13.5836 14.7140 14.7140 17.2070 17.2070 17.3706 17.3706 18.4997 18.4997 18.6809 18.6809 18.9838 18.9838 19.1112 19.1112 20.6690 20.6690 21.0034 21.0034 21.1603 21.1603 21.3264 21.3264 21.6415 21.6415 21.6527 21.6527 21.6899 21.6899 22.0355 22.0355 22.1420 22.1420 23.5778 23.5778 23.7160 23.7160 23.8954 23.8954 24.2311 24.2311 24.4469 24.4469 26.1156 26.1156 26.1469 26.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5040 0.5040 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0955 ( 3116 PWs) bands (ev): -56.6115 -56.6115 -56.6045 -56.6045 -56.5201 -56.5201 -56.5128 -56.5128 -26.4873 -26.4873 -26.4638 -26.4638 -26.2626 -26.2626 -26.2402 -26.2402 -15.9562 -15.9562 -15.8513 -15.8513 -15.2760 -15.2760 -15.2188 -15.2188 -15.2032 -15.2032 -15.1550 -15.1550 -15.0508 -15.0508 -15.0352 -15.0352 6.0930 6.0930 6.2619 6.2619 13.8264 13.8264 14.3770 14.3770 17.3596 17.3596 17.4143 17.4143 18.5966 18.5966 18.7698 18.7698 18.8320 18.8320 18.9806 18.9806 20.6096 20.6096 20.8989 20.8989 21.1342 21.1342 21.3034 21.3034 21.6593 21.6593 21.8618 21.8618 21.9425 21.9425 22.0546 22.0546 22.5712 22.5712 22.7724 22.7724 23.0646 23.0646 23.4149 23.4149 25.0942 25.0942 25.2846 25.2846 25.8579 25.8579 26.1687 26.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 3115 PWs) bands (ev): -56.6095 -56.6095 -56.5956 -56.5956 -56.5216 -56.5216 -56.5074 -56.5074 -26.5037 -26.5037 -26.4563 -26.4563 -26.2896 -26.2896 -26.2445 -26.2445 -15.9964 -15.9964 -15.7781 -15.7781 -15.3968 -15.3968 -15.2560 -15.2560 -15.2330 -15.2330 -15.1183 -15.1183 -15.0873 -15.0873 -15.0662 -15.0662 6.1199 6.1199 6.4223 6.4223 13.8326 13.8326 14.9039 14.9039 17.0536 17.0536 17.5479 17.5479 18.5235 18.5235 18.6598 18.6598 18.7451 18.7451 19.0445 19.0445 20.2797 20.2797 20.6472 20.6472 21.2280 21.2280 21.3111 21.3111 21.4807 21.4807 21.5505 21.5505 21.8125 21.8125 21.9005 21.9005 22.1121 22.1121 23.6116 23.6116 23.8913 23.8913 24.0720 24.0720 24.2451 24.2451 24.7163 24.7163 26.0816 26.0816 26.2989 26.2989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0955 ( 3108 PWs) bands (ev): -56.6064 -56.6064 -56.5995 -56.5995 -56.5176 -56.5176 -56.5106 -56.5106 -26.4935 -26.4935 -26.4703 -26.4703 -26.2762 -26.2762 -26.2540 -26.2540 -15.9551 -15.9551 -15.8516 -15.8516 -15.3308 -15.3308 -15.2689 -15.2689 -15.2158 -15.2158 -15.1484 -15.1484 -15.0879 -15.0879 -15.0735 -15.0735 6.1923 6.1923 6.3433 6.3433 14.0552 14.0552 14.5725 14.5725 17.3428 17.3428 17.5871 17.5871 18.4569 18.4569 18.5130 18.5130 18.7383 18.7383 18.9244 18.9244 20.5196 20.5196 20.6070 20.6070 21.1891 21.1891 21.2427 21.2427 21.5415 21.5415 21.6449 21.6449 21.8575 21.8575 21.9833 21.9833 22.1489 22.1489 22.8792 22.8792 23.5564 23.5564 23.8429 23.8429 25.0986 25.0986 25.4112 25.4112 25.9454 25.9454 26.2594 26.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3085 PWs) bands (ev): -56.5953 -56.5953 -56.5815 -56.5815 -56.5153 -56.5153 -56.5015 -56.5015 -26.5197 -26.5197 -26.4743 -26.4743 -26.3268 -26.3268 -26.2836 -26.2836 -15.9918 -15.9918 -15.7852 -15.7852 -15.5002 -15.5002 -15.3770 -15.3770 -15.2857 -15.2857 -15.2343 -15.2343 -15.1575 -15.1575 -15.0985 -15.0985 6.4101 6.4101 6.6188 6.6188 14.5076 14.5076 15.3724 15.3724 16.4808 16.4808 17.7952 17.7952 18.1141 18.1141 18.7131 18.7131 18.8547 18.8547 18.9799 18.9799 19.2924 19.2924 20.4044 20.4044 20.8276 20.8276 20.8985 20.8985 21.2476 21.2476 21.3289 21.3289 21.8577 21.8577 22.1892 22.1892 22.4957 22.4957 23.8171 23.8171 24.0085 24.0085 24.1662 24.1662 24.7304 24.7304 25.3814 25.3814 26.0743 26.0743 26.4747 26.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0955 ( 3093 PWs) bands (ev): -56.5923 -56.5923 -56.5854 -56.5854 -56.5114 -56.5114 -56.5045 -56.5045 -26.5100 -26.5100 -26.4878 -26.4878 -26.3138 -26.3138 -26.2928 -26.2928 -15.9531 -15.9531 -15.8558 -15.8558 -15.4507 -15.4507 -15.3965 -15.3965 -15.2614 -15.2614 -15.2326 -15.2326 -15.1554 -15.1554 -15.1249 -15.1249 6.4610 6.4610 6.5653 6.5653 14.6621 14.6621 15.0591 15.0591 16.8942 16.8942 17.5829 17.5829 18.1014 18.1014 18.5970 18.5970 18.7543 18.7543 18.8586 18.8586 19.7690 19.7690 20.2882 20.2882 20.8097 20.8097 21.0156 21.0156 21.1451 21.1451 21.2216 21.2216 21.9316 21.9316 22.1236 22.1236 22.6314 22.6314 23.1884 23.1884 24.0275 24.0275 24.4633 24.4633 25.0444 25.0444 25.8455 25.8455 25.9654 25.9654 26.3860 26.