Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:18 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 44 38 11 1259 975 164 Max 45 39 12 1264 995 166 Sum 1615 1369 421 45429 35471 5945 bravais-lattice index = 14 lattice parameter (alat) = 9.9714 a.u. unit-cell volume = 741.8711 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 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)= 9.971378 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.246636 celldm(5)= -0.246636 celldm(6)= -0.506729 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.506729 0.862105 0.000000 ) a(3) = ( -0.246636 -0.431053 0.867966 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.587781 0.576060 ) b(2) = ( 0.000000 1.159951 0.576060 ) b(3) = ( 0.000000 0.000000 1.152119 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2466355 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4310527 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2466355 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4310527 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 88 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2304239), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4608477), wk = 0.0111111 k( 4) = ( 0.0000000 0.1933252 0.0960099), wk = 0.0111111 k( 5) = ( 0.0000000 0.1933252 0.3264338), wk = 0.0111111 k( 6) = ( 0.0000000 0.1933252 0.5568576), wk = 0.0111111 k( 7) = ( 0.0000000 0.1933252 -0.3648378), wk = 0.0111111 k( 8) = ( 0.0000000 0.1933252 -0.1344139), wk = 0.0111111 k( 9) = ( 0.0000000 0.3866503 0.1920199), wk = 0.0111111 k( 10) = ( 0.0000000 0.3866503 0.4224437), wk = 0.0111111 k( 11) = ( 0.0000000 0.3866503 0.6528676), wk = 0.0111111 k( 12) = ( 0.0000000 0.3866503 -0.2688278), wk = 0.0111111 k( 13) = ( 0.0000000 0.3866503 -0.0384040), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5799755 -0.2880298), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5799755 -0.0576060), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5799755 0.1728179), wk = 0.0111111 k( 17) = ( 0.1666667 0.0979634 0.0960099), wk = 0.0111111 k( 18) = ( 0.1666667 0.0979634 0.3264338), wk = 0.0111111 k( 19) = ( 0.1666667 0.0979634 0.5568576), wk = 0.0111111 k( 20) = ( 0.1666667 0.0979634 -0.3648378), wk = 0.0111111 k( 21) = ( 0.1666667 0.0979634 -0.1344139), wk = 0.0111111 k( 22) = ( 0.1666667 0.2912886 0.1920199), wk = 0.0111111 k( 23) = ( 0.1666667 0.2912886 0.4224437), wk = 0.0111111 k( 24) = ( 0.1666667 0.2912886 0.6528676), wk = 0.0111111 k( 25) = ( 0.1666667 0.2912886 -0.2688278), wk = 0.0111111 k( 26) = ( 0.1666667 0.2912886 -0.0384040), wk = 0.0111111 k( 27) = ( 0.1666667 0.4846137 0.2880298), wk = 0.0111111 k( 28) = ( 0.1666667 0.4846137 0.5184537), wk = 0.0111111 k( 29) = ( 0.1666667 0.4846137 0.7488775), wk = 0.0111111 k( 30) = ( 0.1666667 0.4846137 -0.1728179), wk = 0.0111111 k( 31) = ( 0.1666667 0.4846137 0.0576060), wk = 0.0111111 k( 32) = ( 0.1666667 -0.4820120 -0.1920199), wk = 0.0111111 k( 33) = ( 0.1666667 -0.4820120 0.0384040), wk = 0.0111111 k( 34) = ( 0.1666667 -0.4820120 0.2688278), wk = 0.0111111 k( 35) = ( 0.1666667 -0.4820120 -0.6528676), wk = 0.0111111 k( 36) = ( 0.1666667 -0.4820120 -0.4224437), wk = 0.0111111 k( 37) = ( 0.1666667 -0.2886869 -0.0960099), wk = 0.0111111 k( 38) = ( 0.1666667 -0.2886869 0.1344139), wk = 0.0111111 k( 39) = ( 0.1666667 -0.2886869 0.3648378), wk = 0.0111111 k( 40) = ( 0.1666667 -0.2886869 -0.5568576), wk = 0.0111111 k( 41) = ( 0.1666667 -0.2886869 -0.3264338), wk = 0.0111111 k( 42) = ( 0.1666667 -0.0953617 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.0953617 0.2304239), wk = 0.0222222 k( 44) = ( 0.1666667 -0.0953617 0.4608477), wk = 0.0222222 k( 45) = ( 0.3333333 0.1959269 0.1920199), wk = 0.0111111 k( 46) = ( 0.3333333 0.1959269 0.4224437), wk = 0.0111111 k( 47) = ( 0.3333333 0.1959269 0.6528676), wk = 0.0111111 k( 48) = ( 0.3333333 0.1959269 -0.2688278), wk = 0.0111111 k( 49) = ( 0.3333333 0.1959269 -0.0384040), wk = 0.0111111 k( 50) = ( 0.3333333 0.3892520 0.2880298), wk = 0.0111111 k( 51) = ( 0.3333333 0.3892520 0.5184537), wk = 0.0111111 k( 52) = ( 0.3333333 0.3892520 0.7488775), wk = 0.0111111 k( 53) = ( 0.3333333 0.3892520 -0.1728179), wk = 0.0111111 k( 54) = ( 0.3333333 0.3892520 0.0576060), wk = 0.0111111 k( 55) = ( 0.3333333 0.5825772 0.3840398), wk = 0.0111111 k( 56) = ( 0.3333333 0.5825772 0.6144636), wk = 0.0111111 k( 57) = ( 0.3333333 0.5825772 0.8448875), wk = 0.0111111 k( 58) = ( 0.3333333 0.5825772 -0.0768080), wk = 0.0111111 k( 59) = ( 0.3333333 0.5825772 0.1536159), wk = 0.0111111 k( 60) = ( 0.3333333 -0.3840486 -0.0960099), wk = 0.0111111 k( 61) = ( 0.3333333 -0.3840486 0.1344139), wk = 0.0111111 k( 62) = ( 0.3333333 -0.3840486 0.3648378), wk = 0.0111111 k( 63) = ( 0.3333333 -0.3840486 -0.5568576), wk = 0.0111111 k( 64) = ( 0.3333333 -0.3840486 -0.3264338), wk = 0.0111111 k( 65) = ( 0.3333333 -0.1907234 -0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.1907234 0.2304239), wk = 0.0222222 k( 67) = ( 0.3333333 -0.1907234 0.4608477), wk = 0.0222222 k( 68) = ( 0.3333333 0.0026017 0.0960099), wk = 0.0111111 k( 69) = ( 0.3333333 0.0026017 0.3264338), wk = 0.0111111 k( 70) = ( 0.3333333 0.0026017 0.5568576), wk = 0.0111111 k( 71) = ( 0.3333333 0.0026017 -0.3648378), wk = 0.0111111 k( 72) = ( 0.3333333 0.0026017 -0.1344139), wk = 0.0111111 k( 73) = ( -0.5000000 -0.2938903 -0.2880298), wk = 0.0055556 k( 74) = ( -0.5000000 -0.2938903 -0.0576060), wk = 0.0111111 k( 75) = ( -0.5000000 -0.2938903 0.1728179), wk = 0.0111111 k( 76) = ( -0.5000000 -0.1005652 -0.1920199), wk = 0.0111111 k( 77) = ( -0.5000000 -0.1005652 0.0384040), wk = 0.0111111 k( 78) = ( -0.5000000 -0.1005652 0.2688278), wk = 0.0111111 k( 79) = ( -0.5000000 -0.1005652 -0.6528676), wk = 0.0111111 k( 80) = ( -0.5000000 -0.1005652 -0.4224437), wk = 0.0111111 k( 81) = ( -0.5000000 0.0927600 -0.0960099), wk = 0.0111111 k( 82) = ( -0.5000000 0.0927600 0.1344139), wk = 0.0111111 k( 83) = ( -0.5000000 0.0927600 0.3648378), wk = 0.0111111 k( 84) = ( -0.5000000 0.0927600 -0.5568576), wk = 0.0111111 k( 85) = ( -0.5000000 0.0927600 -0.3264338), wk = 0.0111111 k( 86) = ( -0.5000000 -0.8738658 -0.5760596), wk = 0.0055556 k( 87) = ( -0.5000000 -0.8738658 -0.3456358), wk = 0.0111111 k( 88) = ( -0.5000000 -0.8738658 -0.1152119), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 -0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 -0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0111111 k( 46) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0111111 k( 48) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0111111 k( 49) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0111111 k( 50) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 51) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 60) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 61) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 67) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 68) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 73) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 74) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 75) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 76) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 78) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 86) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 87) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 88) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 45429 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 35471 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 250, 44) NL pseudopotentials 0.25 Mb ( 125, 132) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1260) G-vector shells 0.00 Mb ( 540) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 250, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 132, 2, 44) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 35.99084, renormalised to 36.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 15.4 secs total energy = -239.42978073 Ry Harris-Foulkes estimate = -240.58427819 Ry estimated scf accuracy < 1.33295106 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 11.1 total cpu time spent up to now is 37.4 secs total energy = -235.28828568 Ry Harris-Foulkes estimate = -249.39835046 Ry estimated scf accuracy < 109.91743407 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 5.3 total cpu time spent up to now is 53.2 secs total energy = -240.43612483 Ry Harris-Foulkes estimate = -240.44340435 Ry estimated scf accuracy < 0.06333278 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.7 total cpu time spent up to now is 65.2 secs total energy = -240.45102084 Ry Harris-Foulkes estimate = -240.48162822 Ry estimated scf accuracy < 0.15608788 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.5 total cpu time spent up to now is 72.1 secs total energy = -240.45543785 Ry Harris-Foulkes estimate = -240.46250609 Ry estimated scf accuracy < 0.02215221 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 4.2 total cpu time spent up to now is 85.3 secs total energy = -240.47480139 Ry Harris-Foulkes estimate = -240.47596760 Ry estimated scf accuracy < 0.25950454 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.9 secs total energy = -240.45466095 Ry Harris-Foulkes estimate = -240.47619765 Ry estimated scf accuracy < 0.25783540 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 2.3 total cpu time spent up to now is 99.4 secs total energy = -240.45759174 Ry Harris-Foulkes estimate = -240.46043119 Ry estimated scf accuracy < 0.04640075 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 106.0 secs total energy = -240.45626408 Ry Harris-Foulkes estimate = -240.45849257 Ry estimated scf accuracy < 0.02037489 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -240.45742322 Ry Harris-Foulkes estimate = -240.45750671 Ry estimated scf accuracy < 0.00158207 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.39E-06, avg # of iterations = 6.6 total cpu time spent up to now is 127.6 secs total energy = -240.45939917 Ry Harris-Foulkes estimate = -240.45944978 Ry estimated scf accuracy < 0.00376723 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 1.8 total cpu time spent up to now is 134.5 secs total energy = -240.45936722 Ry Harris-Foulkes estimate = -240.45940731 Ry estimated scf accuracy < 0.00317176 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.39E-06, avg # of iterations = 1.2 total cpu time spent up to now is 141.2 secs total energy = -240.45910882 Ry Harris-Foulkes estimate = -240.45937797 Ry estimated scf accuracy < 0.00329838 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 147.7 secs total energy = -240.45907233 Ry Harris-Foulkes estimate = -240.45916377 Ry estimated scf accuracy < 0.00097562 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 154.2 secs total energy = -240.45905336 Ry Harris-Foulkes estimate = -240.45910506 Ry estimated scf accuracy < 0.00025986 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.8 total cpu time spent up to now is 165.1 secs total energy = -240.45914733 Ry Harris-Foulkes estimate = -240.45915899 Ry estimated scf accuracy < 0.00034119 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 171.7 secs total energy = -240.45914138 Ry Harris-Foulkes estimate = -240.45915218 Ry estimated scf accuracy < 0.00023279 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 178.2 secs total energy = -240.45912903 Ry Harris-Foulkes estimate = -240.45914409 Ry estimated scf accuracy < 0.00013437 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 184.8 secs total energy = -240.45913285 Ry Harris-Foulkes estimate = -240.45913487 Ry estimated scf accuracy < 0.00001553 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 4.1 total cpu time spent up to now is 195.7 secs total energy = -240.45913959 Ry Harris-Foulkes estimate = -240.45913991 Ry estimated scf accuracy < 0.00000688 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.3 total cpu time spent up to now is 202.4 secs total energy = -240.45913972 Ry Harris-Foulkes estimate = -240.45913979 Ry estimated scf accuracy < 0.00000423 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.2 total cpu time spent up to now is 209.0 secs total energy = -240.45913932 Ry Harris-Foulkes estimate = -240.45913980 Ry estimated scf accuracy < 0.00000352 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-09, avg # of iterations = 1.8 total cpu time spent up to now is 215.9 secs total energy = -240.45913958 Ry Harris-Foulkes estimate = -240.45913957 Ry estimated scf accuracy < 0.00000018 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 4.6 total cpu time spent up to now is 229.6 secs total energy = -240.45913979 Ry Harris-Foulkes estimate = -240.45913977 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 4.6 total cpu time spent up to now is 243.5 secs total energy = -240.45913989 Ry Harris-Foulkes estimate = -240.45913983 Ry estimated scf accuracy < 0.00000074 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 4.5 total cpu time spent up to now is 257.1 secs total energy = -240.45913993 Ry Harris-Foulkes estimate = -240.45913991 Ry estimated scf accuracy < 0.00000180 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 2.3 total cpu time spent up to now is 264.4 secs total energy = -240.45913987 Ry Harris-Foulkes estimate = -240.45913993 Ry estimated scf accuracy < 0.00000195 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 2.8 total cpu time spent up to now is 272.4 secs total energy = -240.45913967 Ry Harris-Foulkes estimate = -240.45913987 Ry estimated scf accuracy < 0.00000136 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 5.2 total cpu time spent up to now is 287.