Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:26 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 87 72 24 1593 1187 235 Max 88 73 25 1595 1207 237 Sum 3159 2603 881 57393 43123 8487 bravais-lattice index = 14 lattice parameter (alat) = 15.8865 a.u. unit-cell volume = 901.5185 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 15.886499 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.880167 celldm(5)= -0.880167 celldm(6)= 0.760333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.760333 0.649533 0.000000 ) a(3) = ( -0.880167 -0.324767 0.346169 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.170585 1.444379 ) b(2) = ( 0.000000 1.539568 1.444379 ) b(3) = ( 0.000000 0.000000 2.888758 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3610948), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.7221896), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.0832844), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.4443792), wk = 0.0034722 k( 6) = ( 0.0000000 0.2565946 0.2407299), wk = 0.0069444 k( 7) = ( 0.0000000 0.2565946 0.6018247), wk = 0.0069444 k( 8) = ( 0.0000000 0.2565946 0.9629195), wk = 0.0069444 k( 9) = ( 0.0000000 0.2565946 1.3240143), wk = 0.0069444 k( 10) = ( 0.0000000 0.2565946 -1.2036493), wk = 0.0069444 k( 11) = ( 0.0000000 0.2565946 -0.8425545), wk = 0.0069444 k( 12) = ( 0.0000000 0.2565946 -0.4814597), wk = 0.0069444 k( 13) = ( 0.0000000 0.2565946 -0.1203649), wk = 0.0069444 k( 14) = ( 0.0000000 0.5131892 0.4814597), wk = 0.0069444 k( 15) = ( 0.0000000 0.5131892 0.8425545), wk = 0.0069444 k( 16) = ( 0.0000000 0.5131892 1.2036493), wk = 0.0069444 k( 17) = ( 0.0000000 0.5131892 1.5647441), wk = 0.0069444 k( 18) = ( 0.0000000 0.5131892 -0.9629195), wk = 0.0069444 k( 19) = ( 0.0000000 0.5131892 -0.6018247), wk = 0.0069444 k( 20) = ( 0.0000000 0.5131892 -0.2407299), wk = 0.0069444 k( 21) = ( 0.0000000 0.5131892 0.1203649), wk = 0.0069444 k( 22) = ( 0.0000000 -0.7697838 -0.7221896), wk = 0.0069444 k( 23) = ( 0.0000000 -0.7697838 -0.3610948), wk = 0.0138889 k( 24) = ( 0.0000000 -0.7697838 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1950974 0.2407299), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1950974 0.6018247), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1950974 0.9629195), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1950974 1.3240143), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1950974 -1.2036493), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1950974 -0.8425545), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1950974 -0.4814597), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1950974 -0.1203649), wk = 0.0069444 k( 33) = ( 0.1666667 0.0614972 0.4814597), wk = 0.0069444 k( 34) = ( 0.1666667 0.0614972 0.8425545), wk = 0.0069444 k( 35) = ( 0.1666667 0.0614972 1.2036493), wk = 0.0069444 k( 36) = ( 0.1666667 0.0614972 1.5647441), wk = 0.0069444 k( 37) = ( 0.1666667 0.0614972 -0.9629195), wk = 0.0069444 k( 38) = ( 0.1666667 0.0614972 -0.6018247), wk = 0.0069444 k( 39) = ( 0.1666667 0.0614972 -0.2407299), wk = 0.0069444 k( 40) = ( 0.1666667 0.0614972 0.1203649), wk = 0.0069444 k( 41) = ( 0.1666667 0.3180918 0.7221896), wk = 0.0138889 k( 42) = ( 0.1666667 0.3180918 1.0832844), wk = 0.0138889 k( 43) = ( 0.1666667 0.3180918 1.4443792), wk = 0.0069444 k( 44) = ( 0.1666667 0.3180918 -0.3610948), wk = 0.0138889 k( 45) = ( 0.1666667 0.3180918 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.9648812 -0.4814597), wk = 0.0069444 k( 47) = ( 0.1666667 -0.9648812 -0.1203649), wk = 0.0069444 k( 48) = ( 0.1666667 -0.9648812 0.2407299), wk = 0.0069444 k( 49) = ( 0.1666667 -0.9648812 0.6018247), wk = 0.0069444 k( 50) = ( 0.1666667 -0.9648812 -1.9258389), wk = 0.0069444 k( 51) = ( 0.1666667 -0.9648812 -1.5647441), wk = 0.0069444 k( 52) = ( 0.1666667 -0.9648812 -1.2036493), wk = 0.0069444 k( 53) = ( 0.1666667 -0.9648812 -0.8425545), wk = 0.0069444 k( 54) = ( 0.1666667 -0.7082866 -0.2407299), wk = 0.0069444 k( 55) = ( 0.1666667 -0.7082866 0.1203649), wk = 0.0069444 k( 56) = ( 0.1666667 -0.7082866 0.4814597), wk = 0.0069444 k( 57) = ( 0.1666667 -0.7082866 0.8425545), wk = 0.0069444 k( 58) = ( 0.1666667 -0.7082866 -1.6851090), wk = 0.0069444 k( 59) = ( 0.1666667 -0.7082866 -1.3240143), wk = 0.0069444 k( 60) = ( 0.1666667 -0.7082866 -0.9629195), wk = 0.0069444 k( 61) = ( 0.1666667 -0.7082866 -0.6018247), wk = 0.0069444 k( 62) = ( 0.1666667 -0.4516920 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.4516920 0.3610948), wk = 0.0138889 k( 64) = ( 0.1666667 -0.4516920 0.7221896), wk = 0.0138889 k( 65) = ( 0.1666667 -0.4516920 1.0832844), wk = 0.0138889 k( 66) = ( 0.1666667 -0.4516920 -1.4443792), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3901949 0.4814597), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3901949 0.8425545), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3901949 1.2036493), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3901949 1.5647441), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3901949 -0.9629195), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3901949 -0.6018247), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3901949 -0.2407299), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3901949 0.1203649), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1336003 0.7221896), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1336003 1.0832844), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1336003 1.4443792), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1336003 -0.3610948), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1336003 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1229943 0.9629195), wk = 0.0069444 k( 81) = ( 0.3333333 0.1229943 1.3240143), wk = 0.0069444 k( 82) = ( 0.3333333 0.1229943 1.6851090), wk = 0.0069444 k( 83) = ( 0.3333333 0.1229943 2.0462038), wk = 0.0069444 k( 84) = ( 0.3333333 0.1229943 -0.4814597), wk = 0.0069444 k( 85) = ( 0.3333333 0.1229943 -0.1203649), wk = 0.0069444 k( 86) = ( 0.3333333 0.1229943 0.2407299), wk = 0.0069444 k( 87) = ( 0.3333333 0.1229943 0.6018247), wk = 0.0069444 k( 88) = ( 0.3333333 -1.1599787 -0.2407299), wk = 0.0069444 k( 89) = ( 0.3333333 -1.1599787 0.1203649), wk = 0.0069444 k( 90) = ( 0.3333333 -1.1599787 0.4814597), wk = 0.0069444 k( 91) = ( 0.3333333 -1.1599787 0.8425545), wk = 0.0069444 k( 92) = ( 0.3333333 -1.1599787 -1.6851090), wk = 0.0069444 k( 93) = ( 0.3333333 -1.1599787 -1.3240143), wk = 0.0069444 k( 94) = ( 0.3333333 -1.1599787 -0.9629195), wk = 0.0069444 k( 95) = ( 0.3333333 -1.1599787 -0.6018247), wk = 0.0069444 k( 96) = ( 0.3333333 -0.9033841 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.9033841 0.3610948), wk = 0.0138889 k( 98) = ( 0.3333333 -0.9033841 0.7221896), wk = 0.0138889 k( 99) = ( 0.3333333 -0.9033841 1.0832844), wk = 0.0138889 k( 100) = ( 0.3333333 -0.9033841 -1.4443792), wk = 0.0069444 k( 101) = ( 0.3333333 -0.6467895 0.2407299), wk = 0.0069444 k( 102) = ( 0.3333333 -0.6467895 0.6018247), wk = 0.0069444 k( 103) = ( 0.3333333 -0.6467895 0.9629195), wk = 0.0069444 k( 104) = ( 0.3333333 -0.6467895 1.3240143), wk = 0.0069444 k( 105) = ( 0.3333333 -0.6467895 -1.2036493), wk = 0.0069444 k( 106) = ( 0.3333333 -0.6467895 -0.8425545), wk = 0.0069444 k( 107) = ( 0.3333333 -0.6467895 -0.4814597), wk = 0.0069444 k( 108) = ( 0.3333333 -0.6467895 -0.1203649), wk = 0.0069444 k( 109) = ( -0.5000000 0.5852923 -0.7221896), wk = 0.0069444 k( 110) = ( -0.5000000 0.5852923 -0.3610948), wk = 0.0138889 k( 111) = ( -0.5000000 0.5852923 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.8418869 -0.4814597), wk = 0.0069444 k( 113) = ( -0.5000000 0.8418869 -0.1203649), wk = 0.0069444 k( 114) = ( -0.5000000 0.8418869 0.2407299), wk = 0.0069444 k( 115) = ( -0.5000000 0.8418869 0.6018247), wk = 0.0069444 k( 116) = ( -0.5000000 0.8418869 -1.9258389), wk = 0.0069444 k( 117) = ( -0.5000000 0.8418869 -1.5647441), wk = 0.0069444 k( 118) = ( -0.5000000 0.8418869 -1.2036493), wk = 0.0069444 k( 119) = ( -0.5000000 