Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 25 8 762 591 112 Max 31 26 9 765 608 117 Sum 1091 919 305 27467 21525 4085 bravais-lattice index = 14 lattice parameter (alat) = 9.8838 a.u. unit-cell volume = 449.3592 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.883818 celldm(2)= 1.000000 celldm(3)= 0.784086 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.804799 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.804799 0.593548 0.000000 ) a(3) = ( 0.000000 0.000000 0.784086 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.355913 -0.000000 ) b(2) = ( 0.000000 1.684785 -0.000000 ) b(3) = ( 0.000000 0.000000 1.275370 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3920432 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3920432 ) 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= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.2125616), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.4251233), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.6376849), wk = 0.0026042 k( 5) = ( 0.0000000 0.2105981 -0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.2105981 0.2125616), wk = 0.0104167 k( 7) = ( 0.0000000 0.2105981 0.4251233), wk = 0.0104167 k( 8) = ( 0.0000000 0.2105981 -0.6376849), wk = 0.0052083 k( 9) = ( 0.0000000 0.4211962 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.4211962 0.2125616), wk = 0.0104167 k( 11) = ( 0.0000000 0.4211962 0.4251233), wk = 0.0104167 k( 12) = ( 0.0000000 0.4211962 -0.6376849), wk = 0.0052083 k( 13) = ( 0.0000000 0.6317943 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.6317943 0.2125616), wk = 0.0104167 k( 15) = ( 0.0000000 0.6317943 0.4251233), wk = 0.0104167 k( 16) = ( 0.0000000 0.6317943 -0.6376849), wk = 0.0052083 k( 17) = ( 0.0000000 -0.8423924 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.8423924 0.2125616), wk = 0.0052083 k( 19) = ( 0.0000000 -0.8423924 0.4251233), wk = 0.0052083 k( 20) = ( 0.0000000 -0.8423924 -0.6376849), wk = 0.0026042 k( 21) = ( 0.1250000 0.1694891 -0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.1694891 0.2125616), wk = 0.0104167 k( 23) = ( 0.1250000 0.1694891 0.4251233), wk = 0.0104167 k( 24) = ( 0.1250000 0.1694891 -0.6376849), wk = 0.0052083 k( 25) = ( 0.1250000 0.3800872 -0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.3800872 0.2125616), wk = 0.0104167 k( 27) = ( 0.1250000 0.3800872 0.4251233), wk = 0.0104167 k( 28) = ( 0.1250000 0.3800872 -0.6376849), wk = 0.0052083 k( 29) = ( 0.1250000 0.5906853 -0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.5906853 0.2125616), wk = 0.0104167 k( 31) = ( 0.1250000 0.5906853 0.4251233), wk = 0.0104167 k( 32) = ( 0.1250000 0.5906853 -0.6376849), wk = 0.0052083 k( 33) = ( 0.1250000 0.8012834 -0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.8012834 0.2125616), wk = 0.0104167 k( 35) = ( 0.1250000 0.8012834 0.4251233), wk = 0.0104167 k( 36) = ( 0.1250000 0.8012834 -0.6376849), wk = 0.0052083 k( 37) = ( 0.1250000 -0.6729033 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.6729033 0.2125616), wk = 0.0104167 k( 39) = ( 0.1250000 -0.6729033 0.4251233), wk = 0.0104167 k( 40) = ( 0.1250000 -0.6729033 -0.6376849), wk = 0.0052083 k( 41) = ( 0.1250000 -0.4623052 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.4623052 0.2125616), wk = 0.0104167 k( 43) = ( 0.1250000 -0.4623052 0.4251233), wk = 0.0104167 k( 44) = ( 0.1250000 -0.4623052 -0.6376849), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2517071 0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2517071 0.2125616), wk = 0.0104167 k( 47) = ( 0.1250000 -0.2517071 0.4251233), wk = 0.0104167 k( 48) = ( 0.1250000 -0.2517071 -0.6376849), wk = 0.0052083 k( 49) = ( 0.1250000 -0.0411090 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.0411090 0.2125616), wk = 0.0104167 k( 51) = ( 0.1250000 -0.0411090 0.4251233), wk = 0.0104167 k( 52) = ( 0.1250000 -0.0411090 -0.6376849), wk = 0.0052083 k( 53) = ( 0.2500000 0.3389782 -0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.3389782 0.2125616), wk = 0.0104167 k( 55) = ( 0.2500000 0.3389782 0.4251233), wk = 0.0104167 k( 56) = ( 0.2500000 0.3389782 -0.6376849), wk = 0.0052083 k( 57) = ( 0.2500000 0.5495763 -0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.5495763 0.2125616), wk = 0.0104167 k( 59) = ( 0.2500000 0.5495763 0.4251233), wk = 0.0104167 k( 60) = ( 0.2500000 0.5495763 -0.6376849), wk = 0.0052083 k( 61) = ( 0.2500000 0.7601744 -0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.7601744 0.2125616), wk = 0.0104167 k( 63) = ( 0.2500000 0.7601744 0.4251233), wk = 0.0104167 k( 64) = ( 0.2500000 0.7601744 -0.6376849), wk = 0.0052083 k( 65) = ( 0.2500000 0.9707725 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.9707725 0.2125616), wk = 0.0104167 k( 67) = ( 0.2500000 0.9707725 0.4251233), wk = 0.0104167 k( 68) = ( 0.2500000 0.9707725 -0.6376849), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5034142 0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5034142 0.2125616), wk = 0.0104167 k( 71) = ( 0.2500000 -0.5034142 0.4251233), wk = 0.0104167 k( 72) = ( 0.2500000 -0.5034142 -0.6376849), wk = 0.0052083 k( 73) = ( 0.2500000 -0.2928161 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.2928161 0.2125616), wk = 0.0104167 k( 75) = ( 0.2500000 -0.2928161 0.4251233), wk = 0.0104167 k( 76) = ( 0.2500000 -0.2928161 -0.6376849), wk = 0.0052083 k( 77) = ( 0.2500000 -0.0822180 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.0822180 0.2125616), wk = 0.0104167 k( 79) = ( 0.2500000 -0.0822180 0.4251233), wk = 0.0104167 k( 80) = ( 0.2500000 -0.0822180 -0.6376849), wk = 0.0052083 k( 81) = ( 0.2500000 0.1283801 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 0.1283801 0.2125616), wk = 0.0104167 k( 83) = ( 0.2500000 0.1283801 0.4251233), wk = 0.0104167 k( 84) = ( 0.2500000 0.1283801 -0.6376849), wk = 0.0052083 k( 85) = ( 0.3750000 0.5084673 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.5084673 0.2125616), wk = 0.0104167 k( 87) = ( 0.3750000 0.5084673 0.4251233), wk = 0.0104167 k( 88) = ( 0.3750000 0.5084673 -0.6376849), wk = 0.0052083 k( 89) = ( 0.3750000 0.7190654 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.7190654 0.2125616), wk = 0.0104167 k( 91) = ( 0.3750000 0.7190654 0.4251233), wk = 0.0104167 k( 92) = ( 0.3750000 0.7190654 -0.6376849), wk = 0.0052083 k( 93) = ( 0.3750000 0.9296635 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.9296635 0.2125616), wk = 0.0104167 k( 95) = ( 0.3750000 0.9296635 0.4251233), wk = 0.0104167 k( 96) = ( 0.3750000 0.9296635 -0.6376849), wk = 0.0052083 k( 97) = ( 0.3750000 1.1402616 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 1.1402616 0.2125616), wk = 0.0104167 k( 99) = ( 0.3750000 1.1402616 0.4251233), wk = 0.0104167 k( 100) = ( 0.3750000 1.1402616 -0.6376849), wk = 