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4463 PWs) bands (ev): 2.9967 2.9967 6.0763 6.0763 6.2739 6.2739 6.5516 6.5516 6.5907 6.5907 7.1851 7.1851 7.4670 7.4670 7.6059 7.6059 7.6187 7.6187 8.1311 8.1311 8.2430 8.2430 8.3471 8.3471 8.8448 8.8448 8.8551 8.8551 8.9073 8.9073 9.4781 9.4781 9.5076 9.5076 9.7400 9.7400 9.7837 9.7837 9.9528 9.9528 9.9627 9.9627 10.2833 10.2833 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 0.0179 0.0179 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2304 ( 4427 PWs) bands (ev): 3.3553 3.3553 6.1036 6.1036 6.2530 6.2530 6.6426 6.6426 6.7209 6.7209 7.0002 7.0002 7.3043 7.3043 7.4482 7.4482 7.5808 7.5808 8.0350 8.0350 8.2089 8.2089 8.3085 8.3085 8.6040 8.6040 8.8717 8.8717 8.9990 8.9990 9.2706 9.2706 9.5241 9.5241 9.5455 9.5455 9.7800 9.7800 9.9980 9.9980 10.0105 10.0105 10.3074 10.3074 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4608 ( 4418 PWs) bands (ev): 4.2322 4.2322 5.8821 5.8821 6.4910 6.4910 6.5408 6.5408 6.6138 6.6138 6.8999 6.8999 7.0090 7.0090 7.4309 7.4309 7.4631 7.4631 7.6035 7.6035 8.2042 8.2042 8.2966 8.2966 8.5467 8.5467 8.8463 8.8463 8.8800 8.8800 9.0820 9.0820 9.2378 9.2378 9.3218 9.3218 9.9808 9.9808 10.1411 10.1411 10.1588 10.1588 10.1865 10.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1933 0.0960 ( 4424 PWs) bands (ev): 3.3167 3.3167 6.1824 6.1824 6.3311 6.3311 6.6201 6.6201 6.7290 6.7290 6.9910 6.9910 7.3315 7.3315 7.4820 7.4820 7.6830 7.6830 8.0344 8.0344 8.1357 8.1357 8.2524 8.2524 8.6459 8.6459 8.8359 8.8359 8.9297 8.9297 8.9748 8.9748 9.2013 9.2013 9.2935 9.2935 10.0364 10.0364 10.1599 10.1599 10.2324 10.2324 10.8923 10.8923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1933 0.3264 ( 4427 PWs) bands (ev): 3.9149 3.9149 6.1592 6.1592 6.3312 6.3312 6.6645 6.6645 6.7962 6.7962 6.9378 6.9378 7.1480 7.1480 7.3510 7.3510 7.5288 7.5288 7.7584 7.7584 8.0840 8.0840 8.1780 8.1780 8.4885 8.4885 8.5279 8.5279 8.9636 8.9636 9.1714 9.1714 9.2318 9.2318 9.5952 9.5952 9.9075 9.9075 10.0029 10.0029 10.1399 10.1399 10.5953 10.5953 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1933 0.5569 ( 4437 PWs) bands (ev): 4.6557 4.6557 5.8963 5.8963 6.3774 6.3774 6.4735 6.4735 6.5725 6.5725 7.0814 7.0814 7.1303 7.1303 7.2490 7.2490 7.4764 7.4764 7.6772 7.6772 8.0738 8.0738 8.1478 8.1478 8.2391 8.2391 8.6396 8.6396 9.0442 9.0442 9.0566 9.0566 9.1552 9.1552 9.3357 9.3357 9.6765 9.6765 10.1656 10.1656 10.2706 10.2706 10.6266 10.6266 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 0.6594 0.6594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1933-0.3648 ( 4426 PWs) bands (ev): 4.0590 4.0590 6.1307 6.1307 6.3508 6.3508 6.6396 6.6396 6.7505 6.7505 6.9658 6.9658 7.1300 7.1300 7.3253 7.3253 7.5105 7.5105 7.7078 7.7078 8.0846 8.0846 8.1732 8.1732 8.4465 8.4465 8.5154 8.5154 8.9858 8.9858 9.1638 9.1638 9.2299 9.2299 9.5221 9.5221 9.8518 9.8518 10.0931 10.0931 10.1489 10.1489 10.5647 10.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1933-0.1344 ( 4419 PWs) bands (ev): 3.3751 3.3751 6.1999 6.1999 6.3080 6.3080 6.6252 6.6252 6.7558 6.7558 6.9822 6.9822 7.3078 7.3078 7.4629 7.4629 7.6543 7.6543 8.0303 8.0303 8.1338 8.1338 8.2147 8.2147 8.6029 8.6029 8.8184 8.8184 8.9125 8.9125 9.0140 9.0140 9.2234 9.2234 9.3792 9.3792 9.9970 9.9970 10.1146 10.1146 10.2188 10.2188 10.8611 10.8611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3867 0.1920 ( 4426 PWs) bands (ev): 4.1869 4.1869 6.1090 6.1090 6.5642 6.5642 6.6973 6.6973 6.9644 6.9644 7.0074 7.0074 7.1855 7.1855 7.2796 7.2796 7.4575 7.4575 7.6651 7.6651 7.7975 7.7975 7.9446 7.9446 8.0131 8.0131 8.4163 8.4163 8.9937 8.9937 9.1153 9.1153 9.1674 9.1674 9.7231 9.7231 9.9872 9.9872 10.2771 10.2771 10.4524 10.4524 10.6841 10.6841 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 0.0593 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3867 0.4224 ( 4433 PWs) bands (ev): 4.8376 4.8376 5.9243 5.9243 6.4693 6.4693 6.6020 6.6020 6.8832 6.8832 7.1166 7.1166 7.1823 7.1823 7.2608 7.2608 7.4309 7.4309 7.5545 7.5545 7.7039 7.7039 7.8416 7.8416 7.9995 7.9995 8.2408 8.2408 9.0008 9.0008 9.2201 9.2201 9.3305 9.3305 9.5802 9.5802 9.9529 9.9529 10.2725 10.2725 10.4693 10.4693 10.6350 10.6350 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3867 0.6529 ( 4430 PWs) bands (ev): 5.0387 5.0387 5.8808 5.8808 6.3757 6.3757 6.5647 6.5647 6.8595 6.8595 7.1157 7.1157 7.2108 7.2108 7.2785 7.2785 7.4390 7.4390 7.5691 7.5691 7.6984 7.6984 7.8297 7.8297 7.9546 7.9546 8.2450 8.2450 8.9473 8.9473 9.2663 9.2663 9.3368 9.3368 9.4312 9.4312 9.9270 9.9270 10.2962 10.2962 10.5737 10.5737 10.6468 10.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3867-0.2688 ( 4432 PWs) bands (ev): 4.3744 4.3744 6.0494 6.0494 6.5422 6.5422 6.6954 6.6954 6.9444 6.9444 7.0779 7.0779 7.1906 7.1906 7.2415 7.2415 7.3948 7.3948 7.6126 7.6126 7.7639 7.7639 7.9128 7.9128 8.0125 8.0125 8.3355 8.3355 9.1088 9.1088 9.1252 9.1252 9.2086 9.2086 9.8228 9.8228 9.9681 9.9681 10.2518 10.2518 10.3081 10.3081 10.6798 10.6798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3867-0.0384 ( 4417 PWs) bands (ev): 3.9850 3.9850 6.1865 6.1865 6.5293 6.5293 6.7695 6.7695 6.8982 6.8982 6.9528 6.9528 7.1628 7.1628 7.3389 7.3389 7.6589 7.6589 7.7367 7.7367 7.8332 7.8332 7.9765 7.9765 8.0223 8.0223 8.5378 8.5378 8.6999 8.6999 8.9980 8.9980 9.2708 9.2708 9.4295 9.4295 10.1493 10.1493 10.3688 10.3688 10.5460 10.5460 10.8199 10.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5800-0.2880 ( 4430 PWs) bands (ev): 5.3112 5.3112 5.3115 5.3115 6.7334 6.7334 6.7334 6.7334 7.0757 7.0757 7.0758 7.0758 7.2178 7.2178 7.2178 7.2178 7.4208 7.4208 7.4209 7.4209 7.5151 7.5151 7.5155 7.5155 8.1094 8.1094 8.1096 8.1096 9.1402 9.1402 9.1407 9.1407 9.5124 9.5124 9.5140 9.5140 10.3475 10.3475 10.3477 10.3477 10.4708 10.4708 10.4712 10.