0.8418869 -0.8425545), wk = 0.0069444 k( 120) = ( -0.5000000 1.0984815 -0.2407299), wk = 0.0069444 k( 121) = ( -0.5000000 1.0984815 0.1203649), wk = 0.0069444 k( 122) = ( -0.5000000 1.0984815 0.4814597), wk = 0.0069444 k( 123) = ( -0.5000000 1.0984815 0.8425545), wk = 0.0069444 k( 124) = ( -0.5000000 1.0984815 -1.6851090), wk = 0.0069444 k( 125) = ( -0.5000000 1.0984815 -1.3240143), wk = 0.0069444 k( 126) = ( -0.5000000 1.0984815 -0.9629195), wk = 0.0069444 k( 127) = ( -0.5000000 1.0984815 -0.6018247), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1844915 -1.4443792), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1844915 -1.0832844), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1844915 -0.7221896), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1844915 -0.3610948), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1844915 -2.8887584), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 57393 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 43123 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 304, 34) NL pseudopotentials 0.31 Mb ( 152, 132) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1595) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 304, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.14 Mb ( 132, 2, 34) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 25.99018, renormalised to 26.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 34.7 secs total energy = -78.46351474 Ry Harris-Foulkes estimate = -79.40610530 Ry estimated scf accuracy < 1.11145037 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-03, avg # of iterations = 9.7 total cpu time spent up to now is 74.0 secs total energy = -77.08750256 Ry Harris-Foulkes estimate = -83.60922913 Ry estimated scf accuracy < 34.61215747 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-03, avg # of iterations = 7.8 total cpu time spent up to now is 106.2 secs total energy = -79.12996893 Ry Harris-Foulkes estimate = -79.24903811 Ry estimated scf accuracy < 1.00133322 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.9 total cpu time spent up to now is 122.0 secs total energy = -79.04090380 Ry Harris-Foulkes estimate = -79.17789805 Ry estimated scf accuracy < 0.44242235 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 6.2 total cpu time spent up to now is 151.5 secs total energy = -79.28408572 Ry Harris-Foulkes estimate = -79.47733320 Ry estimated scf accuracy < 1.64806089 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.2 total cpu time spent up to now is 167.2 secs total energy = -79.31295418 Ry Harris-Foulkes estimate = -79.32515027 Ry estimated scf accuracy < 0.50818552 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 182.3 secs total energy = -79.31248970 Ry Harris-Foulkes estimate = -79.31882004 Ry estimated scf accuracy < 0.37953944 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 197.2 secs total energy = -79.29340680 Ry Harris-Foulkes estimate = -79.31558630 Ry estimated scf accuracy < 0.29722393 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 212.2 secs total energy = -79.28441120 Ry Harris-Foulkes estimate = -79.30050383 Ry estimated scf accuracy < 0.12261584 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 3.7 total cpu time spent up to now is 230.6 secs total energy = -79.30568194 Ry Harris-Foulkes estimate = -79.30620638 Ry estimated scf accuracy < 0.00461177 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 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 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: 1 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.77E-05, avg # of iterations = 14.6 total cpu time spent up to now is 272.6 secs total energy = -79.31245520 Ry Harris-Foulkes estimate = -79.31268138 Ry estimated scf accuracy < 0.01798750 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.77E-05, avg # of iterations = 2.3 total cpu time spent up to now is 288.5 secs total energy = -79.31338944 Ry Harris-Foulkes estimate = -79.31252393 Ry estimated scf accuracy < 0.01477338 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.2 total cpu time spent up to now is 303.7 secs total energy = -79.31311081 Ry Harris-Foulkes estimate = -79.31391549 Ry estimated scf accuracy < 0.03478950 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 318.7 secs total energy = -79.31325329 Ry Harris-Foulkes estimate = -79.31321936 Ry estimated scf accuracy < 0.02559064 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 333.7 secs total energy = -79.31287560 Ry Harris-Foulkes estimate = -79.31326887 Ry estimated scf accuracy < 0.02490315 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.2 total cpu time spent up to now is 352.4 secs total energy = -79.31396840 Ry Harris-Foulkes estimate = -79.31378659 Ry estimated scf accuracy < 0.02929661 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 368.4 secs total energy = -79.31393566 Ry Harris-Foulkes estimate = -79.31427398 Ry estimated scf accuracy < 0.04034091 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 384.4 secs total energy = -79.31407442 Ry Harris-Foulkes estimate = -79.31401043 Ry estimated scf accuracy < 0.03766709 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 400.3 secs total energy = -79.30669200 Ry Harris-Foulkes estimate = -79.31412962 Ry estimated scf accuracy < 0.04087154 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.2 total cpu time spent up to now is 424.4 secs total energy = -79.31013189 Ry Harris-Foulkes estimate = -79.31028706 Ry estimated scf accuracy < 0.00059900 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap 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 c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 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 c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.30E-06, avg # of iterations = 9.4 total cpu time spent up to now is 454.1 secs total energy = -79.31027483 Ry Harris-Foulkes estimate = -79.31028279 Ry estimated scf accuracy < 0.00001593 Ry iteration # 22 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: 1 eigenvalues not converged ethr = 6.13E-08, avg # of iterations = 6.4 total cpu time spent up to now is 486.9 secs total energy = -79.31029380 Ry Harris-Foulkes estimate = -79.31030587 Ry estimated scf accuracy < 0.00001996 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.13E-08, avg # of iterations = 3.4 total cpu time spent up to now is 509.8 secs total energy = -79.31029942 Ry Harris-Foulkes estimate = -79.31029927 Ry estimated scf accuracy < 0.00000102 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.91E-09, avg # of iterations = 5.7 total cpu time spent up to now is 537.3 secs total energy = -79.31030008 Ry Harris-Foulkes estimate = -79.31030004 Ry estimated scf accuracy < 0.00000044 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.68E-09, avg # of iterations = 2.4 total cpu time spent up to now is 555.7 secs total energy = -79.31030023 Ry Harris-Foulkes estimate = -79.31030018 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.40E-10, avg # of iterations = 4.5 total cpu time spent up to now is 582.0 secs total energy = -79.31030037 Ry Harris-Foulkes estimate = -79.31030038 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.1 total cpu time spent up to now is 600.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5409 PWs) bands (ev): -1.8796 -1.8796 -0.8952 -0.8952 3.7150 3.7150 6.4260 6.4260 6.4533 6.4533 6.5515 6.5515 6.8076 6.8076 7.5593 7.5593 7.6962 7.6962 7.9183 7.9183 8.0193 8.0193 8.1201 8.1201 8.3571 8.3571 9.2177 9.2177 9.3469 9.3469 9.7547 9.7547 10.7363 10.9584 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 0.9449 0.9449 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3611 ( 5389 PWs) bands (ev): -1.6419 -1.6419 -0.7748 -0.7748 3.9969 3.9969 6.0382 6.0382 6.2557 6.2557 6.3988 6.3988 6.4909 6.4909 6.7649 6.7649 7.1492 7.1492 7.9222 7.9222 8.1851 8.1851 8.3467 8.3467 8.7325 8.7325 9.5556 9.5556 9.5888 9.5888 10.2777 10.2777 10.9167 10.9167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7222 ( 5378 PWs) bands (ev): -1.0616 -1.0616 -0.5661 -0.5661 4.7128 4.7128 5.2837 5.2837 5.3739 5.3739 5.7089 5.7089 5.9729 5.9729 6.1416 6.1416 7.6631 7.6631 8.2155 8.2155 8.2294 8.2294 8.3536 8.3536 9.0198 9.0198 10.3225 10.3225 10.3598 10.3598 10.8046 10.8050 10.9938 10.