0.0052083 k( 101) = ( 0.3750000 -0.3339251 0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.3339251 0.2125616), wk = 0.0104167 k( 103) = ( 0.3750000 -0.3339251 0.4251233), wk = 0.0104167 k( 104) = ( 0.3750000 -0.3339251 -0.6376849), wk = 0.0052083 k( 105) = ( 0.3750000 -0.1233270 -0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.1233270 0.2125616), wk = 0.0104167 k( 107) = ( 0.3750000 -0.1233270 0.4251233), wk = 0.0104167 k( 108) = ( 0.3750000 -0.1233270 -0.6376849), wk = 0.0052083 k( 109) = ( 0.3750000 0.0872711 -0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 0.0872711 0.2125616), wk = 0.0104167 k( 111) = ( 0.3750000 0.0872711 0.4251233), wk = 0.0104167 k( 112) = ( 0.3750000 0.0872711 -0.6376849), wk = 0.0052083 k( 113) = ( 0.3750000 0.2978692 -0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 0.2978692 0.2125616), wk = 0.0104167 k( 115) = ( 0.3750000 0.2978692 0.4251233), wk = 0.0104167 k( 116) = ( 0.3750000 0.2978692 -0.6376849), wk = 0.0052083 k( 117) = ( -0.5000000 -0.6779564 0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.6779564 0.2125616), wk = 0.0052083 k( 119) = ( -0.5000000 -0.6779564 0.4251233), wk = 0.0052083 k( 120) = ( -0.5000000 -0.6779564 -0.6376849), wk = 0.0026042 k( 121) = ( -0.5000000 -0.4673583 0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 -0.4673583 0.2125616), wk = 0.0104167 k( 123) = ( -0.5000000 -0.4673583 0.4251233), wk = 0.0104167 k( 124) = ( -0.5000000 -0.4673583 -0.6376849), wk = 0.0052083 k( 125) = ( -0.5000000 -0.2567602 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 -0.2567602 0.2125616), wk = 0.0104167 k( 127) = ( -0.5000000 -0.2567602 0.4251233), wk = 0.0104167 k( 128) = ( -0.5000000 -0.2567602 -0.6376849), wk = 0.0052083 k( 129) = ( -0.5000000 -0.0461622 0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 -0.0461622 0.2125616), wk = 0.0104167 k( 131) = ( -0.5000000 -0.0461622 0.4251233), wk = 0.0104167 k( 132) = ( -0.5000000 -0.0461622 -0.6376849), wk = 0.0052083 k( 133) = ( -0.5000000 -1.5203488 0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -1.5203488 0.2125616), wk = 0.0052083 k( 135) = ( -0.5000000 -1.5203488 0.4251233), wk = 0.0052083 k( 136) = ( -0.5000000 -1.5203488 -0.6376849), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0104167 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0104167 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0104167 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0104167 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0104167 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0052083 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 21) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0104167 k( 23) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 24) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0052083 k( 25) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0104167 k( 27) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 28) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0052083 k( 29) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0104167 k( 31) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 32) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0052083 k( 33) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0104167 k( 35) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 36) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0052083 k( 37) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0104167 k( 39) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 40) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0052083 k( 41) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.3750000 0.1666667), wk = 0.0104167 k( 43) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 44) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0104167 k( 47) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 48) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0052083 k( 49) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.1250000 0.1666667), wk = 0.0104167 k( 51) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 52) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0052083 k( 53) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0104167 k( 55) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 56) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0052083 k( 57) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.1250000 0.1666667), wk = 0.0104167 k( 59) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 60) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0052083 k( 61) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0104167 k( 63) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 64) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0052083 k( 65) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0104167 k( 67) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 68) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0104167 k( 71) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 72) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0052083 k( 73) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.3750000 0.1666667), wk = 0.0104167 k( 75) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 76) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0052083 k( 77) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0104167 k( 79) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 80) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0052083 k( 81) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 -0.1250000 0.1666667), wk = 0.0104167 k( 83) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 84) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0052083 k( 85) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 -0.0000000 0.1666667), wk = 0.0104167 k( 87) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0104167 k( 88) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0052083 k( 89) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.1250000 0.1666667), wk = 0.0104167 k( 91) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 92) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0052083 k( 93) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0104167 k( 95) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 96) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0052083 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0104167 k( 99) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 100) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0052083 k( 101) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0104167 k( 103) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 104) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0052083 k( 105) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.3750000 