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5800-0.0576 ( 4428 PWs) bands (ev): 4.9946 4.9946 5.7216 5.7216 6.5729 6.5729 6.7074 6.7074 7.0652 7.0652 7.1703 7.1703 7.2258 7.2258 7.2876 7.2876 7.3732 7.3732 7.4809 7.4809 7.5701 7.5701 7.6416 7.6416 7.8502 7.8502 8.2950 8.2950 8.6899 8.6899 9.2729 9.2729 9.4391 9.4391 9.6462 9.6462 10.0876 10.0876 10.3172 10.3172 10.5151 10.5151 10.7179 10.7179 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 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5800 0.1728 ( 4433 PWs) bands (ev): 5.1093 5.1093 5.5450 5.5450 6.6718 6.6718 6.7261 6.7261 7.0622 7.0622 7.1218 7.1218 7.2199 7.2199 7.2543 7.2543 7.3912 7.3912 7.4518 7.4518 7.5016 7.5016 7.5688 7.5688 7.9990 7.9990 8.2198 8.2198 8.8702 8.8702 9.2738 9.2738 9.4424 9.4424 9.6972 9.6972 10.0126 10.0126 10.3925 10.3925 10.5443 10.5443 10.6419 10.6419 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 0.2977 0.2977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0980 0.0960 ( 4424 PWs) bands (ev): 3.3167 3.3167 6.1824 6.1824 6.3311 6.3311 6.6201 6.6201 6.7290 6.7290 6.9910 6.9910 7.3315 7.3315 7.4820 7.4820 7.6830 7.6830 8.0344 8.0344 8.1357 8.1357 8.2524 8.2524 8.6459 8.6459 8.8359 8.8359 8.9297 8.9297 8.9748 8.9748 9.2013 9.2013 9.2935 9.2935 10.0364 10.0364 10.1599 10.1599 10.2324 10.2324 10.8923 10.8923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0980 0.3264 ( 4427 PWs) bands (ev): 3.9149 3.9149 6.1592 6.1592 6.3312 6.3312 6.6645 6.6645 6.7962 6.7962 6.9378 6.9378 7.1480 7.1480 7.3510 7.3510 7.5288 7.5288 7.7584 7.7584 8.0840 8.0840 8.1780 8.1780 8.4885 8.4885 8.5279 8.5279 8.9636 8.9636 9.1714 9.1714 9.2318 9.2318 9.5952 9.5952 9.9075 9.9075 10.0029 10.0029 10.1399 10.1399 10.5953 10.5953 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0980 0.5569 ( 4437 PWs) bands (ev): 4.6557 4.6557 5.8963 5.8963 6.3774 6.3774 6.4735 6.4735 6.5725 6.5725 7.0814 7.0814 7.1303 7.1303 7.2490 7.2490 7.4764 7.4764 7.6772 7.6772 8.0738 8.0738 8.1478 8.1478 8.2391 8.2391 8.6396 8.6396 9.0442 9.0442 9.0566 9.0566 9.1552 9.1552 9.3357 9.3357 9.6765 9.6765 10.1656 10.1656 10.2706 10.2706 10.6266 10.6266 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 0.6594 0.6594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0980-0.3648 ( 4426 PWs) bands (ev): 4.0590 4.0590 6.1307 6.1307 6.3508 6.3508 6.6396 6.6396 6.7505 6.7505 6.9658 6.9658 7.1300 7.1300 7.3253 7.3253 7.5105 7.5105 7.7078 7.7078 8.0846 8.0846 8.1732 8.1732 8.4465 8.4465 8.5154 8.5154 8.9858 8.9858 9.1638 9.1638 9.2299 9.2299 9.5221 9.5221 9.8518 9.8518 10.0931 10.0931 10.1489 10.1489 10.5647 10.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0980-0.1344 ( 4419 PWs) bands (ev): 3.3751 3.3751 6.1999 6.1999 6.3080 6.3080 6.6252 6.6252 6.7558 6.7558 6.9822 6.9822 7.3078 7.3078 7.4629 7.4629 7.6543 7.6543 8.0303 8.0303 8.1338 8.1338 8.2147 8.2147 8.6029 8.6029 8.8184 8.8184 8.9125 8.9125 9.0140 9.0140 9.2233 9.2233 9.3792 9.3792 9.9970 9.9970 10.1146 10.1146 10.2188 10.2188 10.8611 10.8611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2913 0.1920 ( 4417 PWs) bands (ev): 3.9763 3.9763 6.1908 6.1908 6.5250 6.5250 6.7757 6.7757 6.8982 6.8982 6.9449 6.9449 7.1623 7.1623 7.3418 7.3418 7.6740 7.6740 7.7406 7.7406 7.8349 7.8349 7.9792 7.9792 8.0187 8.0187 8.5543 8.5543 8.6712 8.6712 8.9886 8.9886 9.2945 9.2945 9.4028 9.4028 10.1532 10.1532 10.3767 10.3767 10.5470 10.5470 10.8347 10.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2913 0.4224 ( 4434 PWs) bands (ev): 4.6600 4.6600 5.9878 5.9878 6.3238 6.3238 6.6692 6.6692 6.8700 6.8700 7.1430 7.1430 7.1784 7.1784 7.2354 7.2354 7.5575 7.5575 7.6321 7.6321 7.7363 7.7363 7.8822 7.8822 7.9222 7.9222 8.2869 8.2869 9.1096 9.1096 9.1638 9.1638 9.4549 9.4549 9.6235 9.6235 9.9339 9.9339 9.9929 9.9929 10.3612 10.3612 10.5760 10.5760 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2913 0.6529 ( 4436 PWs) bands (ev): 4.8727 4.8727 5.9456 5.9456 6.2348 6.2348 6.6083 6.6083 6.8251 6.8251 7.1354 7.1354 7.2136 7.2136 7.2779 7.2779 7.5569 7.5569 7.6757 7.6757 7.7208 7.7208 7.8505 7.8505 7.8894 7.8894 8.2050 8.2050 9.1996 9.1996 9.2563 9.2563 9.4653 9.4653 9.5867 9.5867 9.7494 9.7494 9.9027 9.9027 10.4885 10.4885 10.5154 10.5154 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 0.9993 0.9993 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2913-0.2688 ( 4420 PWs) bands (ev): 4.1727 4.1727 6.1209 6.1209 6.4490 6.4490 6.7819 6.7819 6.9426 6.9426 7.0188 7.0188 7.1625 7.1625 7.2465 7.2465 7.6130 7.6130 7.6865 7.6865 7.7966 7.7966 7.9367 7.9367 7.9787 7.9787 8.4800 8.4800 8.8309 8.8309 9.0467 9.0467 9.3519 9.3519 9.6482 9.6482 10.0005 10.0005 10.2600 10.2600 10.3670 10.3670 10.7962 10.7962 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 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2913-0.0384 ( 4435 PWs) bands (ev): 3.7653 3.7653 6.2880 6.2880 6.7023 6.7023 6.7368 6.7368 6.7680 6.7680 6.8170 6.8170 7.1862 7.1862 7.4821 7.4821 7.7857 7.7857 7.7968 7.7968 7.8980 7.8980 8.0457 8.0457 8.2907 8.2907 8.4006 8.4006 8.5368 8.5368 8.6480 8.6480 9.2327 9.2327 9.2409 9.2409 10.4867 10.4867 10.5189 10.5189 10.7394 10.7394 10.8370 10.8370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4846 0.2880 ( 4433 PWs) bands (ev): 5.0208 5.0208 5.6767 5.6767 6.6019 6.6019 6.7120 6.7120 7.0627 7.0627 7.1590 7.1590 7.2244 7.2244 7.2818 7.2818 7.3768 7.3768 7.4771 7.4771 7.5399 7.5399 7.6088 7.6088 7.9080 7.9080 8.2772 8.2772 8.7289 8.7289 9.2796 9.2796 9.4365 9.4365 9.6920 9.6920 10.0126 10.0126 10.3510 10.3510 10.5466 10.5466 10.6795 10.6795 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 0.3829 0.3829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4846 0.5185 ( 4437 PWs) bands (ev): 5.3850 5.3850 5.4526 5.4526 6.5566 6.5566 6.5924 6.5924 7.0990 7.0990 7.1107 7.1107 7.2339 7.2339 7.2412 7.2412 7.5193 7.5193 7.5291 7.5291 7.5605 7.5605 7.6299 7.6299 7.8241 7.8241 7.9127 7.9127 9.3345 9.3345 9.3939 9.3939 9.5678 9.5678 9.5964 9.5964 9.9375 9.9375 10.0360 10.0360 10.3202 10.3202 10.3560 10.3560 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 0.9998 0.9998 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4846 0.7489 ( 4432 PWs) bands (ev): 5.2731 5.2731 5.4877 5.4877 6.5746 6.5746 6.6526 6.6526 7.0872 7.0872 7.1248 7.1248 7.2404 7.2404 7.2614 7.2614 7.4616 7.4616 7.4857 7.4857 7.5300 7.5300 7.5908 7.5908 7.9005 7.9005 8.0556 8.0556 9.1101 9.1101 9.2849 9.2849 9.5295 9.5295 9.6296 9.6296 10.0715 10.0715 10.2760 10.2760 10.4016 10.4016 10.4933 10.4933 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 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4846-0.1728 ( 4431 PWs) bands (ev): 4.7962 4.7962 5.9180 5.9180 6.6258 6.6258 6.7461 6.7461 7.0458 7.0458 7.0976 7.0976 7.2361 7.2361 7.2639 7.2639 7.3751 7.3751 7.5383 7.5383 7.5805 7.5805 7.6258 7.6258 7.9335 7.9335 8.3559 8.3559 8.4891 8.4891 9.0678 9.0678 9.4091 9.4091 9.5658 9.5658 10.1290 10.1290 10.5298 10.5298 10.6259 10.6259 10.8851 10.8851 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4846 0.0576 ( 4429 PWs) bands (ev): 4.6674 4.6674 6.1355 6.1355 6.5977 6.5977 6.7748 6.7748 6.9328 6.9328 7.0658 7.0658 7.2526 7.2526 7.3094 7.3094 7.4015 7.4015 7.5870 7.5870 7.6228 7.6228 7.7088 7.7088 7.9379 7.9379 8.1167 8.1167 8.6136 8.6136 8.7081 8.7081 9.4700 9.4700 9.5344 9.5344 10.3578 10.3578 10.5942 10.5942 10.6848 10.6848 10.9724 10.