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0833 ( 5358 PWs) bands (ev): -0.5249 -0.5249 -0.5128 -0.5128 4.7687 4.7687 5.0684 5.0684 5.2632 5.2632 5.6394 5.6394 5.8271 5.8271 5.9335 5.9335 7.6244 7.6244 7.9676 7.9676 8.1872 8.1872 8.5641 8.5641 9.2442 9.2442 9.3561 9.3561 10.9098 10.9098 11.0588 11.0588 11.2031 11.2034 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 0.8968 0.8968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.4444 ( 5404 PWs) bands (ev): -0.5639 -0.5639 -0.3177 -0.3177 4.6878 4.6878 4.8991 4.8991 5.5762 5.5762 5.6029 5.6029 5.8860 5.8860 6.3051 6.3051 7.2788 7.2788 7.6876 7.6876 8.1324 8.1324 8.6370 8.6370 8.7742 8.7742 9.4012 9.4012 10.9658 10.9658 11.0137 11.0137 11.4180 11.4181 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 0.2401 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2407 ( 5383 PWs) bands (ev): -1.6538 -1.6538 -0.8026 -0.8026 3.9817 3.9817 5.8919 5.8919 6.0598 6.0598 6.5129 6.5129 6.6614 6.6614 6.9281 6.9281 7.3536 7.3536 7.9150 7.9150 8.2401 8.2401 8.3112 8.3112 8.8677 8.8677 9.2625 9.2625 9.4223 9.4223 10.2924 10.2924 10.7720 10.7720 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 0.9999 0.9999 0.0627 0.0627 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.6018 ( 5379 PWs) bands (ev): -1.1820 -1.1820 -0.5996 -0.5996 4.3886 4.3886 5.0653 5.0653 5.3329 5.3329 6.1347 6.1347 6.3050 6.3050 6.4990 6.4990 7.4991 7.4991 8.1968 8.1968 8.3921 8.3921 8.5600 8.5600 8.9453 8.9453 9.9222 9.9222 10.2991 10.2991 10.5711 10.5711 10.8773 10.8774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.9629 ( 5379 PWs) bands (ev): -0.6381 -0.6381 -0.5098 -0.5098 4.4075 4.4075 4.8177 4.8177 5.2895 5.2895 5.8184 5.8184 5.9814 5.9814 6.1266 6.1266 7.9156 7.9156 8.0043 8.0043 8.3502 8.3502 8.6132 8.6132 9.2693 9.2693 9.7017 9.7017 10.5887 10.5887 10.8415 10.8415 11.0263 11.0265 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 1.3240 ( 5394 PWs) bands (ev): -0.5695 -0.5695 -0.3741 -0.3741 4.5507 4.5507 4.9457 4.9457 5.2093 5.2093 5.7757 5.7757 5.9135 5.9135 6.3615 6.3615 7.5292 7.5292 7.8039 7.8039 8.2363 8.2363 8.6597 8.6597 8.9518 8.9518 9.2612 9.2612 10.8005 10.8005 10.9669 10.9669 11.2930 11.2931 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-1.2036 ( 5388 PWs) bands (ev): -0.5508 -0.5508 -0.4223 -0.4223 4.4794 4.4794 4.9702 4.9702 5.1610 5.1610 5.8067 5.8067 5.9185 5.9185 6.2744 6.2744 7.6214 7.6214 7.8714 7.8714 8.2698 8.2698 8.8210 8.8210 8.8866 8.8866 9.3225 9.3225 10.7805 10.7805 10.9286 10.9286 11.2720 11.2721 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.8426 ( 5379 PWs) bands (ev): -0.7996 -0.7996 -0.5151 -0.5151 4.4430 4.4430 4.7845 4.7845 5.2991 5.2991 5.8606 5.8606 6.0664 6.0664 6.1665 6.1665 7.9109 7.9109 8.0784 8.0784 8.3828 8.3828 8.5607 8.5607 9.2159 9.2159 10.1636 10.1636 10.4571 10.4571 10.7146 10.7146 10.9007 10.9007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4815 ( 5374 PWs) bands (ev): -1.3684 -1.3684 -0.6690 -0.6690 4.2525 4.2525 5.3468 5.3468 5.5088 5.5088 6.2610 6.2610 6.4504 6.4504 6.7732 6.7732 7.2788 7.2788 8.1336 8.1336 8.3347 8.3347 8.6471 8.6471 8.7255 8.7255 9.6566 9.6566 9.9914 9.9914 10.5782 10.5782 10.7702 10.7702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1204 ( 5389 PWs) bands (ev): -1.7316 -1.7316 -0.8438 -0.8438 3.9004 3.9004 6.0937 6.0937 6.2659 6.2659 6.5750 6.5750 6.6681 6.6681 6.9815 6.9815 7.4341 7.4341 7.8446 7.8446 8.1791 8.1791 8.2053 8.2053 8.9373 8.9373 9.1536 9.1536 9.3838 9.3838 10.1125 10.1125 10.8354 10.8355 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 0.5331 0.5331 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.4815 ( 5381 PWs) bands (ev): -1.0982 -1.0982 -0.5972 -0.5972 4.2198 4.2198 4.6445 4.6445 5.3133 5.3133 6.2135 6.2135 6.4244 6.4244 6.8305 6.8305 7.5187 7.5187 8.2664 8.2664 8.5126 8.5126 8.9010 8.9010 9.1049 9.1049 9.8091 9.8091 10.2537 10.2537 10.3799 10.3799 10.7152 10.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.8426 ( 5388 PWs) bands (ev): -0.6960 -0.6960 -0.5081 -0.5081 3.9430 3.9430 4.3196 4.3196 5.4942 5.4942 6.0298 6.0298 6.2161 6.2161 6.4640 6.4640 7.9169 7.9169 8.2636 8.2636 8.5421 8.5421 9.0083 9.0083 9.4833 9.4833 10.0276 10.0276 10.3145 10.3145 10.7332 10.7333 10.9251 10.9281 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 1.2036 ( 5389 PWs) bands (ev): -0.6209 -0.6209 -0.5188 -0.5188 4.3099 4.3099 4.6557 4.6557 5.3277 5.3277 5.9110 5.9110 6.0539 6.0539 6.3096 6.3096 7.9428 7.9428 7.9774 7.9774 8.4277 8.4277 8.7938 8.7938 8.9952 8.9952 9.7197 9.7197 10.3865 10.3865 10.8041 10.8041 11.0286 11.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 1.5647 ( 5385 PWs) bands (ev): -0.6490 -0.6490 -0.5109 -0.5109 4.4794 4.4794 4.7854 4.7854 5.2516 5.2516 5.8625 5.8625 6.0265 6.0265 6.2434 6.2434 7.8873 7.8873 7.9940 7.9940 8.3663 8.3663 8.6532 8.6532 8.9351 8.9351 9.7310 9.7310 10.4400 10.4401 10.8306 10.8306 10.9921 10.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.9629 ( 5386 PWs) bands (ev): -0.6144 -0.6144 -0.5254 -0.5254 3.9911 3.9911 4.3887 4.3887 5.4750 5.4750 5.9930 5.9930 6.1477 6.1477 6.4117 6.4117 7.9574 7.9574 8.1724 8.1724 8.5090 8.5090 8.9468 8.9468 9.4974 9.4974 9.7671 9.7671 10.2474 10.2474 10.7619 10.7619 11.0306 11.0306 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.6018 ( 5385 PWs) bands (ev): -0.9532 -0.9532 -0.5452 -0.5452 4.0990 4.0990 4.4364 4.4364 5.3692 5.3692 6.1450 6.1450 6.3627 6.3627 6.6990 6.6990 7.6835 7.6835 8.2991 8.2991 8.5513 8.5513 8.9758 8.9758 9.3205 9.3205 9.8959 9.8959 10.3771 10.3771 10.5956 10.5957 10.7519 10.7520 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2407 ( 5365 PWs) bands (ev): -1.3364 -1.3364 -0.7105 -0.7105 4.3013 4.3013 5.2810 5.2810 5.4458 5.4458 6.3154 6.3154 6.4413 6.4413 6.8022 6.8022 7.3040 7.3040 8.1898 8.1898 8.3734 8.3734 8.6929 8.6929 8.7742 8.7742 9.6600 9.6600 10.0004 10.0004 10.4537 10.4537 10.5654 10.5654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1204 ( 5377 PWs) bands (ev): -1.4039 -1.4039 -0.7474 -0.7474 4.2841 4.2841 5.5534 5.5534 5.6525 5.6525 6.2943 6.2943 6.3690 6.3690 6.6684 6.6684 7.2756 7.2756 8.1751 8.1751 8.2916 8.2916 8.6030 8.6030 8.7201 8.7201 9.7178 9.7178 9.9412 9.9412 10.4558 10.4558 10.6285 10.6285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7698-0.7222 ( 5366 PWs) bands (ev): -0.7034 -0.7034 -0.5131 -0.5131 3.7810 3.7810 4.1090 4.1090 5.5854 5.5854 6.1027 6.1027 6.2947 6.2947 6.6234 6.6234 7.8592 7.8592 8.3682 8.3682 8.6383 8.6383 9.4336 9.4336 9.6818 9.6818 9.8651 9.8651 10.5023 10.5023 10.5757 10.5757 10.7651 10.7652 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 0.0284 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7698-0.3611 ( 5380 PWs) bands (ev): -0.8614 -0.8614 -0.5722 -0.5722 4.2452 4.2452 4.4138 4.4138 5.4321 5.4321 6.0917 6.0917 6.2482 6.2482 6.4954 6.4954 7.8084 7.8084 8.2769 8.2769 8.4482 8.4482 8.9627 8.9627 9.2779 9.2779 9.9007 9.9007 10.3864 10.3864 10.5735 10.5735 10.7345 10.7345 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7698 0.0000 ( 5377 PWs) bands (ev): -0.9930 -0.9930 -0.6400 -0.6400 4.6203 4.6203 4.9983 4.9983 5.5954 5.5954 5.6805 5.6805 6.0360 6.0360 6.3339 6.3339 7.7881 7.7881 8.2393 8.2393 8.2831 8.2831 8.4587 8.4587 9.0880 9.0880 10.2495 10.2495 10.3208 10.3208 10.3600 10.3600 10.7670 10.7670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951 0.2407 ( 5383 PWs) bands (ev): -1.6538 -1.6538 -0.8026 -0.8026 3.9817 3.9817 5.8919 5.8919 6.0598 6.0598 6.5129 6.5129 6.6614 6.6614 6.9281 6.9281 7.3536 7.3536 7.9150 7.9150 8.2401 8.2401 8.3112 8.3112 8.8677 8.8677 9.2625 9.2625 9.4223 9.4223 10.2924 10.2924 10.7720 10.7720 