0.1666667), wk = 0.0104167 k( 107) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 108) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0052083 k( 109) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 -0.2500000 0.1666667), wk = 0.0104167 k( 111) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 112) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0052083 k( 113) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 -0.1250000 0.1666667), wk = 0.0104167 k( 115) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 116) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0052083 k( 117) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0052083 k( 119) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0052083 k( 120) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0026042 k( 121) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 0.1250000 0.1666667), wk = 0.0104167 k( 123) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0104167 k( 124) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 125) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0104167 k( 127) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0104167 k( 128) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 129) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 0.3750000 0.1666667), wk = 0.0104167 k( 131) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0104167 k( 132) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 133) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 135) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 136) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 27467 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 21525 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 166, 36) NL pseudopotentials 0.13 Mb ( 83, 100) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 765) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 166, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 100, 2, 36) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 27.99517, renormalised to 28.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 32.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.5 secs total energy = -219.82329791 Ry Harris-Foulkes estimate = -221.00045804 Ry estimated scf accuracy < 1.37310545 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 8.6 total cpu time spent up to now is 27.0 secs total energy = -215.17452605 Ry Harris-Foulkes estimate = -227.76209082 Ry estimated scf accuracy < 89.56561146 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 4.7 total cpu time spent up to now is 39.2 secs total energy = -220.86008081 Ry Harris-Foulkes estimate = -220.86892377 Ry estimated scf accuracy < 0.18731727 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 1.5 total cpu time spent up to now is 44.8 secs total energy = -220.82298943 Ry Harris-Foulkes estimate = -220.86502064 Ry estimated scf accuracy < 0.15913605 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 1.7 total cpu time spent up to now is 50.5 secs total energy = -220.83977263 Ry Harris-Foulkes estimate = -220.83983440 Ry estimated scf accuracy < 0.00061398 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.19E-06, avg # of iterations = 5.6 total cpu time spent up to now is 64.7 secs total energy = -220.84388973 Ry Harris-Foulkes estimate = -220.84394478 Ry estimated scf accuracy < 0.00121626 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 2.1 total cpu time spent up to now is 71.6 secs total energy = -220.84376535 Ry Harris-Foulkes estimate = -220.84398109 Ry estimated scf accuracy < 0.00069990 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.4 total cpu time spent up to now is 77.2 secs total energy = -220.84380210 Ry Harris-Foulkes estimate = -220.84382670 Ry estimated scf accuracy < 0.00004516 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 4.2 total cpu time spent up to now is 88.0 secs total energy = -220.84383455 Ry Harris-Foulkes estimate = -220.84385641 Ry estimated scf accuracy < 0.00021380 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 93.4 secs total energy = -220.84382631 Ry Harris-Foulkes estimate = -220.84383782 Ry estimated scf accuracy < 0.00007511 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.1 total cpu time spent up to now is 98.7 secs total energy = -220.84382797 Ry Harris-Foulkes estimate = -220.84382970 Ry estimated scf accuracy < 0.00001082 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 4.1 total cpu time spent up to now is 107.6 secs total energy = -220.84383221 Ry Harris-Foulkes estimate = -220.84383239 Ry estimated scf accuracy < 0.00000175 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 1.8 total cpu time spent up to now is 113.5 secs total energy = -220.84383201 Ry Harris-Foulkes estimate = -220.84383229 Ry estimated scf accuracy < 0.00000126 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.7 total cpu time spent up to now is 119.2 secs total energy = -220.84383212 Ry Harris-Foulkes estimate = -220.84383213 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 5.3 total cpu time spent up to now is 131.5 secs total energy = -220.84383215 Ry Harris-Foulkes estimate = -220.84383218 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 3.8 total cpu time spent up to now is 140.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2667 PWs) bands (ev): 3.2021 3.2021 6.2948 6.2948 6.7369 6.7369 7.0151 7.0151 7.0565 7.0565 7.7066 7.7066 8.2806 8.2806 8.2905 8.2905 8.4421 8.4421 8.6466 8.6466 8.7532 8.7532 8.9417 8.9417 10.3470 10.3470 10.8078 10.8078 10.9214 10.9214 11.4447 11.4447 12.6280 12.6280 12.8232 12.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2126 ( 2651 PWs) bands (ev): 3.5188 3.5188 6.3300 6.3300 6.6651 6.6651 7.1810 7.1810 7.4312 7.4312 7.8047 7.8047 8.1224 8.1224 8.2467 8.2467 8.5600 8.5600 8.6670 8.6670 8.6748 8.6748 8.7445 8.7445 10.3289 10.3289 10.5991 10.5991 10.8733 10.8733 11.2487 11.2487 12.1098 12.1098 12.5476 12.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4251 ( 2674 PWs) bands (ev): 4.4004 4.4004 6.2853 6.2853 6.7254 6.7254 7.3554 7.3554 7.7659 7.7659 7.9429 7.9429 8.0628 8.0628 8.1233 8.1233 8.5383 8.5383 8.6581 8.6581 8.8658 8.8658 8.9340 8.9340 9.2446 9.2446 10.5989 10.5989 10.8482 10.8482 10.9614 10.9614 11.4143 11.4143 12.1074 12.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6377 ( 2694 PWs) bands (ev): 5.5693 5.5693 5.5693 5.5693 6.9671 6.9671 6.9671 6.9671 7.9061 7.9061 7.9061 7.9061 8.1767 8.1767 8.1767 8.1767 8.6297 8.6297 8.6297 8.6297 8.7776 8.7776 8.7776 8.7776 9.8219 9.8219 9.8219 9.8219 10.9578 10.9578 10.9578 10.9578 11.4908 11.4908 11.4908 11.