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3101 PWs) bands (ev): -56.5754 -56.5754 -56.5616 -56.5616 -56.5078 -56.5078 -56.4941 -56.4941 -26.5402 -26.5402 -26.4979 -26.4979 -26.3797 -26.3797 -26.3395 -26.3395 -15.9900 -15.9900 -15.8113 -15.8113 -15.6367 -15.6367 -15.5338 -15.5338 -15.3994 -15.3994 -15.3594 -15.3594 -15.2336 -15.2336 -15.1282 -15.1282 6.7994 6.7994 6.8937 6.8937 15.3541 15.3541 15.7094 15.7094 15.7955 15.7955 16.9451 16.9451 18.3818 18.3818 18.5921 18.5921 18.6590 18.6590 18.7381 18.7381 19.5225 19.5225 20.1566 20.1566 20.2323 20.2323 20.5066 20.5066 20.7817 20.7817 21.3984 21.3984 22.4115 22.4115 22.5380 22.5380 23.3495 23.3495 24.1987 24.1987 24.4468 24.4468 24.5164 24.5164 25.3471 25.3471 26.0184 26.0184 26.3654 26.3654 26.5332 26.5332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5058 0.5058 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0955 ( 3096 PWs) bands (ev): -56.5725 -56.5725 -56.5656 -56.5656 -56.5037 -56.5037 -56.4970 -56.4970 -26.5314 -26.5314 -26.5107 -26.5107 -26.3674 -26.3674 -26.3478 -26.3478 -15.9564 -15.9564 -15.8726 -15.8726 -15.5997 -15.5997 -15.5541 -15.5541 -15.3821 -15.3821 -15.3614 -15.3614 -15.2101 -15.2101 -15.1559 -15.1559 6.8229 6.8229 6.8701 6.8701 15.3518 15.3518 15.4571 15.4571 16.2185 16.2185 16.7202 16.7202 18.4755 18.4755 18.6242 18.6242 18.6904 18.6904 18.9097 18.9097 19.3353 19.3353 19.7331 19.7331 20.6090 20.6090 20.6441 20.6441 20.7731 20.7731 21.1374 21.1374 22.3983 22.3983 22.4543 22.4543 23.5601 23.5601 23.9935 23.9935 24.4351 24.4351 24.9638 24.9638 25.2038 25.2038 25.9872 25.9872 26.1645 26.1645 26.4795 26.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7070 0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3113 PWs) bands (ev): -56.5540 -56.5540 -56.5403 -56.5403 -56.5016 -56.5016 -56.4881 -56.4881 -26.5579 -26.5579 -26.5186 -26.5186 -26.4365 -26.4365 -26.3988 -26.3988 -15.9968 -15.9968 -15.8672 -15.8672 -15.7714 -15.7714 -15.6978 -15.6978 -15.5075 -15.5075 -15.4384 -15.4384 -15.2856 -15.2856 -15.1678 -15.1678 7.1633 7.1633 7.1997 7.1997 15.0135 15.0135 15.8009 15.8009 15.9299 15.9299 16.1453 16.1453 18.2673 18.2673 18.2941 18.2941 18.6464 18.6464 18.7357 18.7357 19.4813 19.4813 19.6098 19.6098 20.1441 20.1441 20.5518 20.5518 21.1301 21.1301 21.9636 21.9636 22.4409 22.4409 23.3708 23.3708 24.4864 24.4864 24.8997 24.8997 25.2400 25.2400 25.4353 25.4353 25.9646 25.9646 26.3979 26.3979 26.5415 26.5415 26.8330 26.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0955 ( 3104 PWs) bands (ev): -56.5511 -56.5511 -56.5445 -56.5445 -56.4975 -56.4975 -56.4909 -56.4909 -26.5500 -26.5500 -26.5311 -26.5311 -26.4244 -26.4244 -26.4062 -26.4062 -15.9711 -15.9711 -15.9094 -15.9094 -15.7484 -15.7484 -15.7146 -15.7146 -15.4879 -15.4879 -15.4543 -15.4543 -15.2524 -15.2524 -15.1941 -15.1941 7.1725 7.1725 7.1907 7.1907 15.1492 15.1492 15.5270 15.5270 15.9653 15.9653 16.1671 16.1671 18.3539 18.3539 18.5318 18.5318 18.5440 18.5440 18.8999 18.8999 19.2482 19.2482 19.5418 19.5418 20.2091 20.2091 20.3885 20.3885 21.3197 21.3197 21.7483 21.7483 22.6361 22.6361 23.0883 23.0883 24.7253 24.7253 25.0918 25.0918 25.1457 25.1457 25.4568 25.4568 25.8207 25.8207 26.1431 26.1431 26.5155 26.5155 26.7718 26.