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 0.9999 0.9999 0.0627 0.0627 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951 0.6018 ( 5379 PWs) bands (ev): -1.1820 -1.1820 -0.5996 -0.5996 4.3886 4.3886 5.0653 5.0653 5.3329 5.3329 6.1347 6.1347 6.3050 6.3050 6.4990 6.4990 7.4991 7.4991 8.1968 8.1968 8.3921 8.3921 8.5600 8.5600 8.9453 8.9453 9.9222 9.9222 10.2991 10.2991 10.5711 10.5711 10.8774 10.8774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951 0.9629 ( 5379 PWs) bands (ev): -0.6381 -0.6381 -0.5098 -0.5098 4.4075 4.4075 4.8177 4.8177 5.2895 5.2895 5.8184 5.8184 5.9814 5.9814 6.1266 6.1266 7.9156 7.9156 8.0043 8.0043 8.3502 8.3502 8.6132 8.6132 9.2693 9.2693 9.7017 9.7017 10.5887 10.5887 10.8415 10.8416 11.0264 11.0265 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951 1.3240 ( 5394 PWs) bands (ev): -0.5695 -0.5695 -0.3741 -0.3741 4.5507 4.5507 4.9457 4.9457 5.2093 5.2093 5.7757 5.7757 5.9135 5.9135 6.3615 6.3615 7.5292 7.5292 7.8039 7.8039 8.2363 8.2363 8.6597 8.6597 8.9518 8.9518 9.2612 9.2612 10.8005 10.8005 10.9669 10.9669 11.2930 11.2931 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951-1.2036 ( 5388 PWs) bands (ev): -0.5508 -0.5508 -0.4223 -0.4223 4.4794 4.4794 4.9702 4.9702 5.1610 5.1610 5.8067 5.8067 5.9185 5.9185 6.2744 6.2744 7.6214 7.6214 7.8714 7.8714 8.2698 8.2698 8.8210 8.8210 8.8866 8.8866 9.3225 9.3225 10.7805 10.7805 10.9286 10.9286 11.2721 11.2721 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951-0.8426 ( 5379 PWs) bands (ev): -0.7996 -0.7996 -0.5151 -0.5151 4.4430 4.4430 4.7845 4.7845 5.2991 5.2991 5.8606 5.8606 6.0664 6.0664 6.1665 6.1665 7.9109 7.9109 8.0784 8.0784 8.3828 8.3828 8.5607 8.5607 9.2159 9.2159 10.1636 10.1636 10.4571 10.4571 10.7146 10.7146 10.9007 10.9007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951-0.4815 ( 5374 PWs) bands (ev): -1.3684 -1.3684 -0.6690 -0.6690 4.2525 4.2525 5.3468 5.3468 5.5088 5.5088 6.2610 6.2610 6.4504 6.4504 6.7732 6.7732 7.2788 7.2788 8.1336 8.1336 8.3347 8.3347 8.6471 8.6471 8.7255 8.7255 9.6566 9.6566 9.9914 9.9914 10.5782 10.5782 10.7702 10.7702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1951-0.1204 ( 5389 PWs) bands (ev): -1.7316 -1.7316 -0.8438 -0.8438 3.9004 3.9004 6.0937 6.0937 6.2659 6.2659 6.5750 6.5750 6.6681 6.6681 6.9815 6.9815 7.4341 7.4341 7.8446 7.8446 8.1791 8.1791 8.2053 8.2053 8.9373 8.9373 9.1536 9.1536 9.3838 9.3838 10.1125 10.1125 10.8354 10.8355 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 0.5331 0.5331 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615 0.4815 ( 5375 PWs) bands (ev): -1.4273 -1.4273 -0.7606 -0.7606 4.2733 4.2733 5.6238 5.6238 5.8547 5.8547 6.2184 6.2184 6.3031 6.3031 6.6249 6.6249 7.2671 7.2671 8.1784 8.1784 8.2367 8.2367 8.5727 8.5727 8.7134 8.7134 9.7594 9.7594 9.9407 9.9407 10.4197 10.4197 10.6865 10.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615 0.8426 ( 5382 PWs) bands (ev): -0.8330 -0.8330 -0.5470 -0.5470 4.8034 4.8034 4.9157 4.9157 5.4297 5.4297 5.5565 5.5565 5.9252 5.9252 6.1240 6.1240 7.9274 7.9274 8.0668 8.0668 8.1986 8.1986 8.4819 8.4819 9.1099 9.1099 10.1280 10.1280 10.5881 10.5881 10.6363 10.6363 10.9103 10.9103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615 1.2036 ( 5382 PWs) bands (ev): -0.5531 -0.5531 -0.3897 -0.3897 4.6780 4.6780 4.9458 4.9458 5.4063 5.4063 5.6759 5.6759 5.7834 5.7834 6.2126 6.2126 7.4703 7.4703 7.9408 7.9408 8.0490 8.0490 8.6566 8.6566 8.9592 8.9592 9.3285 9.3285 10.8852 10.8852 11.0610 11.0610 11.3209 11.3211 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 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615 1.5647 ( 5376 PWs) bands (ev): -0.5599 -0.5599 -0.3358 -0.3358 4.6881 4.6881 4.9029 4.9029 5.5465 5.5465 5.6370 5.6370 5.8306 5.8306 6.2443 6.2443 7.3770 7.3770 7.8280 7.8280 8.0150 8.0150 8.7225 8.7225 8.7626 8.7626 9.3549 9.3549 10.9471 10.9471 11.0297 11.0297 11.3957 11.3960 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 0.9047 0.9047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615-0.9629 ( 5373 PWs) bands (ev): -0.6637 -0.6637 -0.5142 -0.5142 4.7341 4.7341 5.0101 5.0101 5.2235 5.2235 5.6476 5.6476 5.8584 5.8584 6.0728 6.0728 7.8150 7.8150 8.1007 8.1007 8.1497 8.1497 8.5274 8.5274 9.1606 9.1606 9.7017 9.7017 10.6794 10.6795 10.9293 10.9294 11.0176 11.0181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615-0.6018 ( 5380 PWs) bands (ev): -1.2346 -1.2346 -0.6745 -0.6745 4.4682 4.4682 5.4087 5.4087 5.5858 5.5858 5.9593 5.9593 6.1184 6.1184 6.4245 6.4245 7.4758 7.4758 8.2262 8.2262 8.3114 8.3114 8.4504 8.4504 8.8857 8.8857 10.0092 10.0092 10.2275 10.2275 10.5817 10.5817 10.7063 10.7063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615-0.2407 ( 5387 PWs) bands (ev): -1.7195 -1.7195 -0.9159 -0.9159 3.9528 3.9528 5.9951 5.9951 6.3253 6.3253 6.5320 6.5320 6.7461 6.7461 7.0206 7.0206 7.4493 7.4493 7.9927 7.9927 8.1115 8.1115 8.2271 8.2271 9.0166 9.0166 9.1349 9.1349 9.4481 9.4481 9.9911 9.9911 10.7171 10.7171 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 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0615 0.1204 ( 5397 PWs) bands (ev): -1.7988 -1.7988 -0.9623 -0.9623 3.8620 3.8620 6.1101 6.1101 6.4302 6.4302 6.6122 6.6122 6.7503 6.7503 7.3173 7.3173 7.7065 7.7065 7.9443 7.9443 8.0665 8.0665 8.1524 8.1524 8.7438 8.7438 9.2054 9.2054 9.3734 9.3734 9.8084 9.8084 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 0.7092 0.7092 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3181 0.7222 ( 5379 PWs) bands (ev): -0.9298 -0.9298 -0.6059 -0.6059 4.4789 4.4789 4.6157 4.6157 5.4095 5.4095 6.0282 6.0282 6.1898 6.1898 6.3841 6.3841 7.7906 7.7906 8.2415 8.2415 8.3588 8.3588 8.7126 8.7126 9.1703 9.1703 10.0390 10.0390 10.3487 10.3487 10.4896 10.4896 10.6904 10.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3181 1.0833 ( 5393 PWs) bands (ev): -0.5571 -0.5571 -0.4759 -0.4759 4.3829 4.3829 4.8284 4.8284 5.2602 5.2602 5.8019 5.8019 5.9367 5.9367 6.3122 6.3122 7.7664 7.7664 7.9708 7.9708 8.2869 8.2869 8.7795 8.7795 9.0827 9.0827 9.3822 9.3822 10.5687 10.5687 10.9465 10.9465 11.1927 11.1927 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 0.5617 0.5617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3181 1.4444 ( 5388 PWs) bands (ev): -0.5626 -0.5626 -0.3774 -0.3774 4.6402 4.6402 4.9359 4.9359 5.3606 5.3606 5.6945 5.6945 5.8114 5.8114 6.2937 6.2937 7.4914 7.4914 7.9484 7.9484 8.0304 8.0304 8.6631 8.6631 8.9726 8.9726 9.2649 9.2649 10.8429 10.8429 11.0423 11.0423 11.3075 11.3077 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3181-0.3611 ( 5377 PWs) bands (ev): -1.4382 -1.4382 -0.8642 -0.8642 4.2755 4.2755 5.4015 5.4015 5.6316 5.6316 6.4356 6.4356 6.6229 6.6229 6.9871 6.9871 7.2862 7.2862 8.2329 8.2329 8.3334 8.3334 8.5637 8.5637 8.9445 8.9445 9.4411 9.4411 9.7289 9.7289 10.2012 10.2012 10.2947 10.2947 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 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3181-0.0000 ( 5391 PWs) bands (ev): -1.6567 -1.6567 -1.0038 -1.0038 4.0726 4.0726 5.8072 5.8072 6.3073 6.3073 6.4982 6.4982 6.7761 6.7761 6.9510 6.9510 7.5039 7.5039 8.1119 8.1119 8.2001 8.2001 8.2991 8.2991 9.1083 9.1083 9.1470 9.1470 9.4692 9.4692 9.9201 9.9201 10.5633 10.5633 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-0.4815 ( 5386 PWs) bands (ev): -0.6144 -0.6144 -0.5254 -0.5254 3.9911 3.9911 4.3885 4.3885 5.4753 5.4753 5.9930 5.9930 6.1479 6.1479 6.4116 6.4116 7.9570 7.9570 8.1723 8.1723 8.5092 8.5092 8.9486 8.9486 9.5000 9.5000 9.7590 9.7590 10.2500 10.2500 10.7629 10.7629 11.0332 11.0339 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-0.1204 ( 5385 PWs) bands (ev): -0.6549 -0.6549 -0.5130 -0.5130 4.6307 4.6307 4.8931 4.8931 5.3022 5.3022 5.6909 5.6909 5.9058 5.9058 6.1032 6.1032 7.8439 7.8439 8.0634 8.0634 8.2215 8.2215 8.5754 8.5754 9.1660 9.1660 9.6828 9.6828 10.6192 10.6192 10.9361 10.9362 10.9968 10.9968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649 0.2407 ( 5376 PWs) bands (ev): -0.6336 -0.6336 -0.5119 -0.5119 4.3887 4.3887 4.7395 