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.1920 ( 4431 PWs) bands (ev): 4.7199 4.7199 5.9529 5.9529 6.4964 6.4964 6.6378 6.6378 6.8978 6.8978 7.1213 7.1213 7.1668 7.1668 7.2527 7.2527 7.4162 7.4162 7.5568 7.5568 7.7159 7.7159 7.8554 7.8554 8.0120 8.0120 8.2494 8.2494 9.0384 9.0384 9.1942 9.1942 9.3155 9.3155 9.6462 9.6462 10.0051 10.0051 10.2555 10.2555 10.3714 10.3714 10.6650 10.6650 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 0.9470 0.9470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820 0.0384 ( 4434 PWs) bands (ev): 4.5435 4.5435 6.0134 6.0134 6.3672 6.3672 6.7071 6.7071 6.8948 6.8948 7.1348 7.1348 7.1676 7.1676 7.2138 7.2138 7.5524 7.5524 7.6242 7.6242 7.7481 7.7481 7.8964 7.8964 7.9391 7.9391 8.3327 8.3327 9.0574 9.0574 9.1251 9.1251 9.4147 9.4147 9.6702 9.6702 10.0052 10.0052 10.0937 10.0937 10.2598 10.2598 10.6386 10.6386 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 0.7547 0.7547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820 0.2688 ( 4435 PWs) bands (ev): 4.8841 4.8841 5.9004 5.9004 6.5562 6.5562 6.6201 6.6201 6.9013 6.9013 7.0959 7.0959 7.1705 7.1705 7.2640 7.2640 7.3807 7.3807 7.5159 7.5159 7.6819 7.6819 7.8067 7.8067 8.0651 8.0651 8.1950 8.1950 8.8731 8.8731 9.2585 9.2585 9.3985 9.3985 9.6108 9.6108 9.8883 9.8883 10.3607 10.3607 10.4194 10.4194 10.7100 10.7100 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.6529 ( 4431 PWs) bands (ev): 5.4741 5.4741 5.7114 5.7114 6.5075 6.5075 6.6242 6.6242 6.8808 6.8808 7.0726 7.0726 7.1756 7.1756 7.2767 7.2767 7.3952 7.3952 7.4895 7.4895 7.6456 7.6456 7.7285 7.7285 7.9984 7.9984 8.2027 8.2027 8.5274 8.5274 8.9881 8.9881 9.4553 9.4553 9.5595 9.5595 9.9243 9.9243 10.5829 10.5829 10.8365 10.8365 10.9240 10.9240 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4820-0.4224 ( 4428 PWs) bands (ev): 5.2929 5.2929 5.7627 5.7627 6.5712 6.5712 6.6284 6.6284 6.8856 6.8856 7.0624 7.0624 7.1536 7.1536 7.2796 7.2796 7.4111 7.4111 7.4810 7.4810 7.6319 7.6319 7.7289 7.7289 8.0512 8.0512 8.1982 8.1982 8.5677 8.5677 9.1635 9.1635 9.4425 9.4425 9.6239 9.6239 9.7548 9.7548 10.5023 10.5023 10.7710 10.7710 10.8574 10.8574 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 0.9893 0.9893 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.0960 ( 4426 PWs) bands (ev): 3.7794 3.7794 6.1871 6.1871 6.3072 6.3072 6.6732 6.6732 6.8225 6.8225 6.9237 6.9237 7.1747 7.1747 7.3746 7.3746 7.5490 7.5490 7.8293 7.8293 8.0851 8.0851 8.1785 8.1785 8.4934 8.4934 8.5898 8.5898 8.9419 8.9419 9.1609 9.1609 9.2389 9.2389 9.6700 9.6700 9.8891 9.8891 9.9574 9.9574 10.1484 10.1484 10.6418 10.6418 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 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.1344 ( 4424 PWs) bands (ev): 3.8332 3.8332 6.2052 6.2052 6.3233 6.3233 6.6423 6.6423 6.8223 6.8223 6.9418 6.9418 7.1593 7.1593 7.3713 7.3713 7.5342 7.5342 7.8274 7.8274 8.0793 8.0793 8.1759 8.1759 8.4452 8.4452 8.5348 8.5348 8.9541 8.9541 9.1755 9.1755 9.2707 9.2707 9.6745 9.6745 9.8747 9.8747 9.9508 9.9508 10.1203 10.1203 10.6641 10.6641 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 0.6918 0.6918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.3648 ( 4415 PWs) bands (ev): 4.4558 4.4558 6.3109 6.3109 6.4181 6.4181 6.5325 6.5325 6.7606 6.7606 7.0076 7.0076 7.0787 7.0787 7.3390 7.3390 7.4561 7.4561 7.7035 7.7035 7.8677 7.8677 8.0267 8.0267 8.2032 8.2032 8.3064 8.3064 9.0148 9.0148 9.0930 9.0930 9.3351 9.3351 9.6444 9.6444 9.7335 9.7335 10.0393 10.0393 10.2206 10.2206 10.8142 10.8142 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 0.9533 0.9533 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.5569 ( 4431 PWs) bands (ev): 4.9744 4.9744 6.1779 6.1779 6.3801 6.3801 6.5463 6.5463 6.6583 6.6583 7.0425 7.0425 7.1665 7.1665 7.2414 7.2414 7.4030 7.4030 7.6039 7.6039 7.6314 7.6314 8.0808 8.0808 8.1965 8.1965 8.4407 8.4407 8.7580 8.7580 9.1047 9.1047 9.1609 9.1609 9.4620 9.4620 9.7384 9.7384 10.1685 10.1685 10.5814 10.5814 10.9349 10.9349 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 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.3264 ( 4419 PWs) bands (ev): 4.3261 4.3261 6.3140 6.3140 6.3990 6.3990 6.5443 6.5443 6.7855 6.7855 6.9908 6.9908 7.0848 7.0848 7.3487 7.3487 7.4671 7.4671 7.7747 7.7747 7.8838 7.8838 8.0778 8.0778 8.1989 8.1989 8.3083 8.3083 9.0598 9.0598 9.0750 9.0750 9.3653 9.3653 9.6694 9.6694 9.7838 9.7838 9.9981 9.9981 10.1351 10.1351 10.7836 10.7836 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 0.7658 0.7658 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0954 0.0000 ( 4439 PWs) bands (ev): 3.2485 3.2485 6.1385 6.1385 6.2030 6.2030 6.6326 6.6326 6.6824 6.6824 7.0528 7.0528 7.3797 7.3797 7.4518 7.4518 7.5855 7.5855 8.1063 8.1063 8.2282 8.2282 8.2952 8.2952 8.6598 8.6598 8.8799 8.8799 8.9846 8.9846 9.3081 9.3081 9.5184 9.5184 9.6102 9.6102 9.7510 9.7510 9.9904 9.9904 9.9957 9.9957 10.3136 10.3136 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 0.9960 0.9960 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0954 0.2304 ( 4420 PWs) bands (ev): 3.5935 3.5935 6.1429 6.1429 6.3760 6.3760 6.5400 6.5400 6.7904 6.7904 6.9329 6.9329 7.1840 7.1840 7.4265 7.4265 7.5573 7.5573 8.0317 8.0317 8.2514 8.2514 8.3129 8.3129 8.3871 8.3871 8.7737 8.7737 8.8812 8.8812 9.2575 9.2575 9.5453 9.5453 9.6220 9.6220 9.6580 9.6580 9.7768 9.7768 10.2851 10.2851 10.3091 10.3091 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 0.9907 0.9907 0.8828 0.8828 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0954 0.4608 ( 4427 PWs) bands (ev): 4.4238 4.4238 6.0385 6.0385 6.4357 6.4357 6.5883 6.5883 6.7397 6.7397 6.8393 6.8393 7.0092 7.0092 7.4184 7.4184 7.4487 7.4487 7.5607 7.5607 8.1785 8.1785 8.2357 8.2357 8.3264 8.3264 8.5689 8.5689 8.9066 8.9066 9.0660 9.0660 9.2703 9.2703 9.4345 9.4345 9.6664 9.6664 10.1844 10.1844 10.3242 10.3242 10.4717 10.4717 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 0.8026 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1959 0.1920 ( 4426 PWs) bands (ev): 4.1869 4.1869 6.1090 6.1090 6.5642 6.5642 6.6973 6.6973 6.9644 6.9644 7.0074 7.0074 7.1855 7.1855 7.2796 7.2796 7.4575 7.4575 7.6651 7.6651 7.7975 7.7975 7.9446 7.9446 8.0131 8.0131 8.4163 8.4163 8.9937 8.9937 9.1153 9.1153 9.1674 9.1674 9.7231 9.7231 9.9872 9.9872 10.2771 10.2771 10.4524 10.4524 10.6841 10.6841 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 0.0593 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1959 0.4224 ( 4433 PWs) bands (ev): 4.8376 4.8376 5.9243 5.9243 6.4693 6.4693 6.6020 6.6020 6.8832 6.8832 7.1166 7.1166 7.1823 7.1823 7.2608 7.2608 7.4309 7.4309 7.5545 7.5545 7.7039 7.7039 7.8416 7.8416 7.9995 7.9995 8.2408 8.2408 9.0008 9.0008 9.2201 9.2201 9.3305 9.3305 9.5802 9.5802 9.9529 9.9529 10.2725 10.2725 10.4693 10.4693 10.6350 10.6350 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1959 0.6529 ( 4430 PWs) bands (ev): 5.0387 5.0387 5.8808 5.8808 6.3757 6.3757 6.5647 6.5647 6.8595 6.8595 7.1157 7.1157 7.2108 7.2108 7.2785 7.2785 7.4390 7.4390 7.5691 7.5691 7.6984 7.6984 7.8297 7.8297 7.9546 7.9546 8.2450 8.2450 8.9473 8.9473 9.2663 9.2663 9.3368 9.3368 9.4312 9.4312 9.9270 9.9270 10.2962 10.2962 10.5737 10.5737 10.6467 10.6467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1959-0.2688 ( 4432 PWs) bands (ev): 4.3744 4.3744 6.0494 6.0494 6.5422 6.5422 6.6954 6.6954 6.9444 6.9444 7.0779 7.0779 7.1906 7.1906 7.2415 7.2415 7.3948 7.3948 7.6126 7.6126 7.7639 7.7639 7.9128 7.9128 8.0125 8.0125 8.3355 8.3355 9.1088 9.1088 9.1252 9.1252 9.2086 9.2086 9.8228 9.8228 9.9681 9.9681 10.2518 10.2518 10.3081 10.3081 10.6798 10.6798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1959-0.0384 ( 4417 PWs) bands (ev): 3.9850 3.9850 6.1865 6.1865 6.5293 6.5293 6.7695 6.7695 6.8982 6.8982 6.9528 6.9528 7.1628 7.1628 7.3389 7.3389 7.6589 7.6589 7.7367 7.7367 7.8332 7.8332 7.9765 7.9765 8.0223 8.0223 8.5378 8.5378 8.6999 8.6999 8.9980 8.9980 9.2708 9.2708 9.4295 9.4295 10.1493 10.1493 10.3688 10.3688 10.5460 10.5460 10.8199 10.