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 3095 PWs) bands (ev): -56.5361 -56.5361 -56.5227 -56.5227 -56.4990 -56.4990 -56.4855 -56.4855 -26.5665 -26.5665 -26.5294 -26.5294 -26.4829 -26.4829 -26.4469 -26.4469 -16.0051 -16.0051 -15.9277 -15.9277 -15.8745 -15.8745 -15.8301 -15.8301 -15.5589 -15.5589 -15.4644 -15.4644 -15.3231 -15.3231 -15.2032 -15.2032 7.3895 7.3895 7.4733 7.4733 14.5400 14.5400 15.4717 15.4717 15.6675 15.6675 16.1480 16.1480 18.0279 18.0279 18.0605 18.0605 18.5693 18.5693 18.9474 18.9474 19.1445 19.1445 19.4187 19.4187 20.0720 20.0720 20.8251 20.8251 21.7273 21.7273 22.3313 22.3313 22.8384 22.8384 24.2367 24.2367 25.4453 25.4453 25.8929 25.8929 26.0722 26.0722 26.3506 26.3506 26.5142 26.5142 26.6781 26.6781 26.8155 26.8155 27.4010 27.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0955 ( 3102 PWs) bands (ev): -56.5336 -56.5336 -56.5272 -56.5272 -56.4945 -56.4945 -56.4881 -56.4881 -26.5596 -26.5596 -26.5423 -26.5423 -26.4703 -26.4703 -26.4535 -26.4535 -15.9871 -15.9871 -15.9481 -15.9481 -15.8660 -15.8660 -15.8435 -15.8435 -15.5369 -15.5369 -15.4922 -15.4922 -15.2856 -15.2856 -15.2280 -15.2280 7.4102 7.4102 7.4521 7.4521 14.7148 14.7148 15.1609 15.1609 15.7824 15.7824 16.0530 16.0530 18.1438 18.1438 18.3040 18.3040 18.4112 18.4112 18.7630 18.7630 19.2352 19.2352 19.7244 19.7244 19.9556 19.9556 20.5258 20.5258 21.9616 21.9616 22.4828 22.4828 22.7716 22.7716 23.6040 23.6040 25.7729 25.7729 26.0062 26.0062 26.1449 26.1449 26.2349 26.2349 26.5555 26.5555 26.6859 26.6859 26.8898 26.8898 27.2776 27.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3104 PWs) bands (ev): -56.5289 -56.5289 -56.5153 -56.5153 -56.4989 -56.4989 -56.4856 -56.4856 -26.5673 -26.5673 -26.5308 -26.5308 -26.5024 -26.5024 -26.4671 -26.4671 -16.0017 -16.0017 -15.9607 -15.9607 -15.9012 -15.9012 -15.8934 -15.8934 -15.5713 -15.5713 -15.4668 -15.4668 -15.3380 -15.3380 -15.2181 -15.2181 7.4731 7.4731 7.5757 7.5757 14.3720 14.3720 15.2816 15.2816 15.5540 15.5540 16.1696 16.1696 17.9425 17.9425 17.9523 17.9523 18.5335 18.5335 18.9532 18.9532 19.0429 19.0429 19.4261 19.4261 19.9676 19.9676 21.0833 21.0833 21.8697 21.8697 22.3883 22.3883 23.2033 23.2033 24.6211 24.6211 25.7816 25.7816 26.1649 26.1649 26.4845 26.4845 26.7152 26.7152 26.8530 26.8530 26.9299 26.9299 27.1195 27.1195 27.4298 27.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0955 ( 3102 PWs) bands (ev): -56.5264 -56.5264 -56.5201 -56.5201 -56.4942 -56.4942 -56.4880 -56.4880 -26.5610 -26.5610 -26.5446 -26.5446 -26.4889 -26.4889 -26.4731 -26.4731 -15.9872 -15.9872 -15.9635 -15.9635 -15.9102 -15.9102 -15.9020 -15.9020 -15.5482 -15.5482 -15.4991 -15.4991 -15.2990 -15.2990 -15.2420 -15.2420 7.4983 7.4983 7.5496 7.5496 14.5504 14.5504 14.9928 14.9928 15.6884 15.6884 16.0123 16.0123 18.0667 18.0667 18.2058 18.2058 18.3576 18.3576 18.6641 18.6641 19.2056 19.2056 19.7148 19.7148 19.9673 19.9673 20.7218 20.7218 22.1705 22.1705 22.7119 22.7119 22.9184 22.9184 23.7843 23.7843 26.1780 26.1780 26.3389 26.3389 26.6864 26.6864 26.7198 26.7198 26.9380 26.9380 27.1554 27.1554 27.1920 27.1920 27.4552 27.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 3099 PWs) bands (ev): -56.5998 -56.5998 -56.5861 -56.5861 -56.5173 -56.5173 -56.5033 -56.5033 -26.5147 -26.5147 -26.4687 -26.4687 -26.3149 -26.3149 -26.2711 -26.2711 -15.9929 -15.9929 -15.7820 -15.7820 -15.4675 -15.4675 -15.3402 -15.3402 -15.2660 -15.2660 -15.1973 -15.1973 -15.1330 -15.1330 -15.0952 -15.0952 6.3186 6.3186 6.5564 6.5564 14.2977 14.2977 15.2388 15.2388 16.7194 16.7194 17.7407 17.7407 18.2939 18.2939 18.5252 18.5252 18.7474 18.7474 19.0834 19.0834 19.5205 19.5205 20.5308 20.5308 21.0364 21.0364 21.0638 21.0638 21.2762 21.2762 21.4828 21.4828 21.6290 21.6290 22.0999 22.0999 22.3139 22.3139 23.7561 23.7561 23.9758 23.9758 24.1550 24.1550 24.5608 24.5608 25.1891 25.1891 26.0899 26.0899 26.4355 26.4355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0955 ( 3094 PWs) bands (ev): -56.5968 -56.5968 -56.5899 -56.5899 -56.5133 -56.5133 -56.5064 -56.5064 -26.5049 -26.5049 -26.4823 -26.4823 -26.3018 -26.3018 -26.2803 -26.2803 -15.9533 -15.9533 -15.8537 -15.8537 -15.4143 -15.4143 -15.3585 -15.3585 -15.2403 -15.2403 -15.1975 -15.1975 -15.1381 -15.1381 -15.1182 -15.1182 6.3762 6.3762 6.4952 6.4952 14.4772 14.4772 14.9197 14.9197 17.1261 17.1261 17.8295 17.8295 17.9533 17.9533 18.3484 18.3484 18.7506 18.7506 18.9446 18.9446 20.0105 20.0105 20.5098 20.5098 20.9365 20.9365 21.0553 21.0553 21.2176 21.2176 21.3037 21.3037 21.8523 21.8523 22.1258 22.1258 22.3900 22.3900 23.0280 23.0280 23.9582 23.9582 24.3152 24.3152 25.0400 25.0400 25.6983 25.6983 26.0249 26.0249 26.2811 26.