Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:52:29 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 21 11 3 3668 1439 227 Max 23 12 4 3685 1470 270 Sum 769 421 121 132245 52293 8841 bravais-lattice index = 14 lattice parameter (alat) = 5.8411 a.u. unit-cell volume = 1323.7930 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 5.841143 celldm(2)= 1.000000 celldm(3)= 7.670010 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 7.670010 ) 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 0.130378 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ta 13.00 180.94790 Ta( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 ) ( -3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( -3.8350049 ) 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 ) ( -3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( -3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( 3.8350049 ) 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 ) ( -3.8350049 ) 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 ) ( -3.8350049 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0434593), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0434593), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0434593), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0434593), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0434593), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0434593), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0434593), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0434593), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0434593), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0434593), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0434593), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0434593), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 132245 G-vectors FFT dimensions: ( 36, 36, 270) Smooth grid: 52293 G-vectors FFT dimensions: ( 25, 25, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 414, 160) NL pseudopotentials 1.34 Mb ( 207, 424) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3675) G-vector shells 0.01 Mb ( 1636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 414, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 2.07 Mb ( 424, 2, 160) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 133.98861, renormalised to 134.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 22.2 secs total energy = -1207.89978880 Ry Harris-Foulkes estimate = -1211.12461109 Ry estimated scf accuracy < 4.16346002 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 4.3 total cpu time spent up to now is 44.8 secs total energy = -1201.77289947 Ry Harris-Foulkes estimate = -1213.91800519 Ry estimated scf accuracy < 59.94871007 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 5.1 total cpu time spent up to now is 71.4 secs total energy = -1202.62753118 Ry Harris-Foulkes estimate = -1216.67622793 Ry estimated scf accuracy < 163.84094879 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 4.4 total cpu time spent up to now is 93.1 secs total energy = -1210.02439005 Ry Harris-Foulkes estimate = -1210.16737020 Ry estimated scf accuracy < 0.45592585 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 2.2 total cpu time spent up to now is 106.5 secs total energy = -1210.07769277 Ry Harris-Foulkes estimate = -1210.08769714 Ry estimated scf accuracy < 0.04083426 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 4.6 total cpu time spent up to now is 123.2 secs total energy = -1210.07436973 Ry Harris-Foulkes estimate = -1210.08084618 Ry estimated scf accuracy < 0.01456551 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 4.5 total cpu time spent up to now is 143.8 secs total energy = -1210.07743261 Ry Harris-Foulkes estimate = -1210.07814585 Ry estimated scf accuracy < 0.00213561 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 4.8 total cpu time spent up to now is 161.4 secs total energy = -1210.07750077 Ry Harris-Foulkes estimate = -1210.07772208 Ry estimated scf accuracy < 0.00047309 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 176.4 secs total energy = -1210.07758728 Ry Harris-Foulkes estimate = -1210.07759411 Ry estimated scf accuracy < 0.00002133 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.2 total cpu time spent up to now is 192.3 secs total energy = -1210.07759170 Ry Harris-Foulkes estimate = -1210.07759198 Ry estimated scf accuracy < 0.00000082 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 207.8 secs total energy = -1210.07759186 Ry Harris-Foulkes estimate = -1210.07759188 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 3.2 total cpu time spent up to now is 226.