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3893 0.2880 ( 4433 PWs) bands (ev): 5.0208 5.0208 5.6767 5.6767 6.6019 6.6019 6.7120 6.7120 7.0627 7.0627 7.1590 7.1590 7.2244 7.2244 7.2818 7.2818 7.3768 7.3768 7.4771 7.4771 7.5399 7.5399 7.6088 7.6088 7.9080 7.9080 8.2772 8.2772 8.7289 8.7289 9.2796 9.2796 9.4365 9.4365 9.6920 9.6920 10.0126 10.0126 10.3510 10.3510 10.5466 10.5466 10.6795 10.6795 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 0.3829 0.3829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3893 0.5185 ( 4437 PWs) bands (ev): 5.3850 5.3850 5.4526 5.4526 6.5566 6.5566 6.5924 6.5924 7.0990 7.0990 7.1107 7.1107 7.2339 7.2339 7.2412 7.2412 7.5193 7.5193 7.5291 7.5291 7.5605 7.5605 7.6299 7.6299 7.8241 7.8241 7.9127 7.9127 9.3345 9.3345 9.3939 9.3939 9.5678 9.5678 9.5964 9.5964 9.9375 9.9375 10.0360 10.0360 10.3202 10.3202 10.3560 10.3560 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 0.9998 0.9998 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3893 0.7489 ( 4432 PWs) bands (ev): 5.2731 5.2731 5.4877 5.4877 6.5746 6.5746 6.6526 6.6526 7.0872 7.0872 7.1248 7.1248 7.2404 7.2404 7.2614 7.2614 7.4616 7.4616 7.4857 7.4857 7.5300 7.5300 7.5908 7.5908 7.9005 7.9005 8.0556 8.0556 9.1101 9.1101 9.2849 9.2849 9.5295 9.5295 9.6296 9.6296 10.0715 10.0715 10.2760 10.2760 10.4016 10.4016 10.4933 10.4933 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 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3893-0.1728 ( 4431 PWs) bands (ev): 4.7962 4.7962 5.9180 5.9180 6.6258 6.6258 6.7461 6.7461 7.0458 7.0458 7.0976 7.0976 7.2361 7.2361 7.2639 7.2639 7.3751 7.3751 7.5383 7.5383 7.5805 7.5805 7.6258 7.6258 7.9335 7.9335 8.3559 8.3559 8.4891 8.4891 9.0678 9.0678 9.4091 9.4091 9.5658 9.5658 10.1290 10.1290 10.5298 10.5298 10.6259 10.6259 10.8851 10.8851 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3893 0.0576 ( 4429 PWs) bands (ev): 4.6674 4.6674 6.1355 6.1355 6.5977 6.5977 6.7748 6.7748 6.9328 6.9328 7.0658 7.0658 7.2526 7.2526 7.3094 7.3094 7.4015 7.4015 7.5870 7.5870 7.6228 7.6228 7.7088 7.7088 7.9379 7.9379 8.1167 8.1167 8.6136 8.6136 8.7081 8.7081 9.4700 9.4700 9.5344 9.5344 10.3578 10.3578 10.5942 10.5942 10.6848 10.6848 10.9724 10.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5826 0.3840 ( 4433 PWs) bands (ev): 5.1243 5.1243 5.8643 5.8643 6.3196 6.3196 6.5598 6.5598 6.8493 6.8493 7.1169 7.1169 7.2225 7.2225 7.2876 7.2876 7.4366 7.4366 7.5765 7.5765 7.7068 7.7068 7.8313 7.8313 7.9236 7.9236 8.2515 8.2515 8.9319 8.9319 9.2899 9.2899 9.3303 9.3303 9.3601 9.3601 9.9308 9.9308 10.3051 10.3051 10.5701 10.5701 10.7029 10.7029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5826 0.6145 ( 4432 PWs) bands (ev): 4.9700 4.9700 5.9262 5.9262 6.1929 6.1929 6.5889 6.5889 6.8075 6.8075 7.1303 7.1303 7.2285 7.2285 7.2940 7.2940 7.5505 7.5505 7.6981 7.6981 7.7345 7.7345 7.8169 7.8169 7.8750 7.8750 8.1773 8.1773 9.2368 9.2368 9.3192 9.3192 9.4393 9.4393 9.5071 9.5071 9.7033 9.7033 9.9157 9.9157 10.4690 10.4690 10.5712 10.5712 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 0.2123 0.2123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5826 0.8449 ( 4435 PWs) bands (ev): 5.2707 5.2707 5.8107 5.8107 6.3691 6.3691 6.5861 6.5861 6.8801 6.8801 7.1157 7.1157 7.1930 7.1930 7.2848 7.2848 7.3884 7.3884 7.5176 7.5176 7.6871 7.6871 7.8046 7.8046 7.9612 7.9612 8.3267 8.3267 8.6145 8.6145 9.2410 9.2410 9.3650 9.3650 9.3885 9.3885 9.9811 9.9811 10.5223 10.5223 10.5979 10.5979 10.7846 10.7846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5826-0.0768 ( 4441 PWs) bands (ev): 5.5931 5.5931 5.8403 5.8403 6.5377 6.5377 6.6492 6.6492 6.7388 6.7388 7.0525 7.0525 7.2561 7.2561 7.3023 7.3023 7.4161 7.4161 7.5012 7.5012 7.5763 7.5763 7.7237 7.7237 7.9230 7.9230 7.9871 7.9871 8.5861 8.5861 8.7675 8.7675 9.4769 9.4769 9.5349 9.5349 10.1936 10.1936 10.7514 10.7514 10.9557 10.9557 11.0105 11.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5826 0.1536 ( 4430 PWs) bands (ev): 5.6488 5.6488 5.6585 5.6585 6.4972 6.4972 6.6298 6.6298 6.8480 6.8480 7.0632 7.0632 7.2125 7.2125 7.2761 7.2761 7.3904 7.3904 7.5072 7.5072 7.6292 7.6292 7.7210 7.7210 7.9589 7.9589 8.1077 8.1077 8.5933 8.5933 8.8054 8.8054 9.4608 9.4608 9.5738 9.5738 10.0401 10.0401 10.6561 10.6561 10.8784 10.8784 10.9632 10.9632 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840-0.0960 ( 4424 PWs) bands (ev): 4.4872 4.4872 5.9964 5.9964 6.3773 6.3773 6.5061 6.5061 6.6174 6.6174 7.0532 7.0532 7.1234 7.1234 7.2628 7.2628 7.4798 7.4798 7.6700 7.6700 8.0822 8.0822 8.1492 8.1492 8.2902 8.2902 8.5927 8.5927 9.0402 9.0402 9.0803 9.0803 9.2068 9.2068 9.3596 9.3596 9.7097 9.7097 10.1520 10.1520 10.2618 10.2618 10.5886 10.5886 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 0.1439 0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840 0.1344 ( 4431 PWs) bands (ev): 4.5312 4.5312 6.0293 6.0293 6.3986 6.3986 6.4921 6.4921 6.6301 6.6301 7.0511 7.0511 7.1183 7.1183 7.2629 7.2629 7.4694 7.4694 7.6594 7.6594 8.0801 8.0801 8.1439 8.1439 8.2072 8.2072 8.5911 8.5911 9.0492 9.0492 9.0901 9.0901 9.1358 9.1358 9.3879 9.3879 9.7049 9.7049 10.1942 10.1942 10.2350 10.2350 10.6651 10.6651 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 0.1932 0.