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 3095 PWs) bands (ev): -56.5828 -56.5828 -56.5690 -56.5690 -56.5104 -56.5104 -56.4967 -56.4967 -26.5329 -26.5329 -26.4895 -26.4895 -26.3599 -26.3599 -26.3186 -26.3186 -15.9886 -15.9886 -15.7965 -15.7965 -15.5860 -15.5860 -15.4761 -15.4761 -15.3464 -15.3464 -15.3231 -15.3231 -15.2161 -15.2161 -15.1213 -15.1213 6.6575 6.6575 6.7939 6.7939 15.0825 15.0825 15.7215 15.7215 16.1314 16.1314 17.2398 17.2398 18.0883 18.0883 18.5683 18.5683 18.7059 18.7059 18.7715 18.7715 19.5474 19.5474 20.2926 20.2926 20.4805 20.4805 20.6880 20.6880 20.9840 20.9840 21.2122 21.2122 21.8683 21.8683 22.4920 22.4920 22.9411 22.9411 24.0888 24.0888 24.2864 24.2864 24.3316 24.3316 25.1731 25.1731 25.7688 25.7688 26.3114 26.3114 26.4738 26.4738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0955 ( 3096 PWs) bands (ev): -56.5798 -56.5798 -56.5730 -56.5730 -56.5065 -56.5065 -56.4996 -56.4996 -26.5238 -26.5238 -26.5026 -26.5026 -26.3474 -26.3474 -26.3272 -26.3272 -15.9528 -15.9528 -15.8627 -15.8627 -15.5448 -15.5448 -15.4955 -15.4955 -15.3337 -15.3337 -15.3144 -15.3144 -15.2013 -15.2013 -15.1488 -15.1488 6.6899 6.6899 6.7607 6.7607 15.1606 15.1606 15.4182 15.4182 16.5679 16.5679 17.1042 17.1042 18.0373 18.0373 18.2007 18.2007 18.8118 18.8118 19.1714 19.1714 19.4939 19.4939 20.2196 20.2196 20.4904 20.4904 20.7808 20.7808 20.8851 20.8851 20.9960 20.9960 22.0348 22.0348 22.3717 22.3717 23.1307 23.1307 23.6377 23.6377 24.4054 24.4054 24.7529 24.7529 25.1502 25.1502 25.8708 25.8708 26.0941 26.0941 26.3797 26.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 3095 PWs) bands (ev): -56.5620 -56.5620 -56.5483 -56.5483 -56.5037 -56.5037 -56.4899 -56.4899 -26.5518 -26.5518 -26.5116 -26.5116 -26.4148 -26.4148 -26.3762 -26.3762 -15.9894 -15.9894 -15.8362 -15.8362 -15.7165 -15.7165 -15.6301 -15.6301 -15.4711 -15.4711 -15.4203 -15.4203 -15.2788 -15.2788 -15.1621 -15.1621 7.0328 7.0328 7.0884 7.0884 15.4462 15.4462 15.8246 15.8246 15.9826 15.9826 16.4727 16.4727 17.7416 17.7416 18.4466 18.4466 18.5312 18.5312 18.7804 18.7804 19.8184 19.8184 19.9710 19.9710 20.3083 20.3083 20.5541 20.5541 20.6556 20.6556 21.4777 21.4777 22.3056 22.3056 22.7274 22.7274 24.0330 24.0330 24.5637 24.5637 24.9232 24.9232 25.0399 25.0399 25.8571 25.8571 26.2384 26.2384 26.4889 26.4889 26.6784 26.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 = 0.0833 0.3368 0.0955 ( 3096 PWs) bands (ev): -56.5591 -56.5591 -56.5524 -56.5524 -56.4996 -56.4996 -56.4928 -56.4928 -26.5436 -26.5436 -26.5241 -26.5241 -26.4027 -26.4027 -26.3840 -26.3840 -15.9604 -15.9604 -15.8874 -15.8874 -15.6889 -15.6889 -15.6473 -15.6473 -15.4557 -15.4557 -15.4265 -15.4265 -15.2496 -15.2496 -15.1887 -15.1887 7.0384 7.0384 7.0832 7.0832 15.4907 15.4907 15.6782 15.6782 16.1296 16.1296 16.3975 16.3975 17.8354 17.8354 18.0651 18.0651 18.9038 18.9038 19.1764 19.1764 19.4174 19.4174 19.7840 19.7840 20.4189 20.4189 20.4836 20.4836 20.8526 20.8526 21.2328 21.2328 22.4195 22.4195 22.6807 22.6807 24.1740 24.1740 24.6298 24.6298 24.9027 24.9027 25.0477 25.0477 25.7545 25.7545 26.0591 26.0591 26.3388 26.3388 26.5829 26.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 3097 PWs) bands (ev): -56.5421 -56.5421 -56.5286 -56.5286 -56.4996 -56.4996 -56.4859 -56.4859 -26.5644 -26.5644 -26.5268 -26.5268 -26.4669 -26.4669 -26.4303 -26.4303 -15.9993 -15.9993 -15.8973 -15.8973 -15.8295 -15.8295 -15.7691 -15.7691 -15.5536 -15.5536 -15.4701 -15.4701 -15.3272 -15.3272 -15.2056 -15.2056 7.3150 7.3150 7.3967 7.3967 14.8723 14.8723 15.7209 15.7209 15.9114 15.9114 16.2071 16.2071 17.5738 17.5738 18.3023 18.3023 18.4638 18.4638 18.8198 18.8198 19.3956 19.3956 19.7927 19.7927 20.2847 20.2847 20.4818 20.4818 21.4056 21.4056 22.0970 22.0970 22.3626 22.3626 23.6585 23.6585 25.0484 25.0484 25.2932 25.2932 25.5918 25.5918 25.9069 25.9069 26.4519 26.4519 26.5347 26.5347 26.7576 26.7576 27.1462 27.