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6539 PWs) bands (ev): -50.0714 -50.0714 -50.0713 -50.0713 -50.0495 -50.0495 -50.0495 -50.0495 -49.7685 -49.7685 -49.7684 -49.7684 -49.7683 -49.7683 -49.7682 -49.7682 -22.9409 -22.9409 -22.9409 -22.9409 -22.8612 -22.8612 -22.8612 -22.8612 -22.5913 -22.5913 -22.5904 -22.5904 -22.5883 -22.5883 -22.5875 -22.5875 -14.5806 -14.5806 -14.5796 -14.5796 -14.3452 -14.3452 -14.3427 -14.3427 -14.0146 -14.0146 -14.0145 -14.0145 -13.9769 -13.9769 -13.9768 -13.9768 -13.9677 -13.9677 -13.9603 -13.9603 -13.8906 -13.8906 -13.8849 -13.8849 -13.7091 -13.7091 -13.7086 -13.7086 -13.7085 -13.7085 -13.7080 -13.7080 3.7891 3.7891 3.8102 3.8102 4.8290 4.8290 4.8960 4.8960 6.5719 6.5719 6.6915 6.6915 9.0932 9.0932 9.6904 9.6904 9.8524 9.8524 10.7115 10.7115 11.6629 11.6629 12.1853 12.1853 13.6345 13.6345 13.6376 13.6376 13.7539 13.7539 13.7581 13.7581 13.8031 13.8031 13.8077 13.8077 13.9026 13.9026 13.9075 13.9075 14.1362 14.1362 14.6479 14.6479 14.8157 14.8157 14.8189 14.8189 14.8837 14.8837 14.8869 14.8869 15.5999 15.5999 16.3087 16.3087 16.6296 16.6296 17.0208 17.0208 17.4706 17.4706 17.4867 17.4867 17.9294 17.9294 17.9498 17.9498 18.7926 18.7926 18.8352 18.8352 18.9953 18.9953 19.0112 19.0112 19.0551 19.0551 19.0672 19.0672 19.1886 19.1886 19.2873 19.2873 19.7044 19.7044 19.7890 19.7890 19.8877 19.8877 20.0185 20.0185 20.3903 20.3903 20.3988 20.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0435 ( 6532 PWs) bands (ev): -50.0714 -50.0714 -50.0714 -50.0714 -50.0495 -50.0495 -50.0495 -50.0495 -49.7684 -49.7684 -49.7684 -49.7684 -49.7682 -49.7682 -49.7682 -49.7682 -22.9408 -22.9408 -22.9407 -22.9407 -22.8613 -22.8613 -22.8613 -22.8613 -22.5911 -22.5911 -22.5908 -22.5908 -22.5880 -22.5880 -22.5875 -22.5875 -14.5801 -14.5801 -14.5798 -14.5798 -14.3447 -14.3447 -14.3434 -14.3434 -14.0145 -14.0145 -14.0144 -14.0144 -13.9769 -13.9769 -13.9769 -13.9769 -13.9661 -13.9661 -13.9624 -13.9624 -13.8889 -13.8889 -13.8861 -13.8861 -13.7091 -13.7091 -13.7088 -13.7088 -13.7082 -13.7082 -13.7081 -13.7081 3.7942 3.7942 3.8047 3.8047 4.8455 4.8455 4.8789 4.8789 6.6014 6.6014 6.6612 6.6612 9.1822 9.1822 9.4211 9.4211 10.1663 10.1663 10.5275 10.5275 11.8181 11.8181 12.0698 12.0698 13.6353 13.6353 13.6369 13.6369 13.7551 13.7551 13.7571 13.7571 13.8043 13.8043 13.8066 13.8066 13.9038 13.9038 13.9062 13.9062 14.2503 14.2503 14.4975 14.4975 14.8165 14.8165 14.8181 14.8181 14.8845 14.8845 14.8859 14.8859 15.7689 15.7689 16.0888 16.0888 16.7906 16.7906 16.9596 16.9596 17.4746 17.4746 17.4826 17.4826 17.9343 17.9343 17.9445 17.9445 18.8021 18.8021 18.8232 18.8232 19.0034 19.0034 19.0166 19.0166 19.0474 19.0474 19.0600 19.0600 19.2138 19.2138 19.2630 19.2630 19.7241 19.7241 19.7662 19.7662 19.9170 19.9170 19.9813 19.9813 20.4256 20.4256 20.4282 20.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 6511 PWs) bands (ev): -50.0659 -50.0659 -50.0659 -50.0659 -50.0453 -50.0453 -50.0453 -50.0453 -49.7639 -49.7639 -49.7638 -49.7638 -49.7637 -49.7637 -49.7636 -49.7636 -22.9524 -22.9524 -22.9524 -22.9524 -22.8774 -22.8774 -22.8773 -22.8773 -22.6109 -22.6109 -22.6106 -22.6106 -22.6011 -22.6011 -22.6009 -22.6009 -14.5779 -14.5779 -14.5772 -14.5772 -14.3577 -14.3577 -14.3553 -14.3553 -14.0756 -14.0756 -14.0750 -14.0750 -14.0617 -14.0617 -14.0606 -14.0606 -13.9592 -13.9592 -13.9539 -13.9539 -13.9124 -13.9124 -13.9072 -13.9072 -13.7649 -13.7649 -13.7644 -13.7644 -13.7632 -13.7632 -13.7628 -13.7628 4.0691 4.0691 4.0877 4.0877 5.0400 5.0400 5.0967 5.0967 6.6718 6.6718 6.7620 6.7620 9.3841 9.3841 9.9131 9.9131 10.0699 10.0699 10.8718 10.8718 11.7600 11.7600 12.3145 12.3145 13.1505 13.1505 13.2049 13.2049 13.2414 13.2414 13.5178 13.5178 13.8644 13.8644 13.8682 13.8682 13.9518 13.9518 13.9568 13.9568 14.3656 14.3656 14.4475 14.4475 14.4742 14.4742 14.7010 14.7010 14.7068 14.7068 14.7436 14.7436 15.6285 15.6285 16.2371 16.2371 16.6906 16.6906 16.8561 16.8561 16.9287 16.9287 17.3511 17.3511 17.7984 17.7984 18.0188 18.0188 18.0941 18.0941 18.1683 18.1683 18.5635 18.5635 18.6458 18.6458 18.9583 18.9583 19.1739 19.1739 19.2878 19.2878 19.3817 19.3817 19.5475 19.5475 19.6228 19.6228 20.0865 20.0865 20.1099 20.1099 20.1988 20.1988 20.3452 20.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9546 0.9546 0.0826 0.0826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0435 ( 6508 PWs) bands (ev): -50.0659 -50.0659 -50.0659 -50.0659 -50.0453 -50.0453 -50.0452 -50.0452 -49.7638 -49.7638 -49.7638 -49.7638 -49.7637 -49.7637 -49.7636 -49.7636 -22.9524 -22.9524 -22.9524 -22.9524 -22.8773 -22.8773 -22.8773 -22.8773 -22.6108 -22.6108 -22.6107 -22.6107 -22.6010 -22.6010 -22.6009 -22.6009 -14.5777 -14.5777 -14.5773 -14.5773 -14.3571 -14.3571 -14.3559 -14.3559 -14.0754 -14.0754 -14.0751 -14.0751 -14.0615 -14.0615 -14.0609 -14.0609 -13.9580 -13.9580 -13.9554 -13.9554 -13.9110 -13.9110 -13.9084 -13.9084 -13.7648 -13.7648 -13.7645 -13.7645 -13.7631 -13.7631 -13.7629 -13.7629 4.0736 4.0736 4.0829 4.0829 5.0540 5.0540 5.0823 5.0823 6.6943 6.6943 6.7393 6.7393 9.4616 9.4616 9.6730 9.6730 10.3571 10.3571 10.6961 10.6961 11.9182 11.9182 12.1838 12.1838 13.1530 13.1530 13.1662 13.1662 13.3515 13.3515 13.4728 13.4728 13.8654 13.8654 13.8673 13.8673 13.9529 13.9529 13.9555 13.9555 14.3824 14.3824 14.4162 14.4162 14.5348 14.5348 14.6533 14.6533 14.7071 14.7071 14.7099 14.7099 15.7672 15.7672 16.0489 16.0489 16.7949 16.7949 16.8461 16.8461 17.0051 17.0051 17.2221 17.2221 17.8829 17.8829 17.9894 17.9894 18.1003 18.1003 18.1346 18.1346 18.5826 18.5826 18.6233 18.6233 19.0107 19.0107 19.1124 19.1124 19.3462 19.3462 19.4012 19.4012 19.5204 19.5204 19.5683 19.5683 20.1085 20.1085 20.1164 20.1164 20.2285 20.2285 20.3076 20.