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840 0.3648 ( 4430 PWs) bands (ev): 5.0360 5.0360 6.3641 6.3641 6.3817 6.3817 6.5677 6.5677 6.6818 6.6818 7.0331 7.0331 7.1395 7.1395 7.3116 7.3116 7.3995 7.3995 7.4907 7.4907 7.6199 7.6199 7.9210 7.9210 8.1834 8.1834 8.2532 8.2532 8.8179 8.8179 9.0922 9.0922 9.2819 9.2819 9.4831 9.4831 9.7452 9.7452 10.1751 10.1751 10.6767 10.6767 10.9937 10.9937 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840-0.5569 ( 4438 PWs) bands (ev): 5.4448 5.4448 6.3574 6.3574 6.4819 6.4819 6.5616 6.5616 6.5995 6.5995 7.0973 7.0973 7.2008 7.2008 7.2664 7.2664 7.3373 7.3373 7.4846 7.4846 7.5574 7.5574 7.6499 7.6499 8.1020 8.1020 8.1684 8.1684 8.9094 8.9094 8.9855 8.9855 9.2103 9.2103 9.4525 9.4525 9.6977 9.6977 10.5054 10.5054 11.0631 11.0631 11.1425 11.1425 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 0.2900 0.2900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840-0.3264 ( 4435 PWs) bands (ev): 4.9316 4.9316 6.3114 6.3114 6.3828 6.3828 6.5534 6.5534 6.6880 6.6880 7.0322 7.0322 7.1333 7.1333 7.2988 7.2988 7.4013 7.4013 7.5586 7.5586 7.6345 7.6345 8.0081 8.0081 8.1978 8.1978 8.2959 8.2959 8.8268 8.8268 9.1046 9.1046 9.2610 9.2610 9.4753 9.4753 9.7567 9.7567 10.1391 10.1391 10.5780 10.5780 10.9516 10.9516 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1907-0.0000 ( 4416 PWs) bands (ev): 3.9203 3.9203 5.9791 5.9791 6.4848 6.4848 6.5952 6.5952 6.6996 6.6996 6.8873 6.8873 7.0425 7.0425 7.4513 7.4513 7.5656 7.5656 7.5868 7.5868 8.2053 8.2053 8.3160 8.3160 8.5326 8.5326 8.8517 8.8517 8.9215 8.9215 9.2276 9.2276 9.2521 9.2521 9.3875 9.3875 9.9782 9.9782 10.0497 10.0497 10.1061 10.1061 10.2303 10.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1907 0.2304 ( 4418 PWs) bands (ev): 4.2207 4.2207 6.1455 6.1455 6.4746 6.4746 6.6738 6.6738 6.7068 6.7068 6.8357 6.8357 7.0257 7.0257 7.4034 7.4034 7.5408 7.5408 7.6211 7.6211 8.1951 8.1951 8.2311 8.2311 8.3210 8.3210 8.3616 8.3616 8.9167 8.9167 9.2073 9.2073 9.4302 9.4302 9.5343 9.5343 9.5801 9.5801 10.0450 10.0450 10.2939 10.2939 10.4951 10.4951 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1907 0.4608 ( 4427 PWs) bands (ev): 4.9124 4.9124 6.3431 6.3431 6.4084 6.4084 6.6226 6.6226 6.7917 6.7917 6.9877 6.9877 7.0976 7.0976 7.3414 7.3414 7.4111 7.4111 7.4950 7.4950 7.5720 7.5720 7.8767 7.8767 8.2462 8.2462 8.3236 8.3236 9.0301 9.0301 9.1066 9.1066 9.3057 9.3057 9.4513 9.4513 9.7485 9.7485 10.0777 10.0777 10.6308 10.6308 10.7758 10.7758 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0026 0.0960 ( 4426 PWs) bands (ev): 3.7794 3.7794 6.1871 6.1871 6.3072 6.3072 6.6732 6.6732 6.8225 6.8225 6.9237 6.9237 7.1747 7.1747 7.3746 7.3746 7.5490 7.5490 7.8293 7.8293 8.0851 8.0851 8.1785 8.1785 8.4934 8.4934 8.5898 8.5898 8.9419 8.9419 9.1609 9.1609 9.2389 9.2389 9.6700 9.6700 9.8891 9.8891 9.9574 9.9574 10.1484 10.1484 10.6418 10.6418 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 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0026 0.3264 ( 4419 PWs) bands (ev): 4.3261 4.3261 6.3140 6.3140 6.3990 6.3990 6.5443 6.5443 6.7855 6.7855 6.9908 6.9908 7.0848 7.0848 7.3487 7.3487 7.4671 7.4671 7.7747 7.7747 7.8838 7.8838 8.0778 8.0778 8.1989 8.1989 8.3083 8.3083 9.0598 9.0598 9.0750 9.0750 9.3653 9.3653 9.6694 9.6694 9.7838 9.7838 9.9981 9.9981 10.1351 10.1351 10.7836 10.7836 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 0.7658 0.7658 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0026 0.5569 ( 4431 PWs) bands (ev): 4.9744 4.9744 6.1779 6.1779 6.3801 6.3801 6.5463 6.5463 6.6583 6.6583 7.0425 7.0425 7.1665 7.1665 7.2414 7.2414 7.4030 7.4030 7.6039 7.6039 7.6314 7.6314 8.0808 8.0808 8.1965 8.1965 8.4407 8.4407 8.7580 8.7580 9.1047 9.1047 9.1609 9.1609 9.4620 9.4620 9.7384 9.7384 10.1685 10.1685 10.5814 10.5814 10.9349 10.9349 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 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0026-0.3648 ( 4415 PWs) bands (ev): 4.4558 4.4558 6.3109 6.3109 6.4181 6.4181 6.5325 6.5325 6.7606 6.7606 7.0076 7.0076 7.0787 7.0787 7.3390 7.3390 7.4561 7.4561 7.7035 7.7035 7.8677 7.8677 8.0267 8.0267 8.2032 8.2032 8.3064 8.3064 9.0148 9.0148 9.0930 9.0930 9.3351 9.3351 9.6444 9.6444 9.7335 9.7335 10.0393 10.0393 10.2206 10.2206 10.8142 10.8142 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 0.9533 0.9533 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0026-0.1344 ( 4424 PWs) bands (ev): 3.8332 3.8332 6.2052 6.2052 6.3233 6.3233 6.6423 6.6423 6.8223 6.8223 6.9418 6.9418 7.1593 7.1593 7.3713 7.3713 7.5342 7.5342 7.8274 7.8274 8.0793 8.0793 8.1759 8.1759 8.4452 8.4452 8.5348 8.5348 8.9541 8.9541 9.1755 9.1755 9.2707 9.2707 9.6745 9.6745 9.8747 9.8747 9.9508 9.9508 10.1203 10.1203 10.6641 10.6641 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 0.6918 0.6918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2939-0.2880 ( 4430 PWs) bands (ev): 5.3112 5.3112 5.3115 5.3115 6.7334 6.7334 6.7334 6.7334 7.0757 7.0757 7.0758 7.0758 7.2178 7.2178 7.2178 7.2178 7.4208 7.4208 7.4209 7.4209 7.5151 7.5151 7.5155 7.5155 8.1094 8.1094 8.1096 8.1096 9.1402 9.1402 9.1407 9.1407 9.5124 9.5124 9.5140 9.5140 10.3475 10.3475 10.3477 10.3477 10.4708 10.4708 10.4712 10.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2939-0.0576 ( 4428 PWs) bands (ev): 4.9946 4.9946 5.7216 5.7216 6.5729 6.5729 6.7074 6.7074 7.0652 7.0652 7.1703 7.1703 7.2258 7.2258 7.2876 7.2876 7.3732 7.3732 7.4809 7.4809 7.5701 7.5701 7.6416 7.6416 7.8502 7.8502 8.2950 8.2950 8.6899 8.6899 9.2729 9.2729 9.4391 9.4391 9.6462 9.6462 10.0876 10.0876 10.3172 10.3172 10.5151 10.5151 10.7179 10.7179 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 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2939 0.1728 ( 4433 PWs) bands (ev): 5.1093 5.1093 5.5450 5.5450 6.6718 6.6718 6.7261 6.7261 7.0622 7.0622 7.1218 7.1218 7.2199 7.2199 7.2543 7.2543 7.3912 7.3912 7.4518 7.4518 7.5016 7.5016 7.5688 7.5688 7.9990 7.9990 8.2198 8.2198 8.8702 8.8702 9.2738 9.2738 9.4424 9.4424 9.6972 9.6972 10.0126 10.0126 10.3925 10.3925 10.5443 10.5443 10.6419 10.6419 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 0.2977 0.2977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006-0.1920 ( 4431 PWs) bands (ev): 4.7199 4.7199 5.9529 5.9529 6.4964 6.4964 6.6378 6.6378 6.8978 6.8978 7.1213 7.1213 7.1668 7.1668 7.2527 7.2527 7.4162 7.4162 7.5568 7.5568 7.7159 7.7159 7.8554 7.8554 8.0120 8.0120 8.2494 8.2494 9.0384 9.0384 9.1942 9.1942 9.3155 9.3155 9.6462 9.6462 10.0051 10.0051 10.2555 10.2555 10.3714 10.3714 10.6650 10.6650 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 0.9470 0.9470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.0384 ( 4434 PWs) bands (ev): 4.5435 4.5435 6.0134 6.0134 6.3672 6.3672 6.7071 6.7071 6.8948 6.8948 7.1348 7.1348 7.1676 7.1676 7.2138 7.2138 7.5524 7.5524 7.6242 7.6242 7.7481 7.7481 7.8964 7.8964 7.9391 7.9391 8.3327 8.3327 9.0574 9.0574 9.1251 9.1251 9.4147 9.4147 9.6702 9.6702 10.0052 10.0052 10.0937 10.0937 10.2598 10.2598 10.6386 10.6386 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 0.7547 0.7547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.2688 ( 4435 PWs) bands (ev): 4.8841 4.8841 5.9004 5.9004 6.5562 6.5562 6.6201 6.6201 6.9013 6.9013 7.0959 7.0959 7.1705 7.1705 7.2640 7.2640 7.3807 7.3807 7.5159 7.5159 7.6819 7.6819 7.8067 7.8067 