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0955 ( 3111 PWs) bands (ev): -56.5394 -56.5394 -56.5330 -56.5330 -56.4953 -56.4953 -56.4887 -56.4887 -26.5573 -26.5573 -26.5394 -26.5394 -26.4547 -26.4547 -26.4373 -26.4373 -15.9794 -15.9794 -15.9256 -15.9256 -15.8184 -15.8184 -15.7811 -15.7811 -15.5342 -15.5342 -15.4910 -15.4910 -15.2921 -15.2921 -15.2304 -15.2304 7.3231 7.3231 7.3885 7.3885 15.0270 15.0270 15.4305 15.4305 15.9916 15.9916 16.1948 16.1948 17.6753 17.6753 17.9902 17.9902 18.6943 18.6943 19.1600 19.1600 19.3231 19.3231 19.8093 19.8093 20.1118 20.1118 20.3111 20.3111 21.5885 21.5885 22.0014 22.0014 22.5817 22.5817 23.2613 23.2613 25.0819 25.0819 25.4454 25.4454 25.6270 25.6270 25.7788 25.7788 26.3780 26.3780 26.5979 26.5979 26.8176 26.8176 27.0665 27.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 3096 PWs) bands (ev): -56.5289 -56.5289 -56.5153 -56.5153 -56.4988 -56.4988 -56.4855 -56.4855 -26.5675 -26.5675 -26.5311 -26.5311 -26.5015 -26.5015 -26.4662 -26.4662 -16.0091 -16.0091 -15.9367 -15.9367 -15.9035 -15.9035 -15.8541 -15.8541 -15.5848 -15.5848 -15.4802 -15.4802 -15.3574 -15.3574 -15.2354 -15.2354 7.4729 7.4729 7.5874 7.5874 14.5462 14.5462 15.3698 15.3698 15.7161 15.7161 16.2732 16.2732 17.5272 17.5272 18.1761 18.1761 18.2296 18.2296 19.0361 19.0361 19.1435 19.1435 19.7083 19.7083 20.1742 20.1742 20.6285 20.6285 21.8552 21.8552 22.3245 22.3245 22.9687 22.9687 24.4470 24.4470 25.5625 25.5625 26.0069 26.0069 26.1674 26.1674 26.4523 26.4523 26.5750 26.5750 26.8205 26.8205 27.0599 27.0599 27.2668 27.2668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5031 0.5031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0955 ( 3110 PWs) bands (ev): -56.5265 -56.5265 -56.5202 -56.5202 -56.4942 -56.4942 -56.4880 -56.4880 -26.5612 -26.5612 -26.5448 -26.5448 -26.4882 -26.4882 -26.4723 -26.4723 -15.9963 -15.9963 -15.9446 -15.9446 -15.9074 -15.9074 -15.8620 -15.8620 -15.5629 -15.5629 -15.5105 -15.5105 -15.3194 -15.3194 -15.2585 -15.2585 7.4877 7.4877 7.5719 7.5719 14.7094 14.7094 15.1145 15.1145 15.8432 15.8432 16.1433 16.1433 17.6059 17.6059 17.9272 17.9272 18.4856 18.4856 18.9739 18.9739 19.4090 19.4090 19.8100 19.8100 19.9763 19.9763 20.4829 20.4829 22.0962 22.0962 22.5633 22.5633 22.7940 22.7940 23.6299 23.6299 25.8530 25.8530 26.1292 26.1292 26.2389 26.2389 26.4325 26.4325 26.7530 26.7530 26.9417 26.9417 27.2019 27.2019 27.3862 27.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3110 PWs) bands (ev): -56.5649 -56.5649 -56.5513 -56.5513 -56.5046 -56.5046 -56.4907 -56.4907 -26.5495 -26.5495 -26.5089 -26.5089 -26.4071 -26.4071 -26.3680 -26.3680 -15.9851 -15.9851 -15.8218 -15.8218 -15.6950 -15.6950 -15.6044 -15.6044 -15.4495 -15.4495 -15.4165 -15.4165 -15.2841 -15.2841 -15.1668 -15.1668 6.9814 6.9814 7.0541 7.0541 15.7974 15.7974 15.8341 15.8341 16.1327 16.1327 16.5516 16.5516 17.3347 17.3347 18.2741 18.2741 18.4345 18.4345 19.0970 19.0970 19.8345 19.8345 20.0861 20.0861 20.2561 20.2561 20.6551 20.6551 20.8155 20.8155 21.2374 21.2374 21.9140 21.9140 22.4041 22.4041 23.8847 23.8847 24.4628 24.4628 24.8339 24.8339 24.9563 24.9563 25.8551 25.8551 26.1248 26.1248 26.4439 26.4439 26.7487 26.