4.7395 5.3489 5.3489 5.8122 5.8122 5.9897 5.9897 6.1946 6.1946 7.9203 7.9203 8.0268 8.0268 8.3252 8.3252 8.6829 8.6829 9.2037 9.2037 9.6968 9.6968 10.4719 10.4719 10.9045 10.9045 11.0065 11.0066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649 0.6018 ( 5375 PWs) bands (ev): -0.6628 -0.6628 -0.5407 -0.5407 3.9354 3.9354 4.2707 4.2707 5.5163 5.5163 6.0724 6.0724 6.2134 6.2134 6.4946 6.4946 7.9132 7.9132 8.3001 8.3001 8.4850 8.4850 9.1820 9.1820 9.4955 9.4955 9.8406 9.8406 10.3207 10.3207 10.6624 10.6624 10.8547 10.8551 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-1.9258 ( 5383 PWs) bands (ev): -0.9995 -0.9995 -0.7099 -0.7099 4.3279 4.3279 4.4526 4.4526 5.2978 5.2978 6.2944 6.2944 6.4414 6.4414 6.9044 6.9044 7.5218 7.5218 8.2719 8.2719 8.6650 8.6650 9.1411 9.1411 9.2669 9.2669 9.7051 9.7051 9.9996 9.9996 10.2421 10.2421 10.5169 10.5169 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-1.5647 ( 5388 PWs) bands (ev): -1.2789 -1.2789 -0.9019 -0.9019 4.4747 4.4747 5.1654 5.1654 5.6776 5.6776 6.2674 6.2674 6.4191 6.4191 6.7449 6.7449 7.3686 7.3686 8.2831 8.2831 8.4704 8.4704 8.7933 8.7933 8.9097 8.9097 9.6925 9.6925 9.7993 9.7993 10.1736 10.1736 10.4321 10.4321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-1.2036 ( 5377 PWs) bands (ev): -1.2164 -1.2164 -0.8566 -0.8566 4.4747 4.4747 5.0170 5.0170 5.3795 5.3795 6.3033 6.3033 6.5539 6.5539 6.8344 6.8344 7.3685 7.3685 8.2875 8.2875 8.5456 8.5456 8.8996 8.8996 8.9312 8.9312 9.7061 9.7061 9.7649 9.7649 10.1773 10.1773 10.3396 10.3396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9649-0.8426 ( 5377 PWs) bands (ev): -0.8715 -0.8715 -0.6340 -0.6340 4.1608 4.1608 4.2722 4.2722 5.3999 5.3999 6.2409 6.2409 6.3512 6.3512 6.7551 6.7551 7.6966 7.6966 8.2827 8.2827 8.6197 8.6197 9.2999 9.2999 9.4087 9.4087 9.7734 9.7734 10.1848 10.1848 10.3637 10.3637 10.5622 10.5628 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 0.9982 0.9982 0.1540 0.1540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083-0.2407 ( 5385 PWs) bands (ev): -0.9862 -0.9862 -0.5452 -0.5452 4.4608 4.4608 4.8597 4.8597 5.2752 5.2752 5.9929 5.9929 6.1763 6.1763 6.2848 6.2848 7.7291 7.7291 8.1851 8.1851 8.4158 8.4158 8.5272 8.5272 9.1148 9.1148 10.2110 10.2110 10.4261 10.4261 10.6065 10.6065 10.8573 10.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083 0.1204 ( 5384 PWs) bands (ev): -1.0358 -1.0358 -0.5666 -0.5666 4.6437 4.6437 5.0853 5.0853 5.3494 5.3494 5.8379 5.8379 6.0537 6.0537 6.1946 6.1946 7.6952 7.6952 8.1840 8.1840 8.3127 8.3127 8.4149 8.4149 9.0405 9.0405 10.2820 10.2820 10.3614 10.3614 10.7413 10.7413 10.8360 10.8360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083 0.4815 ( 5378 PWs) bands (ev): -0.8298 -0.8298 -0.4961 -0.4961 3.9675 3.9675 4.4077 4.4077 5.3761 5.3761 6.0873 6.0873 6.3056 6.3056 6.5433 6.5433 7.8176 7.8176 8.2988 8.2988 8.5575 8.5575 8.9213 8.9213 9.4530 9.4530 10.1183 10.1183 10.4939 10.4939 10.6673 10.6678 10.8868 10.8902 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 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083 0.8426 ( 5383 PWs) bands (ev): -0.6896 -0.6896 -0.5577 -0.5577 3.8112 3.8112 4.1584 4.1584 5.5081 5.5081 6.1881 6.1881 6.2949 6.2949 6.6413 6.6413 7.8437 7.8437 8.3815 8.3815 8.5372 8.5372 9.4844 9.4844 9.7014 9.7014 10.0178 10.0179 10.3331 10.3331 10.3688 10.3689 10.6248 10.6249 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083-1.6851 ( 5381 PWs) bands (ev): -0.8307 -0.8307 -0.7085 -0.7085 4.4579 4.4579 4.5117 4.5117 5.3895 5.3895 6.1020 6.1020 6.2622 6.2622 6.4557 6.4557 7.8480 7.8480 8.2230 8.2230 8.4101 8.4101 8.8461 8.8461 9.3883 9.3883 9.7888 9.7888 10.1971 10.1971 10.3074 10.3074 10.6767 10.6771 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 0.4506 0.4506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083-1.3240 ( 5376 PWs) bands (ev): -0.8738 -0.8738 -0.7382 -0.7382 4.5877 4.5877 4.6883 4.6883 5.4705 5.4705 5.9895 5.9895 6.1139 6.1139 6.4396 6.4396 7.8733 7.8733 8.2339 8.2339 8.3743 8.3743 8.5891 8.5891 9.3548 9.3548 9.8445 9.8445 10.1934 10.1934 10.3203 10.3203 10.6964 10.6965 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 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083-0.9629 ( 5384 PWs) bands (ev): -0.7158 -0.7158 -0.6132 -0.6132 3.9730 3.9730 4.2361 4.2361 5.4627 5.4627 6.1868 6.1868 6.3076 6.3076 6.6221 6.6221 7.8348 7.8348 8.3131 8.3131 8.5101 8.5101 9.4914 9.4914 9.5778 9.5778 9.7072 9.7072 10.2346 10.2346 10.3711 10.3711 10.6697 10.6698 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7083-0.6018 ( 5374 PWs) bands (ev): -0.7543 -0.7543 -0.4918 -0.4918 3.8085 3.8085 4.2425 4.2425 5.4589 5.4589 6.1215 6.1215 6.3121 6.3121 6.6028 6.6028 7.8440 7.8440 8.3743 8.3743 8.5574 8.5574 9.1674 9.1674 9.6486 9.6486 10.1026 10.1026 10.5326 10.5326 10.6809 10.6809 10.7345 10.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4517 0.0000 ( 5375 PWs) bands (ev): -1.4719 -1.4719 -0.6999 -0.6999 4.2009 4.2009 5.7798 5.7798 5.9782 5.9782 6.2241 6.2241 6.2969 6.2969 6.4507 6.4507 7.2102 7.2102 8.0633 8.0633 8.2402 8.2402 8.5614 8.5614 8.5746 8.5746 9.7744 9.7744 9.9756 9.9756 10.4925 10.4925 10.9508 10.9508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4517 0.3611 ( 5374 PWs) bands (ev): -1.2706 -1.2706 -0.6065 -0.6065 4.2364 4.2364 5.0676 5.0676 5.3307 5.3307 6.1926 6.1926 6.5129 6.5129 6.8283 6.8283 7.3665 7.3665 8.1609 8.1609 8.4094 8.4094 8.7038 8.7038 8.8569 8.8569 9.6993 9.6993 10.0791 10.0791 10.6614 10.6614 10.9005 10.9005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4517 0.7222 ( 5377 PWs) bands (ev): -0.8356 -0.8356 -0.4903 -0.4903 3.9598 3.9598 4.4426 4.4426 5.3386 5.3386 6.0941 6.0941 6.3123 6.3123 6.5366 6.5366 7.8137 7.8137 8.2965 8.2965 8.5522 8.5522 8.8846 8.8846 9.4513 9.4513 10.2321 10.2321 10.4019 10.4020 10.6776 10.6776 10.9350 10.9358 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4517 1.0833 ( 5394 PWs) bands (ev): -0.5696 -0.5696 -0.5543 -0.5543 4.0963 4.0963 4.5257 4.5257 5.3564 5.3564 6.0050 6.0050 6.1342 6.1342 6.3775 6.3775 7.9071 7.9071 8.0818 8.0818 8.5817 8.5817 8.7894 8.7894 9.2625 9.2625 9.6753 9.6753 10.4987 10.4987 10.5519 10.5519 10.9888 10.9889 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4517-1.4444 ( 5398 PWs) bands (ev): -0.6577 -0.6577 -0.5066 -0.5066 4.4762 4.4762 4.7886 4.7886 5.2015 5.2015 5.8861 5.8861 6.1200 6.1200 6.2743 6.2743 7.9152 7.9152 7.9593 7.9593 8.4218 8.4218 8.7045 8.7045 8.7257 8.7257 9.7580 9.7580 10.3699 10.3699 10.8390 10.8390 10.9124 10.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902 0.4815 ( 5381 PWs) bands (ev): -1.0982 -1.0982 -0.5972 -0.5972 4.2198 4.2198 4.6445 4.6445 5.3133 5.3133 6.2135 6.2135 6.4244 6.4244 6.8305 6.8305 7.5187 7.5187 8.2664 8.2664 8.5126 8.5126 8.9010 8.9010 9.1049 9.1049 9.8091 9.8091 10.2537 10.2537 10.3799 10.3799 10.7152 10.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902 0.8426 ( 5388 PWs) bands (ev): -0.6960 -0.6960 -0.5081 -0.5081 3.9430 3.9430 4.3196 4.3196 5.4942 5.4942 6.0298 6.0298 6.2161 6.2161 6.4640 6.4640 7.9169 7.9169 8.2636 8.2636 8.5421 8.5421 9.0083 9.0083 9.4833 9.4833 10.0276 10.0276 10.3145 10.3145 10.7332 10.7333 10.9247 10.9261 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902 1.2036 ( 5389 PWs) bands (ev): -0.6209 -0.6209 -0.5188 -0.5188 4.3099 4.3099 4.6557 4.6557 5.3277 5.3277 5.9110 5.9110 6.0539 6.0539 6.3096 6.3096 7.9428 7.9428 7.9774 7.9774 8.4277 8.4277 8.7938 8.7938 8.9952 8.9952 9.7197 9.7198 10.3865 10.3865 10.8041 10.8041 11.0288 11.