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.0000 ( 2671 PWs) bands (ev): 3.5104 3.5104 6.5016 6.5016 6.9129 6.9129 7.0323 7.0323 7.1437 7.1437 7.7522 7.7522 8.1772 8.1772 8.2562 8.2562 8.4256 8.4256 8.6569 8.6569 8.7138 8.7138 8.9030 8.9030 9.9719 9.9719 10.7231 10.7231 10.9888 10.9888 11.5230 11.5230 11.8606 11.8606 12.6246 12.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2106 0.2126 ( 2666 PWs) bands (ev): 3.8101 3.8101 6.5339 6.5339 6.8398 6.8398 7.2659 7.2659 7.3921 7.3921 7.8271 7.8271 8.0304 8.0304 8.2236 8.2236 8.5130 8.5130 8.6322 8.6322 8.7000 8.7000 8.7694 8.7694 10.1183 10.1183 10.4077 10.4077 10.7995 10.7995 11.3452 11.3452 11.7110 11.7110 12.1777 12.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4294 0.4294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2106 0.4251 ( 2670 PWs) bands (ev): 4.6418 4.6418 6.4445 6.4445 6.9223 6.9223 7.4662 7.4662 7.6670 7.6670 7.8971 7.8971 7.9900 7.9900 8.1268 8.1268 8.5111 8.5111 8.5904 8.5904 8.8032 8.8032 8.9567 8.9567 9.3591 9.3591 10.4218 10.4218 10.6979 10.6979 11.0130 11.0130 11.3309 11.3309 11.6265 11.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2100 0.2100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2106-0.6377 ( 2680 PWs) bands (ev): 5.7414 5.7414 5.7479 5.7479 7.0929 7.0929 7.1003 7.1003 7.8908 7.8908 7.9045 7.9045 8.0853 8.0853 8.1297 8.1297 8.5837 8.5837 8.6383 8.6383 8.7165 8.7165 8.7763 8.7763 9.8274 9.8274 9.8455 9.8455 10.8212 10.8212 10.8362 10.8362 11.3830 11.3830 11.3882 11.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4212-0.0000 ( 2685 PWs) bands (ev): 4.3643 4.3643 6.9730 6.9730 7.1064 7.1064 7.2040 7.2040 7.3068 7.3068 7.8309 7.8309 7.9094 7.9094 8.1704 8.1704 8.3327 8.3327 8.6545 8.6545 8.7684 8.7684 8.8210 8.8210 9.5727 9.5727 10.3519 10.3519 10.5613 10.5613 11.3634 11.3634 11.8681 11.8681 12.3777 12.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4212 0.2126 ( 2679 PWs) bands (ev): 4.6009 4.6009 7.0216 7.0216 7.1332 7.1332 7.3080 7.3080 7.4359 7.4359 7.7705 7.7705 7.8822 7.8822 8.1742 8.1742 8.3813 8.3813 8.5741 8.5741 8.7219 8.7219 8.8730 8.8730 9.6611 9.6611 10.2238 10.2238 10.5049 10.5049 11.2062 11.2062 11.6958 11.6958 11.8713 11.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4212 0.4251 ( 2688 PWs) bands (ev): 5.2425 5.2425 6.7615 6.7615 7.2732 7.2732 7.4123 7.4123 7.6719 7.6719 7.7740 7.7740 8.0167 8.0167 8.2244 8.2244 8.3559 8.3559 8.4403 8.4403 8.6647 8.6647 8.9171 8.9171 9.6525 9.6525 10.2184 10.2184 10.5662 10.5662 10.8633 10.8633 11.2819 11.2819 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4212-0.6377 ( 2692 PWs) bands (ev): 6.0776 6.0776 6.0881 6.0881 7.3211 7.3211 7.3349 7.3349 7.8164 7.8164 7.8388 7.8388 8.1633 8.1633 8.2198 8.2198 8.4296 8.4296 8.4723 8.4723 8.6409 8.6409 8.6778 8.6778 9.9204 9.9204 9.9326 9.9326 10.8515 10.8515 10.8818 10.8818 11.1455 11.1455 11.1649 11.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6318-0.0000 ( 2697 PWs) bands (ev): 5.5023 5.5023 6.9330 6.9330 7.2755 7.2755 7.3324 7.3324 7.6009 7.6009 7.6298 7.6298 7.8649 7.8649 8.0484 8.0484 8.4885 8.4885 8.6701 8.6701 8.8584 8.8584 8.9813 8.9813 9.4093 9.4093 9.5675 9.5675 10.2971 10.2971 11.3839 11.3839 11.6048 11.6048 12.4417 12.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6318 0.2126 ( 2687 PWs) bands (ev): 5.5916 5.5916 6.9102 6.9102 7.2256 7.2256 7.5049 7.5049 7.5474 7.5474 7.8123 7.8123 7.8911 7.8911 8.1964 8.1964 8.4072 8.4072 8.6242 8.6242 8.7168 8.7168 8.8424 8.8424 9.3831 9.3831 9.9223 9.9223 10.3099 10.3099 11.0256 11.0256 11.5019 11.5019 12.0710 12.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6318 0.4251 ( 2688 PWs) bands (ev): 5.8379 5.8379 6.8236 6.8236 7.0594 7.0594 7.4163 7.4163 7.6605 7.6605 7.8999 7.8999 8.2070 8.2070 8.2700 8.2700 8.3898 8.3898 8.6110 8.6110 8.7037 8.7037 8.9652 8.9652 9.5865 9.5865 10.1843 10.1843 10.2195 10.2195 10.8057 10.8057 11.3443 11.3443 11.6188 11.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6318-0.6377 ( 2676 PWs) bands (ev): 6.2564 6.2564 6.2619 6.2619 7.2227 7.2227 7.2236 7.2236 7.9703 7.9703 7.9801 7.9801 8.1443 8.1443 8.1813 8.1813 8.6015 8.6015 8.6339 8.6339 8.7063 8.7063 8.7517 8.7517 10.0942 10.0942 10.1096 10.1096 10.6692 10.6692 10.6958 10.6958 11.1900 11.1900 11.2279 11.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8424 0.0000 ( 2708 PWs) bands (ev): 6.1620 6.1620 6.8178 6.8178 7.3806 7.3806 7.4355 7.4355 7.4574 7.4574 7.6950 7.6950 7.7751 7.7751 8.0049 8.0049 8.6217 8.6217 8.6659 8.6659 9.0229 9.0229 9.0552 9.0552 9.1098 9.1098 9.5660 9.5660 10.4844 10.4844 10.7324 10.7324 11.3117 11.3117 12.3921 12.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8424 0.2126 ( 2688 PWs) bands (ev): 6.0864 6.0864 6.8847 6.8847 7.1266 7.1266 7.3962 7.3962 7.6223 7.6223 7.8981 7.8981 7.9318 7.9318 8.1810 8.1810 8.4167 8.4167 8.7211 8.7211 8.9709 8.9709 9.1321 9.1321 9.1484 9.1484 9.5824 9.5824 10.0617 10.0617 11.0487 11.0487 11.2804 11.2804 12.0249 12.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8424 0.4251 ( 2684 PWs) bands (ev): 6.0640 6.0640 6.7183 6.7183 7.0391 7.0391 7.2763 7.2763 7.6215 7.6215 8.0356 8.0356 8.1652 8.1652 8.2966 8.2966 8.4002 8.4002 8.8530 8.8530 9.1289 9.1289 9.2536 9.2536 9.6043 9.6043 9.6508 9.6508 9.9417 9.9417 11.0153 11.0153 11.1453 11.1453 11.6477 11.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8424-0.6377 ( 2688 PWs) bands (ev): 6.2902 6.2902 6.2902 6.2902 7.1050 7.1050 7.1050 7.1050 7.9818 7.9818 7.9818 7.9818 8.1153 8.1153 8.1153 8.1153 8.7232 8.7232 8.7232 8.7232 9.0906 9.0906 9.0906 9.0906 10.1712 10.1712 10.1712 10.1712 10.5045 10.5045 10.5045 10.5045 11.1335 11.1335 11.1335 11.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1695-0.0000 ( 2671 PWs) bands (ev): 3.5104 3.5104 6.5016 6.5016 6.9129 6.9129 7.0323 7.0323 7.1437 7.1437 7.7522 7.7522 8.1772 8.1772 8.2562 8.2562 8.4256 8.4256 8.6569 8.6569 8.7138 8.7138 8.9030 8.9030 9.9719 9.9719 10.7231 10.7231 10.9888 10.9888 11.5230 11.5230 11.8606 11.8606 12.6246 12.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1695 0.2126 ( 2666 PWs) bands (ev): 3.8101 3.8101 6.5339 6.5339 6.8398 6.8398 7.2659 7.2659 7.3921 7.3921 7.8271 7.8271 8.0304 8.0304 8.2236 8.2236 8.5130 8.5130 8.6322 8.6322 8.7000 8.7000 8.7694 8.7694 10.1183 10.1183 10.4077 10.4077 10.7995 10.7995 11.3452 11.3452 11.7110 11.7110 12.1777 12.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4294 0.4294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1695 0.4251 ( 2670 PWs) bands (ev): 4.6418 4.6418 6.4445 6.4445 6.9223 6.9223 7.4662 7.4662 7.6670 7.6670 7.8971 7.8971 7.9900 7.9900 8.1268 8.1268 8.5111 8.5111 8.5904 8.5904 8.8032 8.8032 8.9567 8.9567 9.3591 9.3591 10.4218 10.4218 10.6979 10.6979 11.0130 11.0130 11.3309 11.3309 11.6265 11.