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2395 0.2395 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 = 0.1667 0.2887 0.0955 ( 3098 PWs) bands (ev): -56.5620 -56.5620 -56.5553 -56.5553 -56.5004 -56.5004 -56.4937 -56.4937 -26.5411 -26.5411 -26.5214 -26.5214 -26.3949 -26.3949 -26.3759 -26.3759 -15.9548 -15.9548 -15.8769 -15.8769 -15.6658 -15.6658 -15.6205 -15.6205 -15.4413 -15.4413 -15.4123 -15.4123 -15.2580 -15.2580 -15.1931 -15.1931 6.9880 6.9880 7.0478 7.0478 15.7189 15.7189 15.7760 15.7760 16.3495 16.3495 16.5562 16.5562 17.3917 17.3917 17.6965 17.6965 18.9966 18.9966 19.4384 19.4384 19.5142 19.5142 19.9688 19.9688 20.3967 20.3967 20.5207 20.5207 20.7954 20.7954 20.9441 20.9441 22.1501 22.1501 22.4355 22.4355 24.0009 24.0009 24.5008 24.5008 24.8264 24.8264 24.9261 24.9261 25.7655 25.7655 26.0320 26.0320 26.2431 26.2431 26.5002 26.5002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 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 = 0.1667 0.3849-0.0000 ( 3098 PWs) bands (ev): -56.5454 -56.5454 -56.5318 -56.5318 -56.5001 -56.5001 -56.4863 -56.4863 -26.5629 -26.5629 -26.5249 -26.5249 -26.4576 -26.4576 -26.4207 -26.4207 -15.9894 -15.9894 -15.8689 -15.8689 -15.7932 -15.7932 -15.7213 -15.7213 -15.5508 -15.5508 -15.4845 -15.4845 -15.3490 -15.3490 -15.2233 -15.2233 7.2690 7.2690 7.3639 7.3639 15.4448 15.4448 15.9489 15.9489 16.2364 16.2364 16.3706 16.3706 16.8187 16.8187 18.0455 18.0455 18.4410 18.4410 19.0770 19.0770 19.7478 19.7478 19.8266 19.8266 20.3827 20.3827 20.6424 20.6424 21.1285 21.1285 21.5396 21.5396 21.8731 21.8731 22.8795 22.8795 24.7237 24.7237 24.8108 24.8108 25.3344 25.3344 25.6757 25.6757 26.4856 26.4856 26.7300 26.7300 26.8544 26.8544 27.0689 27.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0955 ( 3108 PWs) bands (ev): -56.5427 -56.5427 -56.5361 -56.5361 -56.4958 -56.4958 -56.4892 -56.4892 -26.5556 -26.5556 -26.5374 -26.5374 -26.4455 -26.4455 -26.4278 -26.4278 -15.9679 -15.9679 -15.9022 -15.9022 -15.7815 -15.7815 -15.7322 -15.7322 -15.5386 -15.5386 -15.4936 -15.4936 -15.3173 -15.3173 -15.2472 -15.2472 7.2701 7.2701 7.3628 7.3628 15.5424 15.5424 15.7931 15.7931 16.2728 16.2728 16.4083 16.4083 16.9609 16.9609 17.4273 17.4273 19.0849 19.0849 19.3251 19.3251 19.5636 19.5636 19.8011 19.8011 20.2759 20.2759 20.4555 20.4555 21.1484 21.1484 21.3519 21.3519 22.2400 22.2400 22.7489 22.7489 24.6799 24.6799 24.9187 24.9187 25.3190 25.3190 25.6105 25.6105 26.3385 26.3385 26.6540 26.6540 26.7828 26.7828 26.9631 26.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3103 PWs) bands (ev): -56.5290 -56.5290 -56.5155 -56.5155 -56.4989 -56.4989 -56.4854 -56.4854 -26.5678 -26.5678 -26.5317 -26.5317 -26.4998 -26.4998 -26.4644 -26.4644 -16.0097 -16.0097 -15.9138 -15.9138 -15.8633 -15.8633 -15.7967 -15.7967 -15.6129 -15.6129 -15.5117 -15.5117 -15.4006 -15.4006 -15.2727 -15.2727 7.4735 7.4735 7.6098 7.6098 15.0325 15.0325 15.5373 15.5373 16.1183 16.1183 16.4851 16.4851 16.8436 16.8436 17.6783 17.6783 18.7013 18.7013 18.9496 18.9496 19.4976 19.4976 19.9601 19.9601 20.1865 20.1865 20.6268 20.6268 21.5842 21.5842 21.9332 21.9332 22.3663 22.3663 23.8732 23.8732 25.0935 25.0935 25.2501 25.2501 25.5914 25.5914 26.1991 26.1991 26.5920 26.5920 26.9812 26.9812 27.1033 27.1033 27.2956 27.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0955 ( 3100 PWs) bands (ev): -56.5265 -56.5265 -56.5202 -56.5202 -56.4942 -56.4942 -56.4879 -56.4879 -26.5616 -26.5616 -26.5451 -26.5451 -26.4866 -26.4866 -26.4704 -26.4704 -15.9955 -15.9955 -15.9317 -15.9317 -15.8602 -15.8602 -15.8047 -15.8047 -15.5963 -15.5963 -15.5333 -15.5333 -15.3662 -15.3662 -15.2935 -15.2935 7.4785 7.4785 7.6047 7.6047 15.1415 15.1415 15.4138 15.4138 16.1946 16.1946 16.4294 16.4294 16.9321 16.9321 17.3079 17.3079 18.8981 18.8981 19.3678 19.3678 19.5070 19.5070 19.8558 19.8558 20.0612 20.0612 20.3865 20.3865 21.7905 21.7905 22.0756 22.0756 22.4353 22.4353 23.2684 23.2684 25.0905 25.0905 25.2946 25.2946 25.9301 25.9301 26.1397 26.1397 26.5651 26.5651 27.0266 27.0266 27.1826 27.1826 27.4684 27.