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9301 0.9301 0.5165 0.5165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 6495 PWs) bands (ev): -50.0520 -50.0520 -50.0520 -50.0520 -50.0346 -50.0346 -50.0346 -50.0346 -49.7522 -49.7522 -49.7522 -49.7522 -49.7521 -49.7521 -49.7520 -49.7520 -22.9814 -22.9814 -22.9813 -22.9813 -22.9193 -22.9193 -22.9192 -22.9192 -22.6554 -22.6554 -22.6553 -22.6553 -22.6408 -22.6408 -22.6407 -22.6407 -14.5778 -14.5778 -14.5774 -14.5774 -14.4133 -14.4133 -14.4121 -14.4121 -14.2396 -14.2396 -14.2388 -14.2388 -14.1772 -14.1772 -14.1769 -14.1769 -14.0266 -14.0266 -14.0253 -14.0253 -13.9998 -13.9998 -13.9989 -13.9989 -13.8664 -13.8664 -13.8654 -13.8654 -13.8543 -13.8543 -13.8532 -13.8532 4.8010 4.8010 4.8127 4.8127 5.5424 5.5424 5.5734 5.5734 6.8052 6.8052 6.8397 6.8397 10.0508 10.0508 10.2636 10.2636 10.8540 10.8540 11.3219 11.3219 11.9616 11.9616 12.3407 12.3407 12.3991 12.3991 12.5269 12.5269 12.7356 12.7356 12.9988 12.9988 13.6507 13.6507 13.7359 13.7359 13.9720 13.9720 13.9898 13.9898 14.0796 14.0796 14.0915 14.0915 14.3656 14.3656 14.6204 14.6204 14.6266 14.6266 14.6621 14.6621 15.3864 15.3864 15.6097 15.6097 15.8235 15.8235 15.8730 15.8730 16.7453 16.7453 16.8762 16.8762 17.6405 17.6405 18.2161 18.2161 18.3246 18.3246 18.6492 18.6492 18.7945 18.7945 18.8309 18.8309 18.8824 18.8824 19.1406 19.1406 19.2661 19.2661 19.3878 19.3878 19.5620 19.5620 19.6939 19.6939 19.7892 19.7892 20.2631 20.2631 20.4264 20.4264 20.6415 20.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0435 ( 6487 PWs) bands (ev): -50.0520 -50.0520 -50.0520 -50.0520 -50.0346 -50.0346 -50.0346 -50.0346 -49.7522 -49.7522 -49.7522 -49.7522 -49.7521 -49.7521 -49.7520 -49.7520 -22.9814 -22.9814 -22.9813 -22.9813 -22.9193 -22.9193 -22.9192 -22.9192 -22.6553 -22.6553 -22.6553 -22.6553 -22.6407 -22.6407 -22.6407 -22.6407 -14.5777 -14.5777 -14.5774 -14.5774 -14.4129 -14.4129 -14.4124 -14.4124 -14.2394 -14.2394 -14.2390 -14.2390 -14.1771 -14.1771 -14.1769 -14.1769 -14.0263 -14.0263 -14.0256 -14.0256 -13.9995 -13.9995 -13.9990 -13.9990 -13.8662 -13.8662 -13.8657 -13.8657 -13.8540 -13.8540 -13.8535 -13.8535 4.8039 4.8039 4.8097 4.8097 5.5501 5.5501 5.5656 5.5656 6.8139 6.8139 6.8312 6.8312 10.0924 10.0924 10.1945 10.1945 10.9685 10.9685 11.1903 11.1903 12.0864 12.0864 12.2762 12.2762 12.4101 12.4101 12.4527 12.4527 12.8263 12.8263 12.9450 12.9450 13.6768 13.6768 13.7184 13.7184 13.9774 13.9774 13.9861 13.9861 14.0826 14.0826 14.0885 14.0885 14.4271 14.4271 14.5661 14.5661 14.6272 14.6272 14.6304 14.6304 15.4609 15.4609 15.5704 15.5704 15.8301 15.8301 15.8538 15.8538 16.7709 16.7709 16.8343 16.8343 17.7558 17.7558 18.0087 18.0087 18.4428 18.4428 18.5576 18.5576 18.7969 18.7969 18.8420 18.8420 19.0439 19.0439 19.1671 19.1671 19.2523 19.2523 19.3895 19.3895 19.4617 19.4617 19.5247 19.5247 20.0089 20.0089 20.1934 20.1934 20.4822 20.4822 20.5883 20.5883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6509 PWs) bands (ev): -50.0357 -50.0357 -50.0356 -50.0356 -50.0230 -50.0230 -50.0230 -50.0230 -49.7390 -49.7390 -49.7390 -49.7390 -49.7389 -49.7389 -49.7389 -49.7389 -23.0136 -23.0136 -23.0135 -23.0135 -22.9698 -22.9698 -22.9697 -22.9697 -22.7030 -22.7030 -22.7030 -22.7030 -22.6901 -22.6901 -22.6901 -22.6901 -14.6097 -14.6097 -14.6095 -14.6095 -14.5318 -14.5318 -14.5314 -14.5314 -14.3817 -14.3817 -14.3812 -14.3812 -14.2711 -14.2711 -14.2704 -14.2704 -14.1768 -14.1768 -14.1759 -14.1759 -14.1049 -14.1049 -14.1041 -14.1041 -13.9172 -13.9172 -13.9156 -13.9156 -13.9045 -13.9045 -13.9029 -13.9029 5.6825 5.6825 5.6872 5.6872 6.0320 6.0320 6.0427 6.0427 6.7744 6.7744 6.7839 6.7839 10.4398 10.4398 10.7834 10.7834 10.8636 10.8636 11.7157 11.7157 11.7883 11.7883 12.3673 12.3673 12.3920 12.3920 12.6519 12.6519 12.8569 12.8569 12.9773 12.9773 13.1178 13.1178 13.2054 13.2054 13.5836 13.5836 13.5937 13.5937 14.0320 14.0320 14.0622 14.0622 14.1051 14.1051 14.2727 14.2727 14.8039 14.8039 14.8470 14.8470 15.1179 15.1179 15.1293 15.1293 15.6868 15.6868 15.7315 15.7315 16.2214 16.2214 16.2821 16.2821 17.6895 17.6895 17.8773 17.8773 18.6850 18.6850 18.7748 18.7748 19.3083 19.3083 19.5262 19.5262 19.6224 19.6224 19.7166 19.7166 19.7934 19.7934 20.0061 20.0061 20.1695 20.1695 20.2813 20.2813 20.6587 20.6587 20.6851 20.6851 20.7836 20.7836 20.9607 20.9607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0435 ( 6516 PWs) bands (ev): -50.0357 -50.0357 -50.0357 -50.0357 -50.0230 -50.0230 -50.0230 -50.0230 -49.7390 -49.7390 -49.7390 -49.7390 -49.7389 -49.7389 -49.7389 -49.7389 -23.0135 -23.0135 -23.0135 -23.0135 -22.9698 -22.9698 -22.9697 -22.9697 -22.7030 -22.7030 -22.7029 -22.7029 -22.6901 -22.6901 -22.6901 -22.6901 -14.6097 -14.6097 -14.6096 -14.6096 -14.5317 -14.5317 -14.5316 -14.5316 -14.3816 -14.3816 -14.3813 -14.3813 -14.2709 -14.2709 -14.2706 -14.2706 -14.1766 -14.1766 -14.1761 -14.1761 -14.1047 -14.1047 -14.1043 -14.1043 -13.9169 -13.9169 -13.9161 -13.9161 -13.9040 -13.9040 -13.9033 -13.9033 5.6837 5.6837 5.6860 5.6860 6.0346 6.0346 6.0400 6.0400 6.7768 6.7768 6.7815 6.7815 10.4842 10.4842 10.6133 10.6133 11.0961 11.0961 11.4091 11.4091 12.0901 12.0901 12.3217 12.3217 12.4119 12.4119 12.5083 12.5083 12.9232 12.9232 12.9663 12.9663 13.1450 13.1450 13.1887 13.1887 13.5867 13.5867 13.5917 13.5917 14.0421 14.0421 14.0557 14.0557 14.1427 14.1427 14.2270 14.2270 14.8165 14.8165 14.8377 14.8377 15.1206 15.1206 15.1263 15.1263 15.6986 15.6986 15.7209 15.7209 16.2362 16.2362 16.2666 16.2666 17.7329 17.7329 17.8261 17.8261 18.7165 18.7165 18.7612 18.7612 19.3272 19.3272 19.4100 19.4100 19.6700 19.6700 19.7299 19.7299 19.8705 19.8705 20.0499 20.0499 20.1111 20.1111 20.2198 20.2198 20.6638 20.6638 20.6758 20.6758 20.8374 20.8374 20.9228 20.