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902 1.5647 ( 5385 PWs) bands (ev): -0.6490 -0.6490 -0.5109 -0.5109 4.4794 4.4794 4.7854 4.7854 5.2516 5.2516 5.8625 5.8625 6.0265 6.0265 6.2434 6.2434 7.8873 7.8873 7.9940 7.9940 8.3663 8.3663 8.6532 8.6532 8.9351 8.9351 9.7310 9.7310 10.4400 10.4400 10.8306 10.8306 10.9921 10.9921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902-0.9629 ( 5386 PWs) bands (ev): -0.6144 -0.6144 -0.5254 -0.5254 3.9911 3.9911 4.3887 4.3887 5.4750 5.4750 5.9930 5.9930 6.1477 6.1477 6.4117 6.4117 7.9574 7.9574 8.1724 8.1724 8.5090 8.5090 8.9468 8.9468 9.4974 9.4974 9.7671 9.7671 10.2474 10.2474 10.7618 10.7619 11.0307 11.0347 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902-0.6018 ( 5385 PWs) bands (ev): -0.9532 -0.9532 -0.5452 -0.5452 4.0990 4.0990 4.4364 4.4364 5.3692 5.3692 6.1450 6.1450 6.3627 6.3627 6.6990 6.6990 7.6835 7.6835 8.2991 8.2991 8.5513 8.5513 8.9758 8.9758 9.3205 9.3205 9.8959 9.8959 10.3771 10.3771 10.5956 10.5956 10.7521 10.7521 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902-0.2407 ( 5365 PWs) bands (ev): -1.3364 -1.3364 -0.7105 -0.7105 4.3013 4.3013 5.2810 5.2810 5.4458 5.4458 6.3154 6.3154 6.4413 6.4413 6.8022 6.8022 7.3040 7.3040 8.1898 8.1898 8.3734 8.3734 8.6929 8.6929 8.7742 8.7742 9.6600 9.6600 10.0004 10.0004 10.4537 10.4537 10.5653 10.5654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3902 0.1204 ( 5377 PWs) bands (ev): -1.4039 -1.4039 -0.7474 -0.7474 4.2841 4.2841 5.5534 5.5534 5.6525 5.6525 6.2943 6.2943 6.3690 6.3690 6.6684 6.6684 7.2756 7.2756 8.1751 8.1751 8.2916 8.2916 8.6030 8.6030 8.7201 8.7201 9.7178 9.7178 9.9412 9.9412 10.4558 10.4558 10.6284 10.6284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1336 0.7222 ( 5379 PWs) bands (ev): -0.9298 -0.9298 -0.6059 -0.6059 4.4789 4.4789 4.6157 4.6157 5.4095 5.4095 6.0282 6.0282 6.1898 6.1898 6.3841 6.3841 7.7906 7.7906 8.2415 8.2415 8.3588 8.3588 8.7126 8.7126 9.1703 9.1703 10.0390 10.0390 10.3487 10.3487 10.4896 10.4896 10.6904 10.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1336 1.0833 ( 5393 PWs) bands (ev): -0.5571 -0.5571 -0.4759 -0.4759 4.3829 4.3829 4.8284 4.8284 5.2602 5.2602 5.8019 5.8019 5.9367 5.9367 6.3122 6.3122 7.7664 7.7664 7.9708 7.9708 8.2869 8.2869 8.7795 8.7795 9.0827 9.0827 9.3822 9.3822 10.5687 10.5687 10.9465 10.9465 11.1927 11.1927 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 0.5617 0.5617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1336 1.4444 ( 5388 PWs) bands (ev): -0.5626 -0.5626 -0.3774 -0.3774 4.6402 4.6402 4.9359 4.9359 5.3606 5.3606 5.6945 5.6945 5.8114 5.8114 6.2937 6.2937 7.4914 7.4914 7.9484 7.9484 8.0304 8.0304 8.6631 8.6631 8.9726 8.9726 9.2649 9.2649 10.8429 10.8429 11.0423 11.0423 11.3074 11.3075 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1336-0.3611 ( 5377 PWs) bands (ev): -1.4382 -1.4382 -0.8642 -0.8642 4.2755 4.2755 5.4015 5.4015 5.6316 5.6316 6.4356 6.4356 6.6229 6.6229 6.9871 6.9871 7.2862 7.2862 8.2329 8.2329 8.3334 8.3334 8.5637 8.5637 8.9445 8.9445 9.4411 9.4411 9.7289 9.7289 10.2012 10.2012 10.2947 10.2947 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 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1336-0.0000 ( 5391 PWs) bands (ev): -1.6567 -1.6567 -1.0038 -1.0038 4.0726 4.0726 5.8072 5.8072 6.3073 6.3073 6.4982 6.4982 6.7761 6.7761 6.9510 6.9510 7.5039 7.5039 8.1119 8.1119 8.2001 8.2001 8.2991 8.2991 9.1083 9.1083 9.1470 9.1470 9.4692 9.4692 9.9201 9.9201 10.5633 10.5633 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 0.9629 ( 5392 PWs) bands (ev): -0.6599 -0.6599 -0.5092 -0.5092 4.5481 4.5481 4.8509 4.8509 5.2089 5.2089 5.8413 5.8413 6.0138 6.0138 6.2155 6.2155 7.8639 7.8639 8.0209 8.0209 8.3047 8.3047 8.5997 8.5997 8.9284 8.9284 9.7550 9.7551 10.4554 10.4554 10.8693 10.8694 10.9517 10.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 1.3240 ( 5384 PWs) bands (ev): -0.5647 -0.5647 -0.3295 -0.3295 4.6704 4.6704 4.8936 4.8936 5.4904 5.4904 5.6658 5.6658 5.8596 5.8596 6.2915 6.2915 7.3913 7.3913 7.8044 7.8044 8.0322 8.0322 8.6550 8.6550 8.8336 8.8336 9.3237 9.3237 10.9358 10.9358 11.0021 11.0021 11.3896 11.3898 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 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 1.6851 ( 5395 PWs) bands (ev): -0.5712 -0.5712 -0.3663 -0.3663 4.6058 4.6058 4.9292 4.9292 5.2919 5.2919 5.7328 5.7328 5.8649 5.8649 6.3534 6.3534 7.5021 7.5021 7.8529 7.8529 8.1280 8.1280 8.6106 8.6106 9.0256 9.0256 9.2239 9.2239 10.8143 10.8143 11.0093 11.0093 11.2992 11.2994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 2.0462 ( 5379 PWs) bands (ev): -0.7812 -0.7812 -0.5950 -0.5950 4.6133 4.6133 4.7565 4.7565 5.3993 5.3993 5.8349 5.8349 6.0214 6.0214 6.2406 6.2406 8.0546 8.0546 8.1297 8.1297 8.1585 8.1585 8.5577 8.5577 9.0432 9.0432 10.1669 10.1669 10.2358 10.2358 10.5659 10.5659 10.8489 10.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230-0.4815 ( 5385 PWs) bands (ev): -1.3007 -1.3007 -0.9180 -0.9180 4.4672 4.4672 5.2158 5.2158 5.9229 5.9229 6.2013 6.2013 6.2643 6.2643 6.7393 6.7393 7.3682 7.3682 8.2596 8.2596 8.4485 8.4485 8.7470 8.7470 8.9236 8.9236 9.6750 9.6750 9.8561 9.8561 10.1700 10.1702 10.4867 10.4873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230-0.1204 ( 5407 PWs) bands (ev): -1.6470 -1.6470 -1.1689 -1.1689 4.1195 4.1195 5.8354 5.8354 6.3559 6.3559 6.5063 6.5063 6.6997 6.6997 7.1610 7.1610 7.8184 7.8184 8.0343 8.0343 8.2678 8.2678 8.3687 8.3687 8.9160 8.9160 9.3560 9.3560 9.4512 9.4512 9.7206 9.7206 10.5113 10.5113 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 0.8974 0.8974 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 0.2407 ( 5407 PWs) bands (ev): -1.5725 -1.5725 -1.1127 -1.1127 4.2064 4.2064 5.6362 5.6362 6.3063 6.3063 6.4628 6.4628 6.7509 6.7509 6.8883 6.8883 7.5581 7.5581 8.1063 8.1063 8.3767 8.3767 8.4512 8.4512 9.1476 9.1476 9.2344 9.2344 9.4597 9.4597 9.8209 9.8209 10.4190 10.4190 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1230 0.6018 ( 5372 PWs) bands (ev): -1.1252 -1.1252 -0.8022 -0.8022 4.5609 4.5609 5.0525 5.0525 5.7077 5.7077 5.9247 5.9247 6.1489 6.1489 6.5790 6.5790 7.5740 7.5740 8.3424 8.3424 8.3660 8.3660 8.5695 8.5695 9.1178 9.1178 9.9196 9.9196 10.1525 10.1525 10.2204 10.2204 10.5804 10.5806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600-0.2407 ( 5388 PWs) bands (ev): -0.5509 -0.5509 -0.4221 -0.4221 4.4790 4.4790 4.9699 4.9699 5.1606 5.1606 5.8063 5.8063 5.9192 5.9192 6.2750 6.2750 7.6237 7.6237 7.8709 7.8709 8.2722 8.2722 8.8288 8.8288 8.8704 8.8704 9.3270 9.3270 10.7825 10.7825 10.9266 10.9266 11.2720 11.2721 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 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600 0.1204 ( 5388 PWs) bands (ev): -0.5458 -0.5458 -0.4044 -0.4044 4.6373 4.6373 4.9644 4.9644 5.3071 5.3071 5.7297 5.7297 5.8542 5.8542 6.1650 6.1650 7.5029 7.5029 7.8746 7.8746 8.1663 8.1663 8.7257 8.7257 8.8874 8.8874 9.3636 9.3636 10.8999 10.8999 11.0112 11.0112 11.3166 11.3167 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 0.8342 0.8342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600 0.4815 ( 5382 PWs) bands (ev): -0.6159 -0.6159 -0.5220 -0.5220 4.2751 4.2751 4.6475 4.6475 5.2968 5.2968 5.9425 5.9425 6.1038 6.1038 6.3394 6.3394 7.9058 7.9058 7.9881 7.9881 8.5259 8.5259 8.7829 8.7829 8.9093 8.9093 9.7395 9.7395 10.4291 10.4291 10.7075 10.7075 11.0330 11.0333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600 0.8426 ( 5379 PWs) bands (ev): -0.9816 -0.9816 -0.8259 -0.8259 4.5388 4.5388 4.6850 4.6850 5.3170 5.3170 6.1988 6.1988 6.4251 6.4251 6.6268 6.6268 7.6076 7.6076 8.2519 8.2519 8.6099 8.6099 8.8266 8.8266 9.3159 9.3159 9.8111 9.8111 9.9872 9.9872 10.1208 10.1208 10.4443 10.4445 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600-1.6851 ( 5403 PWs) bands (ev): -1.3790 -1.3790 -1.1529 -1.1529 4.4297 4.4297 5.2522 5.2522 5.9601 5.9601 6.4084 6.4084 6.7409 6.7409 6.8783 6.8783 7.5601 7.5601 8.3477 8.3477 8.3998 8.3998 8.6232 8.6232 9.1979 9.1979 9.3278 9.3278 9.5544 9.5544 9.7086 9.7086 10.1104 10.1104 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600-1.3240 ( 5404 PWs) bands (ev): -1.4473 -1.4473 -1.2118 -1.2118 4.3492 4.3492 5.4338 5.4338 6.2324 6.2324 6.4180 6.4180 6.7243 6.7243 6.8350 6.8350 7.6231 7.6231 8.1928 8.1928 8.4429 8.4429 8.5987 8.5987 9.1474 9.1474 9.3380 9.3380 9.4850 9.4850 9.6931 9.6931 10.2361 10.2361 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 0.9705 0.9705 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600-0.9629 ( 5381 PWs) bands (ev): -1.1344 -1.1344 -0.9483 -0.9483 4.5859 4.5859 4.8747 4.8747 5.3654 5.3654 6.2857 6.2857 6.6175 6.6175 6.8230 6.8230 7.3906 7.3906 8.2920 8.2920 8.6829 8.6829 8.9319 8.9319 9.0493 9.0493 9.6350 9.6350 9.7124 9.7124 10.0741 10.0741 10.3128 10.