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 3110 PWs) bands (ev): -56.5216 -56.5216 -56.5083 -56.5083 -56.4998 -56.4998 -56.4864 -56.4864 -26.5667 -26.5667 -26.5311 -26.5311 -26.5185 -26.5185 -26.4835 -26.4835 -16.0239 -16.0239 -15.9306 -15.9306 -15.8885 -15.8885 -15.8229 -15.8229 -15.6315 -15.6315 -15.5148 -15.5148 -15.4219 -15.4219 -15.2932 -15.2932 7.5501 7.5501 7.7021 7.7021 14.8691 14.8691 15.3631 15.3631 16.0399 16.0399 16.5068 16.5068 16.9994 16.9994 17.4462 17.4462 18.5522 18.5522 19.2667 19.2667 19.3576 19.3576 19.9069 19.9069 20.1225 20.1225 20.5281 20.5281 21.7852 21.7852 22.2390 22.2390 22.7369 22.7369 24.4936 24.4936 25.2521 25.2521 25.5471 25.5471 25.7609 25.7609 26.2781 26.2781 26.5469 26.5469 26.7167 26.7167 26.9634 26.9634 27.4347 27.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0955 ( 3099 PWs) bands (ev): -56.5194 -56.5194 -56.5135 -56.5135 -56.4944 -56.4944 -56.4885 -56.4885 -26.5612 -26.5612 -26.5461 -26.5461 -26.5036 -26.5036 -26.4887 -26.4887 -16.0111 -16.0111 -15.9471 -15.9471 -15.8855 -15.8855 -15.8300 -15.8300 -15.6128 -15.6128 -15.5417 -15.5417 -15.3864 -15.3864 -15.3123 -15.3123 7.5562 7.5562 7.6957 7.6957 14.9767 14.9767 15.2505 15.2505 16.1384 16.1384 16.4185 16.4185 16.9985 16.9985 17.2273 17.2273 18.7795 18.7795 19.3253 19.3253 19.6553 19.6553 19.7666 19.7666 19.9981 19.9981 20.3667 20.3667 22.0643 22.0643 22.4211 22.4211 22.6540 22.6540 23.4957 23.4957 25.6061 25.6061 25.8161 25.8161 26.0260 26.0260 26.1802 26.1802 26.5513 26.5513 26.6834 26.6834 27.1489 27.1489 27.6168 27.6168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 3098 PWs) bands (ev): -56.5290 -56.5290 -56.5155 -56.5155 -56.4988 -56.4988 -56.4854 -56.4854 -26.5681 -26.5681 -26.5319 -26.5319 -26.4989 -26.4989 -26.4635 -26.4635 -16.0073 -16.0073 -15.9028 -15.9028 -15.8379 -15.8379 -15.7670 -15.7670 -15.6263 -15.6263 -15.5319 -15.5319 -15.4253 -15.4253 -15.2931 -15.2931 7.4743 7.4743 7.6207 7.6207 15.4744 15.4744 15.6931 15.6931 16.1825 16.1825 16.4167 16.4167 16.6074 16.6074 17.4962 17.4962 18.6913 18.6913 19.2725 19.2725 19.6899 19.6899 19.7727 19.7727 20.2217 20.2217 20.8871 20.8871 21.3498 21.3498 21.6893 21.6893 22.0486 22.0486 23.3867 23.3867 24.7609 24.7609 25.0829 25.0829 25.3834 25.3834 26.0750 26.0750 26.6426 26.6426 27.0699 27.0699 27.2486 27.2486 27.3904 27.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0955 ( 3079 PWs) bands (ev): -56.5264 -56.5264 -56.5202 -56.5202 -56.4940 -56.4940 -56.4878 -56.4878 -26.5618 -26.5618 -26.5451 -26.5451 -26.4859 -26.4859 -26.4694 -26.4694 -15.9920 -15.9920 -15.9243 -15.9243 -15.8319 -15.8319 -15.7756 -15.7756 -15.6162 -15.6162 -15.5440 -15.5440 -15.3945 -15.3945 -15.3123 -15.3123 7.4762 7.4762 7.6188 7.6188 15.4996 15.4996 15.6615 15.6615 16.3264 16.3264 16.4860 16.4860 16.6144 16.6144 16.9975 16.9975 19.2010 19.2010 19.3753 19.3753 19.5863 19.5863 19.6612 19.6612 20.2449 20.2449 20.6535 20.6535 21.4579 21.4579 21.6844 21.6844 22.2864 22.2864 22.9993 22.9993 24.7885 24.7885 24.8857 24.8857 25.8097 25.8097 26.1189 26.1189 26.5301 26.5301 27.0652 27.0652 27.2171 27.2171 27.4773 27.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5292-0.0000 ( 3082 PWs) bands (ev): -56.5166 -56.5166 -56.5031 -56.5031 -56.5011 -56.5011 -56.4875 -56.4875 -26.5646 -26.5646 -26.5305 -26.5305 -26.5282 -26.5282 -26.4944 -26.4944 -16.0324 -16.0324 -15.9342 -15.9342 -15.8305 -15.8305 -15.7793 -15.7793 -15.6799 -15.6799 -15.5506 -15.5506 -15.4790 -15.4790 -15.3424 -15.3424 7.5980 7.5980 7.7744 7.7744 15.2887 15.2887 15.4902 15.4902 16.2887 16.2887 16.5105 16.5105 16.7070 16.7070 16.9494 16.9494 19.0113 19.0113 19.1265 19.1265 19.7188 19.7188 19.9118 19.9118 20.0988 20.0988 20.7137 20.7137 21.4915 21.4915 22.2460 22.2460 22.4264 22.4264 24.2728 24.2728 24.9708 24.9708 25.1860 25.1860 25.2799 25.2799 26.0810 26.0810 26.2140 26.2140 26.5271 26.5271 26.9165 26.9165 27.8475 27.