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 6548 PWs) bands (ev): -50.0243 -50.0243 -50.0243 -50.0243 -50.0162 -50.0162 -50.0161 -50.0161 -49.7304 -49.7304 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -23.0324 -23.0324 -23.0323 -23.0323 -23.0060 -23.0060 -23.0060 -23.0060 -22.7311 -22.7311 -22.7311 -22.7311 -22.7260 -22.7260 -22.7259 -22.7259 -14.6612 -14.6612 -14.6612 -14.6612 -14.6382 -14.6382 -14.6382 -14.6382 -14.4260 -14.4260 -14.4254 -14.4254 -14.3697 -14.3697 -14.3690 -14.3690 -14.2416 -14.2416 -14.2407 -14.2407 -14.1581 -14.1581 -14.1573 -14.1573 -13.9359 -13.9359 -13.9354 -13.9354 -13.9304 -13.9304 -13.9300 -13.9300 6.2517 6.2517 6.2588 6.2588 6.3080 6.3080 6.3150 6.3150 6.7062 6.7062 6.7114 6.7114 10.2638 10.2638 10.3559 10.3559 11.2395 11.2395 11.4792 11.4792 12.2891 12.2891 12.4267 12.4267 12.7405 12.7405 12.8099 12.8099 12.9005 12.9005 12.9947 12.9947 13.2502 13.2502 13.2567 13.2567 13.3092 13.3092 13.4518 13.4518 13.9155 13.9155 13.9256 13.9256 13.9925 13.9925 14.0121 14.0121 14.5739 14.5739 14.5945 14.5945 15.1395 15.1395 15.1571 15.1571 15.4388 15.4388 15.4578 15.4578 16.1376 16.1376 16.1596 16.1596 17.8650 17.8650 18.0090 18.0090 18.9132 18.9132 19.0553 19.0553 19.6325 19.6325 19.7625 19.7625 20.0851 20.0851 20.2857 20.2857 20.3257 20.3257 20.4349 20.4349 20.8739 20.8739 20.9831 20.9831 21.4435 21.4435 21.4938 21.4938 21.8768 21.8768 22.0833 22.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.5132 0.0435 ( 6546 PWs) bands (ev): -50.0243 -50.0243 -50.0243 -50.0243 -50.0162 -50.0162 -50.0161 -50.0161 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -49.7303 -23.0324 -23.0324 -23.0324 -23.0324 -23.0060 -23.0060 -23.0060 -23.0060 -22.7311 -22.7311 -22.7311 -22.7311 -22.7260 -22.7260 -22.7259 -22.7259 -14.6612 -14.6612 -14.6612 -14.6612 -14.6382 -14.6382 -14.6382 -14.6382 -14.4259 -14.4259 -14.4256 -14.4256 -14.3695 -14.3695 -14.3692 -14.3692 -14.2414 -14.2414 -14.2409 -14.2409 -14.1579 -14.1579 -14.1574 -14.1574 -13.9358 -13.9358 -13.9355 -13.9355 -13.9303 -13.9303 -13.9301 -13.9301 6.2534 6.2534 6.2569 6.2569 6.3099 6.3099 6.3134 6.3134 6.7075 6.7075 6.7101 6.7101 10.2844 10.2844 10.3302 10.3302 11.2965 11.2965 11.4149 11.4149 12.3331 12.3331 12.4008 12.4008 12.7556 12.7556 12.7908 12.7908 12.9161 12.9161 12.9597 12.9597 13.2546 13.2546 13.2591 13.2591 13.3495 13.3495 13.4206 13.4206 13.9203 13.9203 13.9279 13.9279 13.9940 13.9940 14.0053 14.0053 14.5788 14.5788 14.5891 14.5891 15.1439 15.1439 15.1526 15.1526 15.4435 15.4435 15.4531 15.4531 16.1434 16.1434 16.1544 16.1544 17.8995 17.8995 17.9714 17.9714 18.9421 18.9421 19.0122 19.0122 19.6729 19.6729 19.7403 19.7403 20.1419 20.1419 20.2513 20.2513 20.3350 20.3350 20.3944 20.3944 20.9002 20.9002 20.9544 20.9544 21.4558 21.4558 21.4805 21.4805 21.9161 21.9161 22.0090 22.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 6488 PWs) bands (ev): -50.0562 -50.0562 -50.0562 -50.0562 -50.0378 -50.0378 -50.0378 -50.0378 -49.7557 -49.7557 -49.7557 -49.7557 -49.7556 -49.7556 -49.7555 -49.7555 -22.9727 -22.9727 -22.9726 -22.9726 -22.9064 -22.9064 -22.9062 -22.9062 -22.6423 -22.6423 -22.6421 -22.6421 -22.6282 -22.6282 -22.6282 -22.6282 -14.5751 -14.5751 -14.5746 -14.5746 -14.3898 -14.3898 -14.3882 -14.3882 -14.1953 -14.1953 -14.1944 -14.1944 -14.1458 -14.1458 -14.1453 -14.1453 -13.9993 -13.9993 -13.9950 -13.9950 -13.9638 -13.9638 -13.9601 -13.9601 -13.8479 -13.8479 -13.8478 -13.8478 -13.8369 -13.8369 -13.8365 -13.8365 4.5767 4.5767 4.5905 4.5905 5.3984 5.3984 5.4367 5.4367 6.7868 6.7868 6.8343 6.8343 9.8798 9.8798 10.1405 10.1405 10.6863 10.6863 11.1887 11.1887 11.9602 11.9602 12.4879 12.4879 12.5239 12.5239 12.6343 12.6343 12.7091 12.7091 13.1169 13.1169 13.7500 13.7500 13.8812 13.8812 13.9240 13.9240 13.9602 13.9602 14.0954 14.0954 14.1251 14.1251 14.2351 14.2351 14.3495 14.3495 14.7626 14.7626 14.9889 14.9889 15.7068 15.7068 15.9946 15.9946 16.0009 16.0009 16.3852 16.3852 16.8418 16.8418 16.8538 16.8538 17.0909 17.0909 17.8610 17.8610 18.0200 18.0200 18.3639 18.3639 18.4586 18.4586 18.7650 18.7650 18.9196 18.9196 19.1310 19.1310 19.2629 19.2629 19.6521 19.6521 19.6676 19.6676 19.7140 19.7140 19.8126 19.8126 20.0621 20.0621 20.6353 20.6353 20.9239 20.