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1600-0.6018 ( 5387 PWs) bands (ev): -0.7032 -0.7032 -0.6063 -0.6063 4.3187 4.3187 4.5338 4.5338 5.3896 5.3896 6.0114 6.0114 6.1981 6.1981 6.3346 6.3346 7.9413 7.9413 8.1936 8.1936 8.3300 8.3300 8.8610 8.8610 9.0908 9.0908 9.9366 9.9366 10.3401 10.3401 10.5176 10.5176 10.8194 10.8198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9034-0.0000 ( 5372 PWs) bands (ev): -0.6652 -0.6652 -0.5167 -0.5167 4.8665 4.8665 5.1550 5.1550 5.2358 5.2358 5.4174 5.4174 5.8295 5.8295 5.9786 5.9786 7.8228 7.8228 7.9980 7.9980 8.2176 8.2176 8.4983 8.4983 9.2605 9.2605 9.6486 9.6486 10.8926 10.8926 10.9699 10.9699 11.0004 11.0005 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9034 0.3611 ( 5380 PWs) bands (ev): -0.6201 -0.6201 -0.5092 -0.5092 4.1499 4.1499 4.6323 4.6323 5.3219 5.3219 5.9621 5.9621 6.0831 6.0831 6.2482 6.2482 7.9638 7.9638 8.0345 8.0345 8.5671 8.5671 8.6368 8.6368 9.4028 9.4028 9.7079 9.7079 10.5386 10.5386 10.6163 10.6163 11.0846 11.0853 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 0.2200 0.2200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9034 0.7222 ( 5378 PWs) bands (ev): -0.6908 -0.6908 -0.6385 -0.6385 3.9620 3.9620 4.2428 4.2428 5.4485 5.4485 6.1901 6.1901 6.3287 6.3287 6.6301 6.6301 7.8334 7.8334 8.3011 8.3011 8.5079 8.5079 9.5191 9.5191 9.6374 9.6374 9.7149 9.7149 10.1439 10.1439 10.3363 10.3363 10.6949 10.6950 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9034 1.0833 ( 5379 PWs) bands (ev): -0.9683 -0.9683 -0.9503 -0.9503 4.5545 4.5545 4.6275 4.6275 5.1956 5.1956 6.2853 6.2853 6.6238 6.6238 6.9747 6.9747 7.3926 7.3926 8.2776 8.2776 8.8666 8.8666 8.9789 8.9789 9.2360 9.2360 9.6236 9.6236 9.7153 9.7153 10.0662 10.0662 10.3378 10.3381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9034-1.4444 ( 5362 PWs) bands (ev): -1.1188 -1.1188 -1.1146 -1.1146 4.6541 4.6541 4.9559 4.9559 5.9744 5.9744 6.1938 6.1938 6.2444 6.2444 6.7343 6.7343 7.4082 7.4082 8.2916 8.2916 8.6294 8.6294 8.9175 8.9175 9.0125 9.0125 9.5439 9.5439 9.8414 9.8414 10.0389 10.0389 10.3239 10.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468 0.2407 ( 5385 PWs) bands (ev): -0.9862 -0.9862 -0.5452 -0.5452 4.4608 4.4608 4.8597 4.8597 5.2752 5.2752 5.9929 5.9929 6.1763 6.1763 6.2848 6.2848 7.7291 7.7291 8.1851 8.1851 8.4158 8.4158 8.5272 8.5272 9.1148 9.1148 10.2110 10.2110 10.4261 10.4261 10.6065 10.6065 10.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468 0.6018 ( 5374 PWs) bands (ev): -0.7543 -0.7543 -0.4918 -0.4918 3.8085 3.8085 4.2425 4.2425 5.4589 5.4589 6.1215 6.1215 6.3121 6.3121 6.6028 6.6028 7.8440 7.8440 8.3743 8.3743 8.5574 8.5574 9.1674 9.1674 9.6486 9.6486 10.1026 10.1026 10.5326 10.5327 10.6812 10.6815 10.7348 10.7355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468 0.9629 ( 5384 PWs) bands (ev): -0.7158 -0.7158 -0.6132 -0.6132 3.9730 3.9730 4.2361 4.2361 5.4627 5.4627 6.1868 6.1868 6.3076 6.3076 6.6221 6.6221 7.8348 7.8348 8.3131 8.3131 8.5101 8.5101 9.4914 9.4914 9.5778 9.5778 9.7072 9.7072 10.2346 10.2346 10.3711 10.3711 10.6696 10.6697 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468 1.3240 ( 5376 PWs) bands (ev): -0.8738 -0.8738 -0.7382 -0.7382 4.5877 4.5877 4.6883 4.6883 5.4705 5.4705 5.9895 5.9895 6.1139 6.1139 6.4396 6.4396 7.8733 7.8733 8.2339 8.2339 8.3743 8.3743 8.5891 8.5891 9.3548 9.3548 9.8445 9.8445 10.1934 10.1934 10.3203 10.3203 10.6964 10.6979 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 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468-1.2036 ( 5381 PWs) bands (ev): -0.8307 -0.8307 -0.7085 -0.7085 4.4579 4.4579 4.5117 4.5117 5.3895 5.3895 6.1020 6.1020 6.2622 6.2622 6.4557 6.4557 7.8480 7.8480 8.2230 8.2230 8.4101 8.4101 8.8461 8.8461 9.3883 9.3883 9.7888 9.7888 10.1971 10.1971 10.3074 10.3074 10.6769 10.6772 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 0.4506 0.4506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468-0.8426 ( 5383 PWs) bands (ev): -0.6896 -0.6896 -0.5577 -0.5577 3.8112 3.8112 4.1584 4.1584 5.5081 5.5081 6.1881 6.1881 6.2949 6.2949 6.6413 6.6413 7.8437 7.8437 8.3815 8.3815 8.5372 8.5372 9.4844 9.4844 9.7014 9.7014 10.0178 10.0178 10.3331 10.3331 10.3688 10.3688 10.6249 10.6249 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468-0.4815 ( 5378 PWs) bands (ev): -0.8298 -0.8298 -0.4961 -0.4961 3.9675 3.9675 4.4077 4.4077 5.3761 5.3761 6.0873 6.0873 6.3056 6.3056 6.5433 6.5433 7.8176 7.8176 8.2988 8.2988 8.5575 8.5575 8.9213 8.9213 9.4530 9.4530 10.1183 10.1183 10.4939 10.4939 10.6674 10.6676 10.8878 10.8889 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 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6468-0.1204 ( 5384 PWs) bands (ev): -1.0358 -1.0358 -0.5666 -0.5666 4.6437 4.6437 5.0853 5.0853 5.3494 5.3494 5.8379 5.8379 6.0537 6.0537 6.1946 6.1946 7.6952 7.6952 8.1840 8.1840 8.3127 8.3127 8.4149 8.4149 9.0405 9.0405 10.2820 10.2820 10.3614 10.3614 10.7413 10.7413 10.8359 10.8360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5853-0.7222 ( 5366 PWs) bands (ev): -0.7034 -0.7034 -0.5131 -0.5131 3.7810 3.7810 4.1090 4.1090 5.5854 5.5854 6.1027 6.1027 6.2947 6.2947 6.6234 6.6234 7.8592 7.8592 8.3682 8.3682 8.6383 8.6383 9.4336 9.4336 9.6818 9.6818 9.8651 9.8651 10.5023 10.5023 10.5757 10.5757 10.7651 10.7652 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 0.0284 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5853-0.3611 ( 5380 PWs) bands (ev): -0.8614 -0.8614 -0.5722 -0.5722 4.2452 4.2452 4.4138 4.4138 5.4321 5.4321 6.0917 6.0917 6.2482 6.2482 6.4954 6.4954 7.8084 7.8084 8.2769 8.2769 8.4482 8.4482 8.9627 8.9627 9.2779 9.2779 9.9007 9.9007 10.3864 10.3864 10.5735 10.5735 10.7345 10.7349 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5853 0.0000 ( 5377 PWs) bands (ev): -0.9930 -0.9930 -0.6400 -0.6400 4.6203 4.6203 4.9983 4.9983 5.5954 5.5954 5.6805 5.6805 6.0360 6.0360 6.3339 6.3339 7.7881 7.7881 8.2393 8.2393 8.2831 8.2831 8.4587 8.4587 9.0880 9.0880 10.2495 10.2495 10.3208 10.3208 10.3600 10.3600 10.7670 10.7670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-0.4815 ( 5386 PWs) bands (ev): -0.6144 -0.6144 -0.5254 -0.5254 3.9911 3.9911 4.3885 4.3885 5.4753 5.4753 5.9930 5.9930 6.1479 6.1479 6.4116 6.4116 7.9570 7.9570 8.1723 8.1723 8.5092 8.5092 8.9486 8.9486 9.5000 9.5000 9.7590 9.7590 10.2500 10.2500 10.7629 10.7630 11.0320 11.0335 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-0.1204 ( 5385 PWs) bands (ev): -0.6549 -0.6549 -0.5130 -0.5130 4.6307 4.6307 4.8931 4.8931 5.3022 5.3022 5.6909 5.6909 5.9058 5.9058 6.1032 6.1032 7.8439 7.8439 8.0634 8.0634 8.2215 8.2215 8.5754 8.5754 9.1660 9.1660 9.6828 9.6828 10.6192 10.6192 10.9361 10.9362 10.9968 10.9968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419 0.2407 ( 5376 PWs) bands (ev): -0.6336 -0.6336 -0.5119 -0.5119 4.3887 4.3887 4.7395 4.7395 5.3489 5.3489 5.8122 5.8122 5.9897 5.9897 6.1946 6.1946 7.9203 7.9203 8.0268 8.0268 8.3252 8.3252 8.6829 8.6829 9.2037 9.2037 9.6968 9.6968 10.4719 10.4719 10.9045 10.9045 11.0065 11.