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5292 0.0955 ( 3086 PWs) bands (ev): -56.5146 -56.5146 -56.5094 -56.5094 -56.4948 -56.4948 -56.4895 -56.4895 -26.5602 -26.5602 -26.5464 -26.5464 -26.5126 -26.5126 -26.4985 -26.4985 -16.0177 -16.0177 -15.9552 -15.9552 -15.8256 -15.8256 -15.7871 -15.7871 -15.6697 -15.6697 -15.5642 -15.5642 -15.4524 -15.4524 -15.3566 -15.3566 7.5994 7.5994 7.7731 7.7731 15.3206 15.3206 15.5044 15.5044 16.3074 16.3074 16.5439 16.5439 16.6841 16.6841 16.7685 16.7685 19.1492 19.1492 19.2773 19.2773 19.6126 19.6126 19.7393 19.7393 20.2861 20.2861 20.5798 20.5798 21.7546 21.7546 22.1428 22.1428 22.5994 22.5994 23.4153 23.4153 25.0586 25.0586 25.1708 25.1708 25.9001 25.9001 25.9743 25.9743 26.4196 26.4196 26.6708 26.6708 26.9403 26.9403 27.8622 27.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3090 PWs) bands (ev): -56.5069 -56.5069 -56.5069 -56.5069 -56.4936 -56.4936 -56.4936 -56.4936 -26.5560 -26.5560 -26.5475 -26.5475 -26.5218 -26.5218 -26.5122 -26.5122 -16.0428 -16.0428 -15.9447 -15.9447 -15.7737 -15.7737 -15.7611 -15.7611 -15.7405 -15.7405 -15.5682 -15.5682 -15.5155 -15.5155 -15.3737 -15.3737 7.6454 7.6454 7.8370 7.8370 15.2288 15.2288 15.8333 15.8333 16.2013 16.2013 16.3688 16.3688 16.6711 16.6711 16.8192 16.8192 18.9270 18.9270 19.3603 19.3603 19.8072 19.8072 20.0036 20.0036 20.3089 20.3089 20.3887 20.3887 21.4779 21.4779 22.3149 22.3149 22.7225 22.7225 24.7246 24.7246 24.9263 24.9263 25.1418 25.1418 25.2266 25.2266 25.6269 25.6269 25.6314 25.6314 26.4521 26.4521 26.6000 26.6000 28.0940 28.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.0955 ( 3090 PWs) bands (ev): -56.5070 -56.5070 -56.5070 -56.5070 -56.4935 -56.4935 -56.4935 -56.4935 -26.5559 -26.5559 -26.5474 -26.5474 -26.5220 -26.5220 -26.5123 -26.5123 -16.0272 -16.0272 -15.9670 -15.9670 -15.7738 -15.7738 -15.7609 -15.7609 -15.7381 -15.7381 -15.5684 -15.5684 -15.5011 -15.5011 -15.3836 -15.3836 7.6454 7.6454 7.8372 7.8372 15.3350 15.3350 15.6811 15.6811 16.1935 16.1935 16.3748 16.3748 16.6947 16.6947 16.8223 16.8223 19.0732 19.0732 19.3027 19.3027 19.6094 19.6094 19.7909 19.7909 20.5126 20.5126 20.6217 20.6217 21.6801 21.6801 22.1245 22.1245 22.8556 22.8556 23.6073 23.6073 25.2015 25.2015 25.2082 25.2082 25.4703 25.4703 25.5755 25.5755 26.2867 26.2867 26.5501 26.5501 26.7066 26.7066 28.0617 28.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 24.4471 ev ! total energy = -754.67229118 Ry Harris-Foulkes estimate = -754.67229119 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.30121931 Ry hartree contribution = 79.71292660 Ry xc contribution = -170.99079320 Ry ewald contribution = -603.09302880 Ry smearing contrib. (-TS) = -0.00017648 Ry convergence has been achieved in 8 iterations Writing output data file Re2N.save init_run : 1.64s CPU 1.75s WALL ( 1 calls) electrons : 46.40s CPU 47.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.55s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.37s CPU 41.12s WALL ( 8 calls) sum_band : 5.56s CPU 5.66s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.46s CPU 0.48s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 646 calls) cegterg : 39.09s CPU 39.74s WALL ( 304 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.46s WALL ( 304 calls) addusdens : 0.15s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 21.20s CPU 21.70s WALL ( 1258 calls) s_psi : 1.87s CPU 1.84s WALL ( 1258 calls) g_psi : 0.04s CPU 0.05s WALL ( 916 calls) cdiaghg : 13.16s CPU 13.35s WALL ( 1220 calls) cegterg:over : 1.52s CPU 1.50s WALL ( 916 calls) cegterg:upda : 1.09s CPU 1.12s WALL ( 916 calls) cegterg:last : 0.40s CPU 0.43s WALL ( 304 calls) cdiaghg:chol : 0.71s CPU 0.78s WALL ( 1220 calls) cdiaghg:inve : 0.55s CPU 0.52s WALL ( 1220 calls) cdiaghg:para : 0.91s CPU 0.95s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 16.92s CPU 17.29s WALL ( 1258 calls) h_psi:vnl : 4.22s CPU 4.34s WALL ( 1258 calls) add_vuspsi : 2.28s CPU 2.30s WALL ( 1258 calls) General routines calbec : 2.56s CPU 2.68s WALL ( 1562 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 18.93s CPU 19.36s WALL ( 329356 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 7.85s CPU 7.97s WALL ( 329687 calls) PWSCF : 51.44s CPU 53.97s WALL This run was terminated on: 20:56:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=