8.0651 8.0651 8.1950 8.1950 8.8731 8.8731 9.2586 9.2586 9.3985 9.3985 9.6108 9.6108 9.8883 9.8883 10.3607 10.3607 10.4194 10.4194 10.7100 10.7100 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006-0.6529 ( 4431 PWs) bands (ev): 5.4741 5.4741 5.7114 5.7114 6.5075 6.5075 6.6242 6.6242 6.8808 6.8808 7.0726 7.0726 7.1756 7.1756 7.2767 7.2767 7.3952 7.3952 7.4895 7.4895 7.6456 7.6456 7.7285 7.7285 7.9984 7.9984 8.2027 8.2027 8.5274 8.5274 8.9881 8.9881 9.4553 9.4553 9.5595 9.5595 9.9243 9.9243 10.5829 10.5829 10.8365 10.8365 10.9240 10.9240 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006-0.4224 ( 4428 PWs) bands (ev): 5.2929 5.2929 5.7627 5.7627 6.5712 6.5712 6.6284 6.6284 6.8856 6.8856 7.0624 7.0624 7.1536 7.1536 7.2796 7.2796 7.4111 7.4111 7.4810 7.4810 7.6319 7.6319 7.7289 7.7289 8.0512 8.0512 8.1982 8.1982 8.5677 8.5677 9.1635 9.1635 9.4425 9.4425 9.6239 9.6239 9.7548 9.7548 10.5023 10.5023 10.7710 10.7710 10.8574 10.8574 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 0.9893 0.9893 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0928-0.0960 ( 4424 PWs) bands (ev): 4.4872 4.4872 5.9964 5.9964 6.3773 6.3773 6.5061 6.5061 6.6174 6.6174 7.0532 7.0532 7.1234 7.1234 7.2628 7.2628 7.4798 7.4798 7.6700 7.6700 8.0822 8.0822 8.1492 8.1492 8.2902 8.2902 8.5927 8.5927 9.0402 9.0402 9.0803 9.0803 9.2068 9.2068 9.3596 9.3596 9.7097 9.7097 10.1520 10.1520 10.2618 10.2618 10.5886 10.5886 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 0.1439 0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0928 0.1344 ( 4431 PWs) bands (ev): 4.5312 4.5312 6.0293 6.0293 6.3986 6.3986 6.4921 6.4921 6.6301 6.6301 7.0511 7.0511 7.1183 7.1183 7.2629 7.2629 7.4694 7.4694 7.6594 7.6594 8.0801 8.0801 8.1439 8.1439 8.2072 8.2072 8.5911 8.5911 9.0492 9.0492 9.0901 9.0901 9.1358 9.1358 9.3879 9.3879 9.7049 9.7049 10.1942 10.1942 10.2350 10.2350 10.6651 10.6651 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 0.1932 0.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0928 0.3648 ( 4430 PWs) bands (ev): 5.0360 5.0360 6.3641 6.3641 6.3817 6.3817 6.5677 6.5677 6.6818 6.6818 7.0331 7.0331 7.1395 7.1395 7.3116 7.3116 7.3995 7.3995 7.4907 7.4907 7.6199 7.6199 7.9210 7.9210 8.1834 8.1834 8.2532 8.2532 8.8179 8.8179 9.0922 9.0922 9.2819 9.2819 9.4831 9.4831 9.7452 9.7452 10.1751 10.1751 10.6767 10.6767 10.9937 10.9937 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0928-0.5569 ( 4438 PWs) bands (ev): 5.4448 5.4448 6.3574 6.3574 6.4819 6.4819 6.5616 6.5616 6.5995 6.5995 7.0973 7.0973 7.2008 7.2008 7.2664 7.2664 7.3373 7.3373 7.4846 7.4846 7.5574 7.5574 7.6499 7.6499 8.1020 8.1020 8.1684 8.1684 8.9094 8.9094 8.9855 8.9855 9.2103 9.2103 9.4525 9.4525 9.6977 9.6977 10.5054 10.5054 11.0631 11.0631 11.1425 11.1425 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 0.2900 0.2900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0928-0.3264 ( 4435 PWs) bands (ev): 4.9316 4.9316 6.3114 6.3114 6.3828 6.3828 6.5534 6.5534 6.6880 6.6880 7.0322 7.0322 7.1333 7.1333 7.2988 7.2988 7.4013 7.4013 7.5586 7.5586 7.6345 7.6345 8.0081 8.0081 8.1978 8.1978 8.2959 8.2959 8.8268 8.8268 9.1046 9.1046 9.2610 9.2610 9.4753 9.4753 9.7567 9.7567 10.1391 10.1391 10.5780 10.5780 10.9516 10.9516 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8739-0.5761 ( 4440 PWs) bands (ev): 4.4993 4.4993 5.7360 5.7360 6.4243 6.4243 6.4568 6.4568 6.6766 6.6766 6.8633 6.8633 7.0368 7.0368 7.3728 7.3728 7.4740 7.4740 7.6202 7.6202 8.2004 8.2004 8.2794 8.2794 8.5612 8.5612 8.8364 8.8364 8.8645 8.8645 8.9813 8.9813 9.1917 9.1917 9.3126 9.3126 9.9790 9.9790 10.1308 10.1308 10.1935 10.1935 10.2167 10.2167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8739-0.3456 ( 4444 PWs) bands (ev): 4.7372 4.7372 6.0022 6.0022 6.3884 6.3884 6.5357 6.5357 6.8045 6.8045 6.8699 6.8699 7.0062 7.0062 7.3701 7.3701 7.4150 7.4150 7.5528 7.5528 7.9246 7.9246 8.2319 8.2319 8.3223 8.3223 8.6240 8.6240 8.9404 8.9404 8.9703 8.9703 9.0793 9.0793 9.5233 9.5233 9.6035 9.6035 10.2621 10.2621 10.4185 10.4185 10.5670 10.5670 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8739-0.1152 ( 4430 PWs) bands (ev): 5.2808 5.2808 6.3796 6.3796 6.4999 6.4999 6.5475 6.5475 6.7662 6.7662 7.0603 7.0603 7.2005 7.2005 7.3173 7.3173 7.3547 7.3547 7.3716 7.3716 7.4733 7.4733 7.6999 7.6999 8.1937 8.1937 8.2680 8.2680 9.0779 9.0779 9.0907 9.0907 9.1884 9.1884 9.3561 9.3561 9.7042 9.7042 10.3625 10.3625 10.9070 10.9070 10.9725 10.9725 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 0.2015 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6855 ev ! total energy = -240.45913977 Ry Harris-Foulkes estimate = -240.45913977 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.84304929 Ry hartree contribution = 77.28913365 Ry xc contribution = -109.46010017 Ry ewald contribution = -131.44473176 Ry smearing contrib. (-TS) = -0.00039220 Ry convergence has been achieved in 29 iterations Writing output data file Zr2Ni.save init_run : 5.82s CPU 5.99s WALL ( 1 calls) electrons : 275.88s CPU 280.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.69s CPU 5.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 239.56s CPU 243.58s WALL ( 29 calls) sum_band : 35.04s CPU 35.42s WALL ( 29 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 30 calls) v_h : 0.01s CPU 0.01s WALL ( 30 calls) v_xc : 0.10s CPU 0.10s WALL ( 30 calls) newd : 1.03s CPU 1.05s WALL ( 30 calls) mix_rho : 0.08s CPU 0.09s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.45s WALL ( 5192 calls) cegterg : 230.38s CPU 233.51s WALL ( 2552 calls) Called by sum_band: sum_band:bec : 5.42s CPU 5.39s WALL ( 2552 calls) addusdens : 0.52s CPU 0.52s WALL ( 29 calls) Called by *egterg: h_psi : 164.24s CPU 166.79s WALL ( 10314 calls) s_psi : 5.61s CPU 5.63s WALL ( 10314 calls) g_psi : 0.34s CPU 0.32s WALL ( 7674 calls) cdiaghg : 45.45s CPU 45.59s WALL ( 10226 calls) cegterg:over : 5.84s CPU 6.20s WALL ( 7674 calls) cegterg:upda : 5.06s CPU 5.35s WALL ( 7674 calls) cegterg:last : 2.92s CPU 2.97s WALL ( 3107 calls) cdiaghg:chol : 2.66s CPU 2.76s WALL ( 10226 calls) cdiaghg:inve : 1.27s CPU 1.26s WALL ( 10226 calls) cdiaghg:para : 2.80s CPU 2.75s WALL ( 20452 calls) Called by h_psi: h_psi:vloc : 145.97s CPU 148.46s WALL ( 10314 calls) h_psi:vnl : 17.95s CPU 17.97s WALL ( 10314 calls) add_vuspsi : 8.23s CPU 8.40s WALL ( 10314 calls) General routines calbec : 12.12s CPU 12.04s WALL ( 12866 calls) fft : 0.19s CPU 0.23s WALL ( 914 calls) ffts : 0.06s CPU 0.05s WALL ( 236 calls) fftw : 161.92s CPU 164.79s WALL ( 1543260 calls) interpolate : 0.11s CPU 0.11s WALL ( 236 calls) Parallel routines fft_scatter : 53.18s CPU 54.31s WALL ( 1544410 calls) PWSCF : 4m46.15s CPU 4m54.16s WALL This run was terminated on: 21: 0:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=