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1111 0.1925 0.0435 ( 6495 PWs) bands (ev): -50.0562 -50.0562 -50.0562 -50.0562 -50.0378 -50.0378 -50.0378 -50.0378 -49.7557 -49.7557 -49.7557 -49.7557 -49.7556 -49.7556 -49.7556 -49.7556 -22.9727 -22.9727 -22.9727 -22.9727 -22.9063 -22.9063 -22.9063 -22.9063 -22.6422 -22.6422 -22.6422 -22.6422 -22.6283 -22.6283 -22.6282 -22.6282 -14.5750 -14.5750 -14.5747 -14.5747 -14.3894 -14.3894 -14.3886 -14.3886 -14.1952 -14.1952 -14.1946 -14.1946 -14.1458 -14.1458 -14.1454 -14.1454 -13.9990 -13.9990 -13.9953 -13.9953 -13.9637 -13.9637 -13.9602 -13.9602 -13.8479 -13.8479 -13.8478 -13.8478 -13.8369 -13.8369 -13.8366 -13.8366 4.5801 4.5801 4.5869 4.5869 5.4079 5.4079 5.4271 5.4271 6.7988 6.7988 6.8225 6.8225 9.9289 9.9289 10.0531 10.0531 10.8175 10.8175 11.0557 11.0557 12.0972 12.0972 12.3588 12.3588 12.5233 12.5233 12.5356 12.5356 12.8920 12.8920 13.0633 13.0633 13.7763 13.7763 13.8529 13.8529 13.9248 13.9248 13.9444 13.9444 14.1097 14.1097 14.1225 14.1225 14.2709 14.2709 14.3276 14.3276 14.8002 14.8002 14.9102 14.9102 15.8434 15.8434 15.9817 15.9817 16.0157 16.0157 16.1907 16.1907 16.8682 16.8682 16.8920 16.8920 17.2404 17.2404 17.5851 17.5851 18.1954 18.1954 18.3391 18.3391 18.5340 18.5340 18.7221 18.7221 18.9201 18.9201 18.9946 18.9946 19.4097 19.4097 19.5667 19.5667 19.7179 19.7179 19.7606 19.7606 19.8254 19.8254 19.9703 19.9703 20.7125 20.7125 20.8496 20.8497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 6520 PWs) bands (ev): -50.0411 -50.0411 -50.0411 -50.0411 -50.0267 -50.0267 -50.0267 -50.0267 -49.7433 -49.7433 -49.7433 -49.7433 -49.7432 -49.7432 -49.7432 -49.7432 -23.0033 -23.0033 -23.0032 -23.0032 -22.9526 -22.9526 -22.9526 -22.9526 -22.6881 -22.6881 -22.6879 -22.6879 -22.6731 -22.6731 -22.6729 -22.6729 -14.5836 -14.5836 -14.5834 -14.5834 -14.4742 -14.4742 -14.4737 -14.4737 -14.3522 -14.3522 -14.3514 -14.3514 -14.2408 -14.2408 -14.2404 -14.2404 -14.1248 -14.1248 -14.1230 -14.1230 -14.0599 -14.0599 -14.0588 -14.0588 -13.9257 -13.9257 -13.9246 -13.9246 -13.9048 -13.9048 -13.9038 -13.9038 5.3942 5.3942 5.4007 5.4007 5.8988 5.8988 5.9138 5.9138 6.8251 6.8251 6.8373 6.8373 10.5454 10.5454 10.6683 10.6683 11.2621 11.2621 11.6539 11.6539 11.9281 11.9281 12.0385 12.0385 12.0756 12.0756 12.5735 12.5735 12.7672 12.7672 12.9944 12.9944 13.1832 13.1832 13.3342 13.3342 13.4572 13.4572 13.5886 13.5886 13.9322 13.9322 14.0308 14.0308 14.1970 14.1970 14.5980 14.5980 14.9014 14.9014 14.9464 14.9464 15.2906 15.2906 15.3246 15.3246 15.8099 15.8099 16.0776 16.0776 16.1924 16.1924 16.7655 16.7655 17.0595 17.0595 17.6636 17.6636 17.9445 17.9445 18.0452 18.0452 18.6819 18.6819 18.8451 18.8451 19.0809 19.0809 19.5075 19.5075 19.6424 19.6424 19.8861 19.8861 20.2918 20.2918 20.3194 20.3194 20.5414 20.5414 20.7679 20.7679 20.9744 20.9744 21.3807 21.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0435 ( 6521 PWs) bands (ev): -50.0411 -50.0411 -50.0411 -50.0411 -50.0267 -50.0267 -50.0267 -50.0267 -49.7433 -49.7433 -49.7433 -49.7433 -49.7432 -49.7432 -49.7432 -49.7432 -23.0033 -23.0033 -23.0033 -23.0033 -22.9526 -22.9526 -22.9525 -22.9525 -22.6881 -22.6881 -22.6879 -22.6879 -22.6731 -22.6731 -22.6729 -22.6729 -14.5835 -14.5835 -14.5834 -14.5834 -14.4741 -14.4741 -14.4738 -14.4738 -14.3522 -14.3522 -14.3514 -14.3514 -14.2408 -14.2408 -14.2404 -14.2404 -14.1247 -14.1247 -14.1230 -14.1230 -14.0598 -14.0598 -14.0588 -14.0588 -13.9255 -13.9255 -13.9248 -13.9248 -13.9047 -13.9047 -13.9040 -13.9040 5.3958 5.3958 5.3991 5.3991 5.9025 5.9025 5.9101 5.9101 6.8282 6.8282 6.8343 6.8343 10.5684 10.5684 10.6338 10.6338 11.3407 11.3407 11.5233 11.5233 11.9825 11.9825 12.0158 12.0158 12.1903 12.1903 12.4141 12.4141 12.8648 12.8648 12.9829 12.9829 13.2175 13.2175 13.2980 13.2980 13.4716 13.4716 13.5514 13.5514 13.9382 13.9382 13.9800 13.9800 14.3314 14.3314 14.5217 14.5217 14.9022 14.9022 14.9307 14.9307 15.3002 15.3002 15.3184 15.3184 15.8671 15.8671 15.9844 15.9844 16.3282 16.3282 16.5695 16.5695 17.2694 17.2694 17.5492 17.5492 17.9410 17.9410 18.0218 18.0218 18.7496 18.7496 18.8761 18.8761 19.1047 19.1047 19.3202 19.3202 19.7740 19.7740 19.8669 19.8669 20.2878 20.2878 20.3043 20.3043 20.5880 20.5880 20.6948 20.6948 21.0779 21.0779 21.2629 21.2629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1111 0.4491-0.0000 ( 6526 PWs) bands (ev): -50.0271 -50.0271 -50.0270 -50.0270 -50.0177 -50.0177 -50.0176 -50.0176 -49.7324 -49.7324 -49.7324 -49.7324 -49.7323 -49.7323 -49.7323 -49.7323 -23.0287 -23.0287 -23.0285 -23.0285 -22.9960 -22.9960 -22.9959 -22.9959 -22.7263 -22.7263 -22.7259 -22.7259 -22.7151 -22.7151 -22.7148 -22.7148 -14.6301 -14.6301 -14.6300 -14.6300 -14.5886 -14.5886 -14.5886 -14.5886 -14.4292 -14.4292 -14.4284 -14.4284 -14.3258 -14.3258 -14.3254 -14.3254 -14.2365 -14.2365 -14.2358 -14.2358 -14.1457 -14.1457 -14.1452 -14.1452 -13.9643 -13.9643 -13.9623 -13.9623 -13.9482 -13.9482 -13.9461 -13.9461 6.1459 6.1459 6.1494 6.1494 6.2726 6.2726 6.2787 6.2787 6.7679 6.7679 6.7722 6.7722 10.6322 10.6322 10.7778 10.7778 11.2065 11.2065 11.5993 11.5993 11.9921 11.9921 12.3604 12.3604 12.5284 12.5284 12.6627 12.6627 12.7239 12.7239 13.0270 13.0270 13.0914 13.0914 13.1342 13.1342 13.2684 13.2684 13.3706 13.3706 13.8032 13.8032 14.0034 14.0034 14.1834 14.1834 14.4249 14.4249 14.5704 14.5704 14.5850 14.5850 15.2457 15.2457 15.3529 15.3529 15.7655 15.7655 15.9116 15.9116 16.0483 16.0483 16.2372 16.2372 17.4062 17.4062 17.5096 17.5096 18.0703 18.0703 18.3721 18.3721 18.9195 18.9195 19.0250 19.0250 19.6460 19.6460 19.7788 19.7788 20.1336 20.1336 20.3792 20.3792 21.1095 21.1095 21.1841 21.1841 21.3296 21.3296 21.5150 21.5150 21.6587 21.6587 21.8464 21.