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2100 0.2100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1695-0.6377 ( 2680 PWs) bands (ev): 5.7414 5.7414 5.7479 5.7479 7.0929 7.0929 7.1003 7.1003 7.8908 7.8908 7.9045 7.9045 8.0853 8.0853 8.1297 8.1297 8.5837 8.5837 8.6383 8.6383 8.7165 8.7165 8.7763 8.7763 9.8274 9.8274 9.8455 9.8455 10.8212 10.8212 10.8362 10.8362 11.3830 11.3830 11.3882 11.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3801-0.0000 ( 2675 PWs) bands (ev): 4.2648 4.2648 7.0166 7.0166 7.0739 7.0739 7.2701 7.2701 7.2911 7.2911 7.8469 7.8469 7.9612 7.9612 8.1696 8.1696 8.4468 8.4468 8.5702 8.5702 8.7676 8.7676 8.8212 8.8212 9.4128 9.4128 10.4931 10.4931 10.5279 10.5279 11.3516 11.3516 11.8665 11.8665 12.1520 12.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3801 0.2126 ( 2675 PWs) bands (ev): 4.5054 4.5054 7.0348 7.0348 7.1378 7.1378 7.3689 7.3689 7.4088 7.4088 7.7959 7.7959 7.8813 7.8813 8.2315 8.2315 8.4186 8.4186 8.5034 8.5034 8.7375 8.7375 8.8861 8.8861 9.6438 9.6438 10.1974 10.1974 10.4326 10.4326 11.3422 11.3422 11.6332 11.6332 11.7647 11.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1072 0.1072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3801 0.4251 ( 2684 PWs) bands (ev): 5.1584 5.1584 6.7174 6.7174 7.3329 7.3329 7.4779 7.4779 7.6579 7.6579 7.7173 7.7173 8.0560 8.0560 8.2567 8.2567 8.3780 8.3780 8.4065 8.4065 8.6735 8.6735 8.8950 8.8950 9.8945 9.8945 10.0776 10.0776 10.4388 10.4388 10.9528 10.9528 11.1913 11.1913 11.3659 11.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0709 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3801-0.6377 ( 2688 PWs) bands (ev): 6.0099 6.0099 6.0183 6.0183 7.3891 7.3891 7.4106 7.4106 7.7705 7.7705 7.7987 7.7987 8.2050 8.2050 8.2568 8.2568 8.3846 8.3846 8.4591 8.4591 8.6422 8.6422 8.7080 8.7080 10.0560 10.0560 10.0658 10.0658 10.6858 10.6858 10.7178 10.7178 11.1097 11.1097 11.1367 11.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5907-0.0000 ( 2701 PWs) bands (ev): 5.3831 5.3831 7.0884 7.0884 7.2176 7.2176 7.2867 7.2867 7.6309 7.6309 7.6713 7.6713 7.8745 7.8745 8.0563 8.0563 8.5641 8.5641 8.6703 8.6703 8.7815 8.7815 8.9528 8.9528 9.2272 9.2272 9.5433 9.5433 10.2676 10.2676 11.5390 11.5390 11.8175 11.8175 11.9687 11.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5907 0.2126 ( 2681 PWs) bands (ev): 5.4735 5.4735 7.1086 7.1086 7.1696 7.1696 7.4519 7.4519 7.6399 7.6399 7.7052 7.7052 7.9374 7.9374 8.1926 8.1926 8.3754 8.3754 8.6386 8.6386 8.7402 8.7402 8.8312 8.8312 9.2402 9.2402 9.7455 9.7455 10.4794 10.4794 11.0501 11.0501 11.7257 11.7257 11.9308 11.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5907 0.4251 ( 2689 PWs) bands (ev): 5.7235 5.7235 6.7968 6.7968 7.2677 7.2677 7.5203 7.5203 7.6847 7.6847 7.7394 7.7394 8.1359 8.1359 8.2448 8.2448 8.4150 8.4150 8.6371 8.6371 8.6748 8.6748 8.9195 8.9195 9.5089 9.5089 9.9495 9.9495 10.5740 10.5740 10.7253 10.7253 11.4720 11.4720 11.5794 11.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5907-0.6377 ( 2690 PWs) bands (ev): 6.1589 6.1589 6.1614 6.1614 7.4597 7.4597 7.4747 7.4747 7.9033 7.9033 7.9108 7.9108 8.0767 8.0767 8.1219 8.1219 8.5089 8.5089 8.5899 8.5899 8.7022 8.7022 8.7743 8.7743 9.9649 9.9649 9.9911 9.9911 10.8109 10.8109 10.8507 10.8507 11.1794 11.1794 11.2380 11.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.8013-0.0000 ( 2696 PWs) bands (ev): 6.1536 6.1536 6.8886 6.8886 7.2625 7.2625 7.4408 7.4408 7.4921 7.4921 7.6986 7.6986 7.7904 7.7904 7.9862 7.9862 8.6256 8.6256 8.7266 8.7266 8.9833 8.9833 9.0500 9.0500 9.1455 9.1455 9.4967 9.4967 10.2410 10.2410 10.9848 10.9848 11.3960 11.3960 12.6261 12.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.8013 0.2126 ( 2686 PWs) bands (ev): 6.0715 6.0715 6.9299 6.9299 7.1340 7.1340 7.4495 7.4495 7.6024 7.6024 7.7845 7.7845 7.9902 7.9902 8.1819 8.1819 8.4033 8.4033 8.6671 8.6671 8.9092 8.9092 9.1384 9.1384 9.2062 9.2062 9.5206 9.5206 10.2101 10.2101 10.8582 10.8582 11.4677 11.4677 12.1958 12.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.8013 0.4251 ( 2688 PWs) bands (ev): 6.0349 6.0349 6.6954 6.6954 7.1332 7.1332 7.3605 7.3605 7.6244 7.6244 7.9171 7.9171 8.2083 8.2083 8.2754 8.2754 8.4184 8.4184 8.8369 8.8369 9.1030 9.1030 9.1546 9.1546 9.2918 9.2918 9.7976 9.7976 10.2266 10.2266 10.9221 10.9221 11.2361 11.2361 11.7362 11.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.8013-0.6377 ( 2692 PWs) bands (ev): 6.2532 6.2532 6.2558 6.2558 7.1934 7.1934 7.2101 7.2101 7.9279 7.9279 7.9626 7.9626 8.1410 8.1410 8.1763 8.1763 8.6301 8.6301 8.6566 8.6566 9.0887 9.0887 9.1099 9.1099 9.8942 9.8942 9.9197 9.9197 10.7529 10.7529 10.7653 10.7653 11.1818 11.1818 11.2339 11.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6729 0.0000 ( 2687 PWs) bands (ev): 5.6910 5.6910 6.8086 6.8086 7.3632 7.3632 7.3801 7.3801 7.4851 7.4851 7.5663 7.5663 7.8551 7.8551 8.0192 8.0192 8.4907 8.4907 8.6737 8.6737 8.8717 8.8717 9.0826 9.0826 9.2062 9.2062 9.9718 9.9718 10.3073 10.3073 11.2749 11.2749 11.4555 11.4555 12.4618 12.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6729 0.2126 ( 2689 PWs) bands (ev): 5.7782 5.7782 6.7575 6.7575 7.3226 7.3226 7.4299 7.4299 7.5242 7.5242 7.7163 7.7163 8.0078 8.0078 8.1848 8.1848 8.4530 8.4530 8.5751 8.5751 8.6627 8.6627 8.8566 8.8566 9.5305 9.5305 10.0394 10.0394 10.2522 10.2522 11.1229 11.1229 11.2535 11.2535 12.1728 12.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6729 0.4251 ( 2687 PWs) bands (ev): 6.0123 6.0123 6.6974 6.6974 7.1531 7.1531 7.2553 7.2553 7.6446 7.6446 8.0114 8.0114 8.1492 8.1492 8.2767 8.2767 8.5105 8.5105 8.5653 8.5653 8.7041 8.7041 8.9405 8.9405 9.5816 9.5816 9.9748 9.9748 10.5000 10.5000 10.8914 10.8914 11.2097 11.2097 11.7061 11.7061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.6729-0.6377 ( 2680 PWs) bands (ev): 6.3780 6.3780 6.3858 6.3858 7.0660 7.0660 7.0836 7.0836 7.9577 7.9577 7.9771 7.9771 8.1959 8.1959 8.2350 8.2350 8.5937 8.5937 8.6252 8.6252 8.7931 8.7931 8.8010 8.8010 9.9548 9.9548 9.9684 9.9684 10.7121 10.7121 10.7346 10.7346 11.3321 11.3321 11.3494 11.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4623 0.0000 ( 2685 PWs) bands (ev): 4.6441 4.6441 6.7540 6.7540 7.1950 7.1950 7.2355 7.2355 7.2512 7.2512 7.7505 7.7505 7.8288 7.8288 8.1526 8.1526 8.1935 8.1935 8.7309 8.7309 8.7806 8.7806 8.8521 8.8521 9.8952 9.8952 10.0165 10.0165 10.6583 10.6583 11.4945 11.4945 11.8608 11.8608 12.6430 12.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4623 0.2126 ( 2686 PWs) bands (ev): 4.8696 4.8696 6.8310 6.8310 7.2125 7.2125 7.3339 7.3339 7.3785 7.3785 7.6898 7.6898 7.9019 7.9019 8.0961 8.0961 8.3248 8.3248 8.6016 8.6016 8.7201 8.7201 8.8512 8.8512 9.6247 9.6247 10.2864 10.2864 10.6397 10.6397 11.1280 11.1280 11.7382 11.7382 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4623 0.4251 ( 2686 PWs) bands (ev): 5.4778 5.4778 6.8385 6.8385 7.1433 7.1433 7.3435 7.3435 7.6584 7.6584 7.8373 7.8373 7.9809 7.9809 8.1695 8.1695 8.3139 8.3139 8.4882 8.4882 8.6502 8.6502 8.9401 8.9401 9.3536 9.3536 10.0670 10.0670 10.7367 10.7367 11.0696 11.0696 11.4344 11.4344 11.6868 11.