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419 0.6018 ( 5375 PWs) bands (ev): -0.6628 -0.6628 -0.5407 -0.5407 3.9354 3.9354 4.2707 4.2707 5.5163 5.5163 6.0724 6.0724 6.2134 6.2134 6.4946 6.4946 7.9132 7.9132 8.3001 8.3001 8.4850 8.4850 9.1820 9.1820 9.4955 9.4955 9.8406 9.8406 10.3207 10.3207 10.6624 10.6624 10.8545 10.8545 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-1.9258 ( 5383 PWs) bands (ev): -0.9995 -0.9995 -0.7099 -0.7099 4.3279 4.3279 4.4526 4.4526 5.2978 5.2978 6.2944 6.2944 6.4414 6.4414 6.9044 6.9044 7.5218 7.5218 8.2719 8.2719 8.6650 8.6650 9.1411 9.1411 9.2669 9.2669 9.7051 9.7051 9.9996 9.9996 10.2421 10.2421 10.5170 10.5171 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-1.5647 ( 5388 PWs) bands (ev): -1.2789 -1.2789 -0.9019 -0.9019 4.4747 4.4747 5.1654 5.1654 5.6776 5.6776 6.2674 6.2674 6.4191 6.4191 6.7449 6.7449 7.3686 7.3686 8.2831 8.2831 8.4704 8.4704 8.7933 8.7933 8.9097 8.9097 9.6925 9.6925 9.7993 9.7993 10.1736 10.1737 10.4320 10.4321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-1.2036 ( 5377 PWs) bands (ev): -1.2164 -1.2164 -0.8566 -0.8566 4.4747 4.4747 5.0170 5.0170 5.3795 5.3795 6.3033 6.3033 6.5539 6.5539 6.8344 6.8344 7.3685 7.3685 8.2875 8.2875 8.5456 8.5456 8.8996 8.8996 8.9312 8.9312 9.7061 9.7061 9.7649 9.7649 10.1773 10.1773 10.3396 10.3396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8419-0.8426 ( 5377 PWs) bands (ev): -0.8715 -0.8715 -0.6340 -0.6340 4.1608 4.1608 4.2722 4.2722 5.3999 5.3999 6.2409 6.2409 6.3512 6.3512 6.7551 6.7551 7.6966 7.6966 8.2827 8.2827 8.6197 8.6197 9.2999 9.2999 9.4087 9.4087 9.7734 9.7734 10.1848 10.1848 10.3636 10.3637 10.5621 10.5623 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 0.9982 0.9982 0.1540 0.1540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985-0.2407 ( 5388 PWs) bands (ev): -0.5509 -0.5509 -0.4221 -0.4221 4.4790 4.4790 4.9699 4.9699 5.1606 5.1606 5.8063 5.8063 5.9192 5.9192 6.2750 6.2750 7.6237 7.6237 7.8709 7.8709 8.2722 8.2722 8.8288 8.8288 8.8704 8.8704 9.3270 9.3270 10.7825 10.7825 10.9266 10.9266 11.2720 11.2720 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 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985 0.1204 ( 5388 PWs) bands (ev): -0.5458 -0.5458 -0.4044 -0.4044 4.6373 4.6373 4.9644 4.9644 5.3071 5.3071 5.7297 5.7297 5.8542 5.8542 6.1650 6.1650 7.5029 7.5029 7.8746 7.8746 8.1663 8.1663 8.7257 8.7257 8.8874 8.8874 9.3636 9.3636 10.8999 10.8999 11.0112 11.0112 11.3165 11.3166 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 0.8342 0.8342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985 0.4815 ( 5382 PWs) bands (ev): -0.6159 -0.6159 -0.5220 -0.5220 4.2751 4.2751 4.6475 4.6475 5.2968 5.2968 5.9425 5.9425 6.1038 6.1038 6.3394 6.3394 7.9058 7.9058 7.9881 7.9881 8.5259 8.5259 8.7829 8.7829 8.9093 8.9093 9.7395 9.7395 10.4291 10.4291 10.7075 10.7075 11.0335 11.0335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985 0.8426 ( 5379 PWs) bands (ev): -0.9816 -0.9816 -0.8259 -0.8259 4.5388 4.5388 4.6850 4.6850 5.3170 5.3170 6.1988 6.1988 6.4251 6.4251 6.6268 6.6268 7.6076 7.6076 8.2519 8.2519 8.6099 8.6099 8.8266 8.8266 9.3159 9.3159 9.8111 9.8111 9.9872 9.9872 10.1208 10.1208 10.4443 10.4444 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985-1.6851 ( 5403 PWs) bands (ev): -1.3790 -1.3790 -1.1529 -1.1529 4.4297 4.4297 5.2522 5.2522 5.9601 5.9601 6.4084 6.4084 6.7409 6.7409 6.8783 6.8783 7.5601 7.5601 8.3477 8.3477 8.3998 8.3998 8.6232 8.6232 9.1979 9.1979 9.3278 9.3278 9.5544 9.5544 9.7086 9.7086 10.1104 10.1104 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985-1.3240 ( 5404 PWs) bands (ev): -1.4473 -1.4473 -1.2118 -1.2118 4.3492 4.3492 5.4338 5.4338 6.2324 6.2324 6.4180 6.4180 6.7243 6.7243 6.8350 6.8350 7.6231 7.6231 8.1928 8.1928 8.4429 8.4429 8.5987 8.5987 9.1474 9.1474 9.3380 9.3380 9.4850 9.4850 9.6931 9.6931 10.2361 10.2361 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 0.9705 0.9705 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985-0.9629 ( 5381 PWs) bands (ev): -1.1344 -1.1344 -0.9483 -0.9483 4.5859 4.5859 4.8747 4.8747 5.3654 5.3654 6.2857 6.2857 6.6175 6.6175 6.8230 6.8230 7.3906 7.3906 8.2920 8.2920 8.6829 8.6829 8.9319 8.9319 9.0493 9.0493 9.6350 9.6350 9.7124 9.7124 10.0741 10.0741 10.3129 10.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0985-0.6018 ( 5387 PWs) bands (ev): -0.7032 -0.7032 -0.6063 -0.6063 4.3187 4.3187 4.5338 4.5338 5.3896 5.3896 6.0114 6.0114 6.1981 6.1981 6.3346 6.3346 7.9413 7.9413 8.1936 8.1936 8.3300 8.3300 8.8610 8.8610 9.0908 9.0908 9.9366 9.9366 10.3401 10.3401 10.5176 10.5176 10.8193 10.8194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1845-1.4444 ( 5404 PWs) bands (ev): -0.5640 -0.5640 -0.3175 -0.3175 4.6875 4.6875 4.8991 4.8991 5.5733 5.5733 5.6037 5.6037 5.8858 5.8858 6.3064 6.3064 7.2830 7.2830 7.6890 7.6890 8.1356 8.1356 8.6112 8.6112 8.7953 8.7953 9.3990 9.3990 10.9612 10.9612 11.0179 11.0179 11.4183 11.4184 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 0.2711 0.2711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1845-1.0833 ( 5404 PWs) bands (ev): -0.6064 -0.6064 -0.4137 -0.4137 4.4905 4.4905 4.9421 4.9421 5.0819 5.0819 5.8316 5.8316 6.0072 6.0072 6.3931 6.3931 7.6965 7.6965 7.8455 7.8455 8.4489 8.4489 8.4745 8.4745 8.9793 8.9793 9.3663 9.3663 10.6041 10.6041 10.9488 10.9488 11.1200 11.1201 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 0.8045 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1845-0.7222 ( 5378 PWs) bands (ev): -0.8493 -0.8493 -0.7902 -0.7902 4.6631 4.6631 4.6898 4.6898 5.5951 5.5951 5.8538 5.8538 6.0800 6.0800 6.4552 6.4552 7.8994 7.8994 8.2618 8.2618 8.3822 8.3822 8.4480 8.4480 9.4620 9.4620 9.7338 9.7338 10.1774 10.1774 10.3485 10.3485 10.6981 10.6983 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1845-0.3611 ( 5374 PWs) bands (ev): -1.2605 -1.2605 -1.2396 -1.2396 4.5057 4.5057 5.1899 5.1899 6.2403 6.2403 6.3262 6.3262 6.4770 6.4770 6.7776 6.7776 7.3901 7.3901 8.1917 8.1917 8.7152 8.7152 8.7814 8.7814 9.2068 9.2068 9.3121 9.3121 9.5307 9.5307 9.7779 9.7779 10.3068 10.3068 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1845-2.8888 ( 5442 PWs) bands (ev): -1.4623 -1.4623 -1.4255 -1.4255 4.2380 4.2380 5.8484 5.8484 6.3256 6.3256 6.3784 6.3784 6.6091 6.6091 7.2668 7.2668 7.9355 7.9355 7.9975 7.9975 8.3576 8.3576 8.4426 8.4426 8.9902 8.9902 9.4676 9.4676 9.5224 9.5224 9.6630 9.6630 10.4527 10.4527 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3856 ev ! total energy = -79.31030040 Ry Harris-Foulkes estimate = -79.31030041 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 31.31364913 Ry hartree contribution = 1.06529490 Ry xc contribution = -50.90923406 Ry ewald contribution = -60.77981265 Ry smearing contrib. (-TS) = -0.00019772 Ry convergence has been achieved in 27 iterations Writing output data file Zr2Sb.save init_run : 14.20s CPU 14.37s WALL ( 1 calls) electrons : 571.02s CPU 585.16s WALL ( 1 calls) Called by init_run: wfcinit : 13.98s CPU 14.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 486.36s CPU 499.90s WALL ( 27 calls) sum_band : 82.86s CPU 83.35s WALL ( 27 calls) v_of_rho : 0.32s CPU 0.32s WALL ( 28 calls) v_h : 0.02s CPU 0.02s WALL ( 28 calls) v_xc : 0.30s CPU 0.30s WALL ( 28 calls) newd : 1.10s CPU 1.12s WALL ( 28 calls) mix_rho : 0.19s CPU 0.19s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.86s WALL ( 7260 calls) cegterg : 471.39s CPU 475.19s WALL ( 3564 calls) Called by sum_band: sum_band:bec : 7.56s CPU 7.59s WALL ( 3564 calls) addusdens : 0.64s CPU 0.64s WALL ( 27 calls) Called by *egterg: h_psi : 396.48s CPU 399.69s WALL ( 16780 calls) s_psi : 6.76s CPU 6.74s WALL ( 16780 calls) g_psi : 0.43s CPU 0.43s WALL ( 13084 calls) cdiaghg : 56.39s CPU 56.88s WALL ( 16648 calls) cegterg:over : 7.02s CPU 7.30s WALL ( 13084 calls) cegterg:upda : 7.19s CPU 7.20s WALL ( 13084 calls) cegterg:last : 3.10s CPU 3.18s WALL ( 4201 calls) cdiaghg:chol : 3.61s CPU 3.54s WALL ( 16648 calls) cdiaghg:inve : 1.30s CPU 1.37s WALL ( 16648 calls) cdiaghg:para : 3.51s CPU 3.58s WALL ( 33296 calls) Called by h_psi: h_psi:vloc : 375.80s CPU 378.82s WALL ( 16780 calls) h_psi:vnl : 20.25s CPU 20.44s WALL ( 16780 calls) add_vuspsi : 9.69s CPU 9.85s WALL ( 16780 calls) General routines calbec : 13.73s CPU 13.74s WALL ( 20344 calls) fft : 0.61s CPU 0.58s WALL ( 852 calls) ffts : 0.09s CPU 0.09s WALL ( 220 calls) fftw : 409.56s CPU 412.72s WALL ( 1671356 calls) interpolate : 0.27s CPU 0.26s WALL ( 220 calls) Parallel routines fft_scatter : 123.48s CPU 125.23s WALL ( 1672428 calls) PWSCF : 9m50.85s CPU 10m11.32s WALL This run was terminated on: 21:22:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=