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0435 ( 6536 PWs) bands (ev): -50.0271 -50.0271 -50.0271 -50.0271 -50.0177 -50.0177 -50.0177 -50.0177 -49.7324 -49.7324 -49.7324 -49.7324 -49.7323 -49.7323 -49.7323 -49.7323 -23.0287 -23.0287 -23.0286 -23.0286 -22.9960 -22.9960 -22.9959 -22.9959 -22.7263 -22.7263 -22.7260 -22.7260 -22.7151 -22.7151 -22.7148 -22.7148 -14.6301 -14.6301 -14.6300 -14.6300 -14.5886 -14.5886 -14.5886 -14.5886 -14.4292 -14.4292 -14.4285 -14.4285 -14.3258 -14.3258 -14.3254 -14.3254 -14.2363 -14.2363 -14.2359 -14.2359 -14.1456 -14.1456 -14.1453 -14.1453 -13.9643 -13.9643 -13.9623 -13.9623 -13.9482 -13.9482 -13.9461 -13.9461 6.1466 6.1466 6.1486 6.1486 6.2739 6.2739 6.2774 6.2774 6.7689 6.7689 6.7712 6.7712 10.6600 10.6600 10.7296 10.7296 11.2967 11.2967 11.4791 11.4791 12.1112 12.1112 12.2880 12.2880 12.5294 12.5294 12.5892 12.5892 12.8439 12.8439 12.9817 12.9817 13.0950 13.0950 13.1113 13.1113 13.2922 13.2922 13.3711 13.3711 13.8207 13.8207 13.9380 13.9380 14.2700 14.2700 14.3802 14.3802 14.5706 14.5706 14.5890 14.5890 15.2643 15.2643 15.3286 15.3286 15.7868 15.7868 15.8503 15.8503 16.1233 16.1233 16.2090 16.2090 17.4241 17.4241 17.4780 17.4780 18.1292 18.1292 18.2946 18.2946 18.9772 18.9772 19.0247 19.0247 19.6473 19.6473 19.7125 19.7125 20.1917 20.1917 20.3527 20.3527 21.1111 21.1111 21.1620 21.1620 21.3862 21.3862 21.4932 21.4932 21.6988 21.6988 21.8309 21.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6145 0.6145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6534 PWs) bands (ev): -50.0210 -50.0210 -50.0209 -50.0209 -50.0146 -50.0146 -50.0146 -50.0146 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -23.0372 -23.0372 -23.0372 -23.0372 -23.0149 -23.0149 -23.0148 -23.0148 -22.7403 -22.7403 -22.7396 -22.7396 -22.7332 -22.7332 -22.7325 -22.7325 -14.6611 -14.6611 -14.6610 -14.6610 -14.6422 -14.6422 -14.6421 -14.6421 -14.4384 -14.4384 -14.4377 -14.4377 -14.3761 -14.3761 -14.3754 -14.3754 -14.2685 -14.2685 -14.2679 -14.2679 -14.1728 -14.1728 -14.1721 -14.1721 -13.9781 -13.9781 -13.9746 -13.9746 -13.9644 -13.9644 -13.9611 -13.9611 6.3781 6.3781 6.3849 6.3849 6.4331 6.4331 6.4394 6.4394 6.7737 6.7737 6.7761 6.7761 10.4925 10.4925 10.5523 10.5523 11.3290 11.3290 11.4690 11.4690 12.1903 12.1903 12.2569 12.2569 12.7001 12.7001 12.7606 12.7606 12.9447 12.9447 12.9904 12.9904 13.0194 13.0194 13.1939 13.1939 13.4934 13.4934 13.7957 13.7957 13.8362 13.8362 13.9357 13.9357 14.1262 14.1262 14.1762 14.1762 14.3724 14.3724 14.4515 14.4515 14.7806 14.7806 15.1537 15.1537 15.5105 15.5105 15.7710 15.7710 16.2297 16.2297 16.3325 16.3325 17.4489 17.4489 17.6931 17.6931 18.3365 18.3365 18.7690 18.7690 19.1973 19.1973 19.2484 19.2484 19.7329 19.7329 20.2009 20.2009 20.4970 20.4970 20.9124 20.9124 21.4065 21.4065 21.5617 21.5617 21.6055 21.6055 21.7533 21.7533 21.7736 21.7736 21.9216 21.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0435 ( 6532 PWs) bands (ev): -50.0210 -50.0210 -50.0210 -50.0210 -50.0146 -50.0146 -50.0146 -50.0146 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -49.7280 -23.0372 -23.0372 -23.0371 -23.0371 -23.0149 -23.0149 -23.0148 -23.0148 -22.7403 -22.7403 -22.7396 -22.7396 -22.7332 -22.7332 -22.7325 -22.7325 -14.6611 -14.6611 -14.6610 -14.6610 -14.6422 -14.6422 -14.6421 -14.6421 -14.4384 -14.4384 -14.4377 -14.4377 -14.3761 -14.3761 -14.3755 -14.3755 -14.2684 -14.2684 -14.2680 -14.2680 -14.1727 -14.1727 -14.1721 -14.1721 -13.9780 -13.9780 -13.9747 -13.9747 -13.9644 -13.9644 -13.9612 -13.9612 6.3797 6.3797 6.3831 6.3831 6.4348 6.4348 6.4380 6.4380 6.7741 6.7741 6.7757 6.7757 10.5063 10.5063 10.5361 10.5361 11.3633 11.3633 11.4331 11.4331 12.2083 12.2083 12.2436 12.2436 12.7098 12.7098 12.7426 12.7426 12.9704 12.9704 12.9896 12.9896 13.0365 13.0365 13.1322 13.1322 13.5587 13.5587 13.7083 13.7083 13.9010 13.9010 13.9769 13.9769 14.0833 14.0833 14.1273 14.1273 14.3974 14.3974 14.4394 14.4394 14.8718 14.8718 15.0510 15.0510 15.5923 15.5923 15.7185 15.7185 16.2403 16.2403 16.3221 16.3221 17.5042 17.5042 17.6240 17.6240 18.4183 18.4183 18.6722 18.6722 19.2095 19.2095 19.2539 19.2539 19.8329 19.8329 20.0511 20.0511 20.6015 20.6015 20.8572 20.8572 21.4542 21.4542 21.5570 21.5570 21.6080 21.6080 21.6550 21.6550 21.8623 21.8623 21.9321 21.