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4623-0.6377 ( 2686 PWs) bands (ev): 6.2606 6.2606 6.2769 6.2769 7.1873 7.1873 7.1900 7.1900 7.8850 7.8850 7.9035 7.9035 8.0937 8.0937 8.1528 8.1528 8.4517 8.4517 8.4782 8.4782 8.6516 8.6516 8.6859 8.6859 9.6126 9.6126 9.6229 9.6229 11.0568 11.0568 11.0714 11.0714 11.4281 11.4281 11.4431 11.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2517 0.0000 ( 2676 PWs) bands (ev): 3.7363 3.7363 6.4866 6.4866 6.8134 6.8134 7.0863 7.0863 7.1348 7.1348 7.7192 7.7192 8.0651 8.0651 8.2504 8.2504 8.2869 8.2869 8.6807 8.6807 8.7524 8.7524 8.8555 8.8555 9.9902 9.9902 10.7405 10.7405 10.8754 10.8754 11.6460 11.6460 11.6890 11.6890 12.7295 12.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2517 0.2126 ( 2679 PWs) bands (ev): 4.0272 4.0272 6.5493 6.5493 6.8903 6.8903 7.1855 7.1855 7.3291 7.3291 7.8048 7.8048 7.9716 7.9716 8.1102 8.1102 8.4962 8.4962 8.6231 8.6231 8.6889 8.6889 8.7626 8.7626 9.8785 9.8785 10.5893 10.5893 10.7333 10.7333 11.3468 11.3468 11.9685 11.9685 12.2480 12.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2517 0.4251 ( 2673 PWs) bands (ev): 4.8311 4.8311 6.5487 6.5487 6.9804 6.9804 7.3768 7.3768 7.5613 7.5613 7.8948 7.8948 7.9837 7.9837 8.0687 8.0687 8.4579 8.4579 8.5807 8.5807 8.7062 8.7062 8.9940 8.9940 9.1147 9.1147 10.2966 10.2966 10.8434 10.8434 11.1726 11.1726 11.4554 11.4554 11.8434 11.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2517-0.6377 ( 2678 PWs) bands (ev): 5.8880 5.8880 5.8973 5.8973 7.1047 7.1047 7.1153 7.1153 7.8445 7.8445 7.8626 7.8626 8.0429 8.0429 8.0773 8.0773 8.5644 8.5644 8.5879 8.5879 8.6853 8.6853 8.7032 8.7032 9.6258 9.6258 9.6359 9.6359 11.0077 11.0077 11.0311 11.0311 11.5634 11.5634 11.5665 11.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0411-0.0000 ( 2667 PWs) bands (ev): 3.3210 3.3210 6.3205 6.3205 6.6645 6.6645 7.0195 7.0195 7.0759 7.0759 7.6849 7.6849 8.2230 8.2230 8.3006 8.3006 8.3755 8.3755 8.6714 8.6714 8.7561 8.7561 8.9076 8.9076 10.2315 10.2315 10.7840 10.7840 10.9293 10.9293 11.5192 11.5192 12.5714 12.5714 12.6461 12.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0411 0.2126 ( 2667 PWs) bands (ev): 3.6331 3.6331 6.3612 6.3612 6.6779 6.6779 7.1354 7.1354 7.4006 7.4006 7.7895 7.7895 8.0854 8.0854 8.1985 8.1985 8.5575 8.5575 8.6420 8.6420 8.6863 8.6863 8.7428 8.7428 10.0956 10.0956 10.6743 10.6743 10.8426 10.8426 11.2874 11.2874 12.2048 12.2048 12.6361 12.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0411 0.4251 ( 2673 PWs) bands (ev): 4.5001 4.5001 6.3493 6.3493 6.7501 6.7501 7.3103 7.3103 7.7241 7.7241 7.9369 7.9369 8.0486 8.0486 8.0960 8.0960 8.5104 8.5104 8.6258 8.6258 8.8495 8.8495 8.9015 8.9015 9.1553 9.1553 10.4900 10.4900 10.8868 10.8868 11.0185 11.0185 11.5369 11.5369 12.2148 12.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0411-0.6377 ( 2672 PWs) bands (ev): 5.6477 5.6477 5.6477 5.6477 6.9778 6.9778 6.9778 6.9778 7.8871 7.8871 7.8871 7.8871 8.1516 8.1516 8.1516 8.1516 8.5784 8.5784 8.5784 8.5784 8.7619 8.7619 8.7619 8.7619 9.7521 9.7521 9.7521 9.7521 10.9870 10.9870 10.9870 10.9870 11.6000 11.6000 11.6000 11.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3390-0.0000 ( 2685 PWs) bands (ev): 4.3643 4.3643 6.9730 6.9730 7.1064 7.1064 7.2040 7.2040 7.3068 7.3068 7.8309 7.8309 7.9094 7.9094 8.1704 8.1704 8.3327 8.3327 8.6545 8.6545 8.7684 8.7684 8.8210 8.8210 9.5727 9.5727 10.3519 10.3519 10.5613 10.5613 11.3634 11.3634 11.8681 11.8681 12.3777 12.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3390 0.2126 ( 2679 PWs) bands (ev): 4.6009 4.6009 7.0216 7.0216 7.1332 7.1332 7.3080 7.3080 7.4359 7.4359 7.7705 7.7705 7.8822 7.8822 8.1742 8.1742 8.3813 8.3813 8.5741 8.5741 8.7219 8.7219 8.8730 8.8730 9.6611 9.6611 10.2238 10.2238 10.5049 10.5049 11.2062 11.2062 11.6958 11.6958 11.8713 11.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3390 0.4251 ( 2688 PWs) bands (ev): 5.2425 5.2425 6.7615 6.7615 7.2732 7.2732 7.4123 7.4123 7.6719 7.6719 7.7740 7.7740 8.0167 8.0167 8.2244 8.2244 8.3559 8.3559 8.4403 8.4403 8.6647 8.6647 8.9171 8.9171 9.6525 9.6525 10.2184 10.2184 10.5662 10.5662 10.8633 10.8633 11.2819 11.2819 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3390-0.6377 ( 2692 PWs) bands (ev): 6.0776 6.0776 6.0881 6.0881 7.3211 7.3211 7.3349 7.3349 7.8164 7.8164 7.8388 7.8388 8.1633 8.1633 8.2198 8.2198 8.4296 8.4296 8.4723 8.4723 8.6409 8.6409 8.6778 8.6778 9.9204 9.9204 9.9326 9.9326 10.8515 10.8515 10.8818 10.8818 11.1455 11.1455 11.1649 11.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5496-0.0000 ( 2701 PWs) bands (ev): 5.3831 5.3831 7.0884 7.0884 7.2176 7.2176 7.2867 7.2867 7.6309 7.6309 7.6713 7.6713 7.8745 7.8745 8.0563 8.0563 8.5641 8.5641 8.6703 8.6703 8.7815 8.7815 8.9528 8.9528 9.2272 9.2272 9.5433 9.5433 10.2676 10.2676 11.5390 11.5390 11.8175 11.8175 11.9687 11.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5496 0.2126 ( 2681 PWs) bands (ev): 5.4735 5.4735 7.1086 7.1086 7.1696 7.1696 7.4519 7.4519 7.6399 7.6399 7.7052 7.7052 7.9374 7.9374 8.1926 8.1926 8.3754 8.3754 8.6386 8.6386 8.7402 8.7402 8.8312 8.8312 9.2402 9.2402 9.7455 9.7455 10.4794 10.4794 11.0501 11.0501 11.7257 11.7257 11.9308 11.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5496 0.4251 ( 2689 PWs) bands (ev): 5.7235 5.7235 6.7968 6.7968 7.2677 7.2677 7.5203 7.5203 7.6847 7.6847 7.7394 7.7394 8.1359 8.1359 8.2448 8.2448 8.4150 8.4150 8.6371 8.6371 8.6748 8.6748 8.9195 8.9195 9.5089 9.5089 9.9495 9.9495 10.5740 10.5740 10.7253 10.7253 11.4720 11.4720 11.5794 11.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5496-0.6377 ( 2690 PWs) bands (ev): 6.1589 6.1589 6.1614 6.1614 7.4597 7.4597 7.4747 7.4747 7.9033 7.9033 7.9108 7.9108 8.0767 8.0767 8.1219 8.1219 8.5089 8.5089 8.5899 8.5899 8.7022 8.7022 8.7743 8.7743 9.9649 9.9649 9.9911 9.9911 10.8109 10.8109 10.8507 10.8507 11.1794 11.1794 11.2380 11.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.7602-0.0000 ( 2699 PWs) bands (ev): 6.1458 6.1458 7.0534 7.0534 7.0730 7.0730 7.4440 7.4440 7.5085 7.5085 7.7014 7.7014 7.8068 7.8068 7.9644 7.9644 8.6270 8.6270 8.8400 8.8400 8.8994 8.8994 9.0438 9.0438 9.1921 9.1921 9.4101 9.4101 10.1105 10.1105 11.1268 11.1268 11.4990 11.4990 12.4602 12.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.7602 0.2126 ( 2691 PWs) bands (ev): 6.0578 6.0578 6.9506 6.9506 7.2054 7.2054 7.4814 7.4814 7.5549 7.5549 7.7187 7.7187 8.0036 8.0036 8.1822 8.1822 8.3909 8.3909 8.6044 8.6044 8.9247 8.9247 9.1259 9.1259 9.2430 9.2430 9.4328 9.4328 10.4483 10.4483 10.6498 10.6498 11.6025 11.6025 12.3718 12.