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 6518 PWs) bands (ev): -50.0281 -50.0281 -50.0281 -50.0281 -50.0183 -50.0183 -50.0182 -50.0182 -49.7332 -49.7332 -49.7331 -49.7331 -49.7331 -49.7331 -49.7331 -49.7331 -23.0271 -23.0271 -23.0271 -23.0271 -22.9916 -22.9916 -22.9915 -22.9915 -22.7243 -22.7243 -22.7238 -22.7238 -22.7103 -22.7103 -22.7100 -22.7100 -14.6012 -14.6012 -14.6011 -14.6011 -14.5532 -14.5532 -14.5532 -14.5531 -14.4425 -14.4425 -14.4416 -14.4416 -14.3170 -14.3170 -14.3168 -14.3168 -14.2228 -14.2228 -14.2220 -14.2220 -14.1250 -14.1250 -14.1247 -14.1247 -14.0022 -14.0022 -14.0008 -14.0008 -13.9738 -13.9738 -13.9722 -13.9722 6.1053 6.1053 6.1077 6.1077 6.2816 6.2816 6.2859 6.2859 6.8242 6.8242 6.8263 6.8263 11.1605 11.1605 11.2520 11.2520 11.3256 11.3256 11.6631 11.6631 11.7074 11.7074 12.0479 12.0479 12.2053 12.2053 12.4272 12.4272 12.6149 12.6149 12.9556 12.9556 13.0617 13.0617 13.1720 13.1720 13.3162 13.3162 13.3974 13.3974 13.6777 13.6777 13.9620 13.9620 14.1113 14.1113 14.4512 14.4512 14.9392 14.9392 15.0831 15.0831 15.3658 15.3658 15.4871 15.4871 15.5569 15.5569 15.6018 15.6018 16.7772 16.7772 16.8921 16.8921 16.9479 16.9479 17.0101 17.0101 17.2712 17.2712 17.6770 17.6770 18.1619 18.1619 18.4770 18.4770 19.4444 19.4444 19.5424 19.5424 19.8692 19.8692 19.9766 19.9766 21.1175 21.1175 21.1632 21.1632 21.3625 21.3625 21.6539 21.6539 21.7510 21.7510 21.8546 21.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1260 0.1260 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 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0435 ( 6531 PWs) bands (ev): -50.0281 -50.0281 -50.0281 -50.0281 -50.0183 -50.0183 -50.0183 -50.0183 -49.7332 -49.7332 -49.7332 -49.7332 -49.7331 -49.7331 -49.7331 -49.7331 -23.0272 -23.0272 -23.0272 -23.0272 -22.9916 -22.9916 -22.9915 -22.9915 -22.7243 -22.7243 -22.7239 -22.7239 -22.7103 -22.7103 -22.7100 -22.7100 -14.6012 -14.6012 -14.6012 -14.6012 -14.5532 -14.5532 -14.5531 -14.5531 -14.4426 -14.4426 -14.4417 -14.4417 -14.3170 -14.3170 -14.3168 -14.3168 -14.2229 -14.2229 -14.2221 -14.2221 -14.1250 -14.1250 -14.1247 -14.1247 -14.0022 -14.0022 -14.0009 -14.0009 -13.9738 -13.9738 -13.9722 -13.9722 6.1058 6.1058 6.1072 6.1072 6.2825 6.2825 6.2850 6.2850 6.8246 6.8246 6.8258 6.8258 11.1675 11.1675 11.2214 11.2214 11.3891 11.3891 11.5251 11.5251 11.8658 11.8658 12.0064 12.0064 12.2203 12.2203 12.3096 12.3096 12.7538 12.7538 12.9080 12.9080 13.0642 13.0642 13.1742 13.1742 13.3330 13.3330 13.3750 13.3750 13.6854 13.6854 13.8534 13.8534 14.2449 14.2449 14.4249 14.4249 14.9736 14.9736 15.0605 15.0605 15.3259 15.3259 15.3919 15.3919 15.6341 15.6341 15.6404 15.6404 16.7675 16.7675 16.8281 16.8281 17.0227 17.0227 17.0298 17.0298 17.3197 17.3197 17.5347 17.5347 18.2861 18.2861 18.4385 18.4385 19.4264 19.4264 19.4785 19.4785 19.9240 19.9240 20.0085 20.0085 21.0988 21.0988 21.1234 21.1234 21.4265 21.4265 21.5515 21.5515 21.7958 21.7958 21.8595 21.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 6560 PWs) bands (ev): -50.0187 -50.0187 -50.0187 -50.0187 -50.0137 -50.0137 -50.0137 -50.0137 -49.7266 -49.7266 -49.7266 -49.7266 -49.7265 -49.7265 -49.7265 -49.7265 -23.0412 -23.0412 -23.0412 -23.0412 -23.0190 -23.0190 -23.0189 -23.0189 -22.7474 -22.7474 -22.7468 -22.7468 -22.7352 -22.7352 -22.7347 -22.7347 -14.6380 -14.6380 -14.6379 -14.6379 -14.6122 -14.6122 -14.6120 -14.6120 -14.4575 -14.4575 -14.4570 -14.4570 -14.3672 -14.3672 -14.3671 -14.3671 -14.2880 -14.2880 -14.2879 -14.2879 -14.1659 -14.1659 -14.1650 -14.1650 -14.0542 -14.0542 -14.0510 -14.0510 -14.0264 -14.0264 -14.0232 -14.0232 6.4990 6.4990 6.5014 6.5014 6.5337 6.5337 6.5362 6.5362 6.8949 6.8949 6.8955 6.8955 11.1258 11.1258 11.1462 11.1462 11.3738 11.3738 11.4573 11.4573 11.8671 11.8671 12.0482 12.0482 12.4622 12.4622 12.5868 12.5868 12.7685 12.7685 12.8773 12.8773 13.1288 13.1288 13.3254 13.3254 13.4082 13.4082 13.6142 13.6142 13.6750 13.6750 14.0512 14.0512 14.0983 14.0983 14.2545 14.2545 14.6007 14.6007 14.7697 14.7697 15.2170 15.2170 15.5454 15.5454 15.6828 15.6828 15.9110 15.9110 16.2371 16.2371 16.5649 16.5649 16.7487 16.7487 17.3754 17.3754 17.4898 17.4898 17.8886 17.8886 18.4088 18.4088 18.6705 18.6705 19.8954 19.8954 20.0276 20.0276 20.1264 20.1264 20.1843 20.1843 20.7090 20.7090 20.8267 20.8267 21.1639 21.1639 21.3894 21.3894 21.6303 21.6303 21.6882 21.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0435 ( 6540 PWs) bands (ev): -50.0187 -50.0187 -50.0187 -50.0187 -50.0137 -50.0137 -50.0137 -50.0137 -49.7266 -49.7266 -49.7266 -49.7266 -49.7265 -49.7265 -49.7265 -49.7265 -23.0412 -23.0412 -23.0412 -23.0412 -23.0189 -23.0189 -23.0189 -23.0189 -22.7473 -22.7473 -22.7467 -22.7467 -22.7351 -22.7351 -22.7347 -22.7347 -14.6379 -14.6379 -14.6379 -14.6379 -14.6121 -14.6121 -14.6120 -14.6120 -14.4574 -14.4574 -14.4570 -14.4570 -14.3672 -14.3672 -14.3670 -14.3670 -14.2879 -14.2879 -14.2879 -14.2879 -14.1658 -14.1658 -14.1650 -14.1650 -14.0541 -14.0541 -14.0510 -14.0510 -14.0262 -14.0262 -14.0232 -14.0232 6.4995 6.4995 6.5008 6.5008 6.5342 6.5342 6.5358 6.5358 6.8949 6.8949 6.8954 6.8954 11.1302 11.1302 11.1408 11.1408 11.3914 11.3914 11.4347 11.4347 11.9103 11.9103 11.9989 11.9989 12.4983 12.4983 12.5659 12.5659 12.7777 12.7777 12.8527 12.8527 13.1620 13.1620 13.2849 13.2849 13.4546 13.4546 13.5425 13.5425 13.7326 13.7326 14.0341 14.0341 14.1097 14.1097 14.2445 14.2445 14.6308 14.6308 14.7144 14.7144 15.3090 15.3090 15.4691 15.4691 15.7224 15.7224 15.8709 15.8709 16.2878 16.2878 16.4205 16.4205 16.9507 16.9507 17.2127 17.2127 17.6033 17.6033 17.8090 17.8090 18.4823 18.4823 18.6341 18.6341 19.8876 19.8876 19.9656 19.9656 20.1578 20.1578 20.2285 20.2285 20.7366 20.7366 20.7912 20.7912 21.2230 21.2230 21.3309 21.3309 21.6318 21.6319 21.7227 21.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6552 PWs) bands (ev): -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -49.7243 -49.7243 -49.7243 -49.7243 -49.7242 -49.7242 -49.7242 -49.7242 -23.0458 -23.0458 -23.0457 -23.0457 -23.0281 -23.0281 -23.0281 -23.0281 -22.7557 -22.7557 -22.7551 -22.7551 -22.7425 -22.7425 -22.7421 -22.7421 -14.6372 -14.6372 -14.6371 -14.6371 -14.6184 -14.6184 -14.6180 -14.6180 -14.4537 -14.4537 -14.4532 -14.4532 -14.4001 -14.4001 -14.4000 -14.4000 -14.2945 -14.2945 -14.2939 -14.2939 -14.1525 -14.1525 -14.1512 -14.1512 -14.1138 -14.1138 -14.1088 -14.1088 -14.0785 -14.0785 -14.0740 -14.0740 6.5878 6.5878 6.5881 6.5881 6.6497 6.6497 6.6514 6.6514 7.0180 7.0180 7.0181 7.0181 11.2491 11.2491 11.2710 11.2710 11.3694 11.3694 11.4037 11.4037 12.0592 12.0592 12.1579 12.1579 12.2301 12.2301 12.3338 12.3338 12.8353 12.8353 12.8563 12.8563 13.3176 13.3176 13.4233 13.4233 13.5547 13.5547 13.5572 13.5572 13.7696 13.7696 13.8993 13.8993 14.1956 14.1956 14.5225 14.5225 14.5517 14.5517 14.9877 14.9877 15.0895 15.0895 15.5037 15.5037 15.7050 15.7050 15.8724 15.8724 16.0590 16.0590 16.1026 16.1026 17.0730 17.0730 17.4219 17.4219 18.0695 18.0695 18.0755 18.0755 18.3243 18.3243 18.3358 18.3358 19.3252 19.3252 19.5508 19.5508 20.1569 20.1569 20.1623 20.1623 20.4703 20.4703 20.5115 20.5115 20.9825 20.9825 21.0684 21.0684 21.1854 21.1854 21.6182 21.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.9880 0.9880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0435 ( 6561 PWs) bands (ev): -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -50.0138 -49.7243 -49.7243 -49.7243 -49.7243 -49.7242 -49.7242 -49.7242 -49.7242 -23.0458 -23.0458 -23.0457 -23.0457 -23.0282 -23.0282 -23.0281 -23.0281 -22.7557 -22.7557 -22.7551 -22.7551 -22.7425 -22.7425 -22.7421 -22.7421 -14.6372 -14.6372 -14.6371 -14.6371 -14.6184 -14.6184 -14.6180 -14.6180 -14.4536 -14.4536 -14.4533 -14.4533 -14.4001 -14.4001 -14.4000 -14.4000 -14.2945 -14.2945 -14.2939 -14.2939 -14.1524 -14.1524 -14.1514 -14.1514 -14.1139 -14.1139 -14.1088 -14.1088 -14.0786 -14.0786 -14.0741 -14.0741 6.5878 6.5878 6.5881 6.5881 6.6497 6.6497 6.6513 6.6513 7.0180 7.0180 7.0181 7.0181 11.2543 11.2543 11.2653 11.2653 11.3774 11.3774 11.3947 11.3947 12.0692 12.0692 12.1471 12.1471 12.2534 12.2534 12.3096 12.3096 12.8345 12.8345 12.8558 12.8558 13.3430 13.3430 13.3974 13.3974 13.5410 13.5410 13.5873 13.5873 13.7879 13.7879 13.8576 13.8576 14.1976 14.1976 14.5552 14.5552 14.5921 14.5921 14.7819 14.7819 15.3305 15.3305 15.5031 15.5031 15.5884 15.5884 15.8674 15.8674 16.0661 16.0661 16.1028 16.1028 17.1435 17.1435 17.3657 17.3657 18.0642 18.0642 18.0795 18.0795 18.3242 18.3242 18.3358 18.3358 19.3243 19.3243 19.5469 19.5469 20.2191 20.2191 20.2270 20.2270 20.3684 20.3684 20.3960 20.3960 21.0698 21.0698 21.1678 21.1678 21.2883 21.2883 21.5562 21.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.9840 0.9840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.1355 ev ! total energy = -1210.07759187 Ry Harris-Foulkes estimate = -1210.07759188 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -370.17682321 Ry hartree contribution = 258.95086835 Ry xc contribution = -360.85881271 Ry ewald contribution = -737.99253778 Ry smearing contrib. (-TS) = -0.00028653 Ry convergence has been achieved in 12 iterations Writing output data file Ta4AlC3.save init_run : 5.98s CPU 6.44s WALL ( 1 calls) electrons : 212.19s CPU 218.10s WALL ( 1 calls) Called by init_run: wfcinit : 5.36s CPU 5.59s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 189.36s CPU 193.04s WALL ( 12 calls) sum_band : 20.68s CPU 21.53s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 2.12s CPU 2.97s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 600 calls) cegterg : 181.89s CPU 183.79s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.89s CPU 3.92s WALL ( 288 calls) addusdens : 0.94s CPU 1.58s WALL ( 12 calls) Called by *egterg: h_psi : 85.14s CPU 86.07s WALL ( 1380 calls) s_psi : 18.12s CPU 18.06s WALL ( 1380 calls) g_psi : 0.24s CPU 0.21s WALL ( 1068 calls) cdiaghg : 60.88s CPU 61.76s WALL ( 1356 calls) cegterg:over : 8.72s CPU 8.84s WALL ( 1068 calls) cegterg:upda : 6.74s CPU 6.74s WALL ( 1068 calls) cegterg:last : 2.60s CPU 2.62s WALL ( 288 calls) cdiaghg:chol : 4.00s CPU 4.01s WALL ( 1356 calls) cdiaghg:inve : 2.98s CPU 3.12s WALL ( 1356 calls) cdiaghg:para : 5.54s CPU 5.55s WALL ( 2712 calls) Called by h_psi: h_psi:vloc : 56.98s CPU 57.87s WALL ( 1380 calls) h_psi:vnl : 27.96s CPU 27.95s WALL ( 1380 calls) add_vuspsi : 15.26s CPU 15.20s WALL ( 1380 calls) General routines calbec : 17.22s CPU 17.29s WALL ( 1668 calls) fft : 0.25s CPU 0.24s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 62.06s CPU 62.95s WALL ( 610180 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 21.48s CPU 21.72s WALL ( 610667 calls) PWSCF : 3m44.45s CPU 3m57.09s WALL This run was terminated on: 15:56:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=