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7602 0.4251 ( 2681 PWs) bands (ev): 6.0093 6.0093 6.6687 6.6687 7.3305 7.3305 7.3540 7.3540 7.6681 7.6681 7.7785 7.7785 8.1808 8.1808 8.2895 8.2895 8.4427 8.4427 8.7645 8.7645 9.0256 9.0256 9.1260 9.1260 9.2851 9.2851 9.6886 9.6886 10.6389 10.6389 10.7158 10.7158 11.3051 11.3051 11.8246 11.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.7602-0.6377 ( 2686 PWs) bands (ev): 6.2215 6.2215 6.2254 6.2254 7.2923 7.2923 7.3181 7.3181 7.8865 7.8865 7.9272 7.9272 8.1896 8.1896 8.2322 8.2322 8.5249 8.5249 8.5596 8.5596 9.0942 9.0942 9.1203 9.1203 9.7536 9.7536 9.7765 9.7765 10.8613 10.8613 10.8627 10.8627 11.2790 11.2790 11.3600 11.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.9708-0.0000 ( 2696 PWs) bands (ev): 5.8409 5.8409 6.7808 6.7808 7.2943 7.2943 7.4387 7.4387 7.4679 7.4679 7.5159 7.5159 7.8592 7.8592 7.9688 7.9688 8.5411 8.5411 8.6749 8.6749 8.8607 8.8607 9.0594 9.0594 9.1602 9.1602 10.0201 10.0201 10.5219 10.5219 11.0033 11.0033 11.5978 11.5978 12.7056 12.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.9708 0.2126 ( 2698 PWs) bands (ev): 5.9238 5.9238 6.7123 6.7123 7.2887 7.2887 7.4462 7.4462 7.5478 7.5478 7.6196 7.6196 8.0764 8.0764 8.1523 8.1523 8.4736 8.4736 8.5321 8.5321 8.6159 8.6159 8.8621 8.8621 9.6147 9.6147 9.9019 9.9019 10.5523 10.5523 10.8498 10.8498 11.3809 11.3809 12.5314 12.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.9708 0.4251 ( 2684 PWs) bands (ev): 6.1356 6.1356 6.6190 6.6190 7.1783 7.1783 7.3042 7.3042 7.6560 7.6560 7.9069 7.9069 8.2239 8.2239 8.3040 8.3040 8.4934 8.4934 8.5761 8.5761 8.6522 8.6522 8.8667 8.8667 9.4440 9.4440 10.0553 10.0553 10.5418 10.5418 11.0114 11.0114 11.1831 11.1831 11.9406 11.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.9708-0.6377 ( 2676 PWs) bands (ev): 6.4240 6.4240 6.4314 6.4314 7.0680 7.0680 7.1014 7.1014 7.9273 7.9273 7.9525 7.9525 8.2476 8.2476 8.3077 8.3077 8.5131 8.5131 8.5258 8.5258 8.8594 8.8594 8.8629 8.8629 9.7141 9.7141 9.7237 9.7237 10.8357 10.8357 10.8681 10.8681 11.5424 11.5424 11.5482 11.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5034 0.0000 ( 2682 PWs) bands (ev): 5.0301 5.0301 6.4415 6.4415 7.1282 7.1282 7.2710 7.2710 7.3662 7.3662 7.6066 7.6066 7.8196 7.8196 8.1072 8.1072 8.1311 8.1311 8.7237 8.7237 8.8030 8.8030 8.9094 8.9094 9.7233 9.7233 10.1676 10.1676 10.7494 10.7494 11.6818 11.6818 11.7741 11.7741 12.4745 12.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5034 0.2126 ( 2691 PWs) bands (ev): 5.2408 5.2408 6.5424 6.5424 7.2487 7.2487 7.3315 7.3315 7.4188 7.4188 7.5891 7.5891 7.9337 7.9337 8.0888 8.0888 8.2115 8.2115 8.5577 8.5577 8.7470 8.7470 8.8477 8.8477 9.5331 9.5331 10.2482 10.2482 10.7775 10.7775 11.2966 11.2966 11.6425 11.6425 12.5396 12.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5034 0.4251 ( 2686 PWs) bands (ev): 5.7992 5.7992 6.7436 6.7436 7.1632 7.1632 7.2691 7.2691 7.6639 7.6639 7.7713 7.7713 8.0591 8.0591 8.1421 8.1421 8.2739 8.2739 8.4884 8.4884 8.6542 8.6542 8.8755 8.8755 9.1772 9.1772 9.7736 9.7736 10.8962 10.8962 11.2890 11.2890 11.6300 11.6300 12.1391 12.1391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5034-0.6377 ( 2688 PWs) bands (ev): 6.4904 6.4904 6.5124 6.5124 7.0533 7.0533 7.0626 7.0626 7.9216 7.9216 7.9402 7.9402 8.0399 8.0399 8.0987 8.0987 8.4367 8.4367 8.4839 8.4839 8.6907 8.6907 8.7511 8.7511 9.2656 9.2656 9.2680 9.2680 11.1713 11.1713 11.1772 11.1772 11.8801 11.8801 11.8896 11.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2928 0.0000 ( 2679 PWs) bands (ev): 4.1531 4.1531 6.1838 6.1838 6.8229 6.8229 7.0685 7.0685 7.2958 7.2958 7.6848 7.6848 7.9038 7.9038 8.0481 8.0481 8.2906 8.2906 8.6884 8.6884 8.7483 8.7483 8.8210 8.8210 9.9947 9.9947 10.6161 10.6161 10.7628 10.7628 11.6648 11.6648 11.8072 11.8072 12.6478 12.6478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2928 0.2126 ( 2681 PWs) bands (ev): 4.4268 4.4268 6.3528 6.3528 6.9765 6.9765 7.1405 7.1405 7.3315 7.3315 7.7684 7.7684 7.8743 7.8743 7.9820 7.9820 8.3988 8.3988 8.5809 8.5809 8.6570 8.6570 8.7678 8.7678 9.7827 9.7827 10.4031 10.4031 10.7949 10.7949 11.5221 11.5221 12.0833 12.0833 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2928 0.4251 ( 2678 PWs) bands (ev): 5.1744 5.1744 6.6467 6.6467 7.0237 7.0237 7.3147 7.3147 7.4412 7.4412 7.8184 7.8184 7.9846 7.9846 8.0341 8.0341 8.2917 8.2917 8.5215 8.5215 8.6425 8.6425 8.7562 8.7562 9.1990 9.1990 9.9916 9.9916 10.9650 10.9650 11.3958 11.3958 11.8832 11.8832 12.1187 12.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2928-0.6377 ( 2686 PWs) bands (ev): 6.1356 6.1356 6.1503 6.1503 7.1194 7.1194 7.1370 7.1370 7.7548 7.7548 7.7889 7.7889 7.9930 7.9930 8.0160 8.0160 8.4479 8.4479 8.4691 8.4691 8.6556 8.6556 8.6604 8.6604 9.3849 9.3849 9.3890 9.3890 11.1780 11.1780 11.1928 11.1928 11.9804 11.9804 11.9861 11.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0822-0.0000 ( 2675 PWs) bands (ev): 3.6626 3.6626 6.1792 6.1792 6.6420 6.6420 6.9597 6.9597 7.2258 7.2258 7.6382 7.6382 8.0726 8.0726 8.1995 8.1995 8.3471 8.3471 8.6693 8.6693 8.7666 8.7666 8.8163 8.8163 10.0183 10.0183 10.7525 10.7525 10.9183 10.9183 11.6615 11.6615 12.0410 12.0410 12.7218 12.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0822 0.2126 ( 2677 PWs) bands (ev): 3.9610 3.9610 6.3037 6.3037 6.7546 6.7546 7.0466 7.0466 7.3786 7.3786 7.7553 7.7553 7.9814 7.9814 8.0760 8.0760 8.5427 8.5427 8.5966 8.5966 8.6547 8.6547 8.7196 8.7196 9.7973 9.7973 10.6463 10.6463 10.7970 10.7970 11.4282 11.4282 12.4367 12.4367 12.4878 12.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0822 0.4251 ( 2668 PWs) bands (ev): 4.7833 4.7833 6.4888 6.4888 6.8056 6.8056 7.2132 7.2132 7.6286 7.6286 7.9118 7.9118 8.0014 8.0014 8.0542 8.0542 8.3902 8.3902 8.5528 8.5528 8.6037 8.6037 8.8509 8.8509 9.1882 9.1882 10.2190 10.2190 10.9520 10.9520 11.1998 11.1998 11.8631 11.8631 12.4893 12.4893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0822-0.6377 ( 2674 PWs) bands (ev): 5.8609 5.8609 5.8609 5.8609 7.0052 7.0052 7.0052 7.0052 7.8415 7.8415 7.8415 7.8415 8.0912 8.0912 8.0912 8.0912 8.4169 8.4169 8.4169 8.4169 8.7318 8.7318 8.7318 8.7318 9.5833 9.5833 9.5833 9.5833 11.0843 11.0843 11.0843 11.0843 11.8837 11.8837 11.8837 11.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1284-0.0000 ( 2676 PWs) bands (ev): 3.7363 3.7363 6.4866 6.4866 6.8134 6.8134 7.0863 7.0863 7.1348 7.1348 7.7192 7.7192 8.0651 8.0651 8.2504 8.2504 8.2869 8.2869 8.6807 8.6807 8.7524 8.7524 8.8555 8.8555 9.9902 9.9902 10.7405 10.7405 10.8754 10.8754 11.6460 11.6460 11.6890 11.6890 12.7295 12.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1284 0.2126 ( 2679 PWs) bands (ev): 4.0272 4.0272 6.5493 6.5493 6.8903 6.8903 7.1855 7.1855 7.3291 7.3291 7.8048 7.8048 7.9716 7.9716 8.1102 8.1102 8.4962 8.4962 8.6231 8.6231 8.6889 8.6889 8.7626 8.7626 9.8785 9.8785 10.5893 10.5893 10.7333 10.7333 11.3468 11.3468 11.9685 11.9685 12.2480 12.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1284 0.4251 ( 2673 PWs) bands (ev): 4.8311 4.8311 6.5487 6.5487 6.9804 6.9804 7.3768 7.3768 7.5613 7.5613 7.8948 7.8948 7.9837 7.9837 8.0687 8.0687 8.4579 8.4579 8.5807 8.5807 8.7062 8.7062 8.9940 8.9940 9.1147 9.1147 10.2966 10.2966 10.8434 10.8434 11.1726 11.1726 11.4554 11.4554 11.8434 11.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1284-0.6377 ( 2678 PWs) bands (ev): 5.8880 5.8880 5.8973 5.8973 7.1047 7.1047 7.1153 7.1153 7.8445 7.8445 7.8626 7.8626 8.0429 8.0429 8.0773 8.0773 8.5644 8.5644 8.5879 8.5879 8.6853 8.6853 8.7032 8.7032 9.6258 9.6258 9.6359 9.6359 11.0077 11.0077 11.0311 11.0311 11.5634 11.5634 11.5665 11.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5085-0.0000 ( 2697 PWs) bands (ev): 5.5023 5.5023 6.9330 6.9330 7.2755 7.2755 7.3324 7.3324 7.6009 7.6009 7.6298 7.6298 7.8649 7.8649 8.0484 8.0484 8.4885 8.4885 8.6701 8.6701 8.8584 8.8584 8.9813 8.9813 9.4093 9.4093 9.5675 9.5675 10.2971 10.2971 11.3839 11.3839 11.6048 11.6048 12.4417 12.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5085 0.2126 ( 2687 PWs) bands (ev): 5.5916 5.5916 6.9102 6.9102 7.2256 7.2256 7.5049 7.5049 7.5474 7.5474 7.8123 7.8123 7.8911 7.8911 8.1964 8.1964 8.4072 8.4072 8.6242 8.6242 8.7168 8.7168 8.8424 8.8424 9.3831 9.3831 9.9223 9.9223 10.3099 10.3099 11.0256 11.0256 11.5019 11.5019 12.0710 12.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5085 0.4251 ( 2688 PWs) bands (ev): 5.8379 5.8379 6.8236 6.8236 7.0594 7.0594 7.4163 7.4163 7.6605 7.6605 7.8999 7.8999 8.2070 8.2070 8.2700 8.2700 8.3898 8.3898 8.6110 8.6110 8.7037 8.7037 8.9652 8.9652 9.5865 9.5865 10.1843 10.1843 10.2195 10.2195 10.8057 10.8057 11.3443 11.3443 11.6188 11.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5085-0.6377 ( 2676 PWs) bands (ev): 6.2564 6.2564 6.2619 6.2619 7.2227 7.2227 7.2236 7.2236 7.9703 7.9703 7.9801 7.9801 8.1443 8.1443 8.1813 8.1813 8.6015 8.6015 8.6339 8.6339 8.7063 8.7063 8.7517 8.7517 10.0942 10.0942 10.1096 10.1096 10.6692 10.6692 10.6958 10.6958 11.1900 11.1900 11.2279 11.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7191-0.0000 ( 2696 PWs) bands (ev): 6.1536 6.1536 6.8886 6.8886 7.2625 7.2625 7.4408 7.4408 7.4921 7.4921 7.6986 7.6986 7.7904 7.7904 7.9862 7.9862 8.6256 8.6256 8.7266 8.7266 8.9833 8.9833 9.0500 9.0500 9.1455 9.1455 9.4967 9.4967 10.2410 10.2410 10.9848 10.9848 11.3960 11.3960 12.6261 12.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7191 0.2126 ( 2686 PWs) bands (ev): 6.0715 6.0715 6.9299 6.9299 7.1340 7.1340 7.4495 7.4495 7.6024 7.6024 7.7845 7.7845 7.9902 7.9902 8.1819 8.1819 8.4033 8.4033 8.6671 8.6671 8.9092 8.9092 9.1384 9.1384 9.2062 9.2062 9.5206 9.5206 10.2101 10.2101 10.8582 10.8582 11.4677 11.4677 12.1958 12.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7191 0.4251 ( 2688 PWs) bands (ev): 6.0349 6.0349 6.6954 6.6954 7.1332 7.1332 7.3605 7.3605 7.6244 7.6244 7.9171 7.9171 8.2083 8.2083 8.2754 8.2754 8.4184 8.4184 8.8369 8.8369 9.1030 9.1030 9.1546 9.1546 9.2918 9.2918 9.7976 9.7976 10.2266 10.2266 10.9221 10.9221 11.2361 11.2361 11.7362 11.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7191-0.6377 ( 2692 PWs) bands (ev): 6.2532 6.2532 6.2558 6.2558 7.1934 7.1934 7.2101 7.2101 7.9279 7.9279 7.9626 7.9626 8.1410 8.1410 8.1763 8.1763 8.6301 8.6301 8.6566 8.6566 9.0887 9.0887 9.1099 9.1099 9.8942 9.8942 9.9197 9.9197 10.7529 10.7529 10.7653 10.7653 11.1818 11.1818 11.2339 11.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9297-0.0000 ( 2696 PWs) bands (ev): 5.8409 5.8409 6.7808 6.7808 7.2943 7.2943 7.4387 7.4387 7.4679 7.4679 7.5159 7.5159 7.8592 7.8592 7.9688 7.9688 8.5411 8.5411 8.6749 8.6749 8.8607 8.8607 9.0594 9.0594 9.1602 9.1602 10.0201 10.0201 10.5219 10.5219 11.0033 11.0033 11.5978 11.5978 12.7056 12.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9297 0.2126 ( 2698 PWs) bands (ev): 5.9238 5.9238 6.7123 6.7123 7.2887 7.2887 7.4462 7.4462 7.5478 7.5478 7.6196 7.6196 8.0764 8.0764 8.1523 8.1523 8.4736 8.4736 8.5321 8.5321 8.6159 8.6159 8.8621 8.8621 9.6147 9.6147 9.9019 9.9019 10.5523 10.5523 10.8498 10.8498 11.3809 11.3809 12.5314 12.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9297 0.4251 ( 2684 PWs) bands (ev): 6.1356 6.1356 6.6190 6.6190 7.1783 7.1783 7.3042 7.3042 7.6560 7.6560 7.9069 7.9069 8.2239 8.2239 8.3040 8.3040 8.4934 8.4934 8.5761 8.5761 8.6522 8.6522 8.8667 8.8667 9.4440 9.4440 10.0553 10.0553 10.5418 10.5418 11.0114 11.0114 11.1831 11.1831 11.9406 11.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9297-0.6377 ( 2676 PWs) bands (ev): 6.4240 6.4240 6.4314 6.4314 7.0680 7.0680 7.1014 7.1014 7.9273 7.9273 7.9525 7.9525 8.2476 8.2476 8.3077 8.3077 8.5131 8.5131 8.5258 8.5258 8.8594 8.8594 8.8629 8.8629 9.7141 9.7141 9.7237 9.7237 10.8357 10.8357 10.8681 10.8681 11.5424 11.5424 11.5482 11.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.1403-0.0000 ( 2679 PWs) bands (ev): 5.2729 5.2729 6.2329 6.2329 7.0821 7.0821 7.2914 7.2914 7.4279 7.4279 7.5437 7.5437 7.8381 7.8381 8.0657 8.0657 8.1203 8.1203 8.7160 8.7160 8.8078 8.8078 8.9311 8.9311 9.6133 9.6133 10.2571 10.2571 10.8167 10.8167 11.6350 11.6350 11.8063 11.8063 12.4514 12.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.1403 0.2126 ( 2697 PWs) bands (ev): 5.4758 5.4758 6.3467 6.3467 7.2049 7.2049 7.3706 7.3706 7.4639 7.4639 7.5364 7.5364 7.9565 7.9565 8.1112 8.1112 8.1330 8.1330 8.5327 8.5327 8.7596 8.7596 8.8454 8.8454 9.4884 9.4884 10.2085 10.2085 10.8646 10.8646 11.4170 11.4170 11.5355 11.5355 12.7936 12.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.1403 0.4251 ( 2684 PWs) bands (ev): 6.0027 6.0027 6.6100 6.6100 7.2041 7.2041 7.2471 7.2471 7.6673 7.6673 7.7308 7.7308 8.0953 8.0953 8.1447 8.1447 8.2712 8.2712 8.4610 8.4610 8.6684 8.6684 8.7932 8.7932 9.1602 9.1602 9.6384 9.6384 10.9676 10.9676 11.3343 11.3343 11.7496 11.7496 12.4398 12.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.1403-0.6377 ( 2688 PWs) bands (ev): 6.6179 6.6179 6.6404 6.6404 6.9805 6.9805 6.9985 6.9985 7.9289 7.9289 7.9456 7.9456 8.0214 8.0214 8.0771 8.0771 8.4478 8.4478 8.4947 8.4947 8.7242 8.7242 8.7880 8.7880 9.0868 9.0868 9.0894 9.0894 11.2198 11.2198 11.2349 11.2349 12.0926 12.0926 12.0952 12.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3339 0.0000 ( 2680 PWs) bands (ev): 4.6362 4.6362 5.7297 5.7297 6.7810 6.7810 7.1630 7.1630 7.4284 7.4284 7.6799 7.6799 7.7869 7.7869 7.9329 7.9329 8.2642 8.2642 8.6739 8.6739 8.7015 8.7015 8.8252 8.8252 9.9925 9.9925 10.4178 10.4178 10.7796 10.7796 11.7114 11.7114 11.7959 11.7959 12.6616 12.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2633 0.2633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3339 0.2126 ( 2690 PWs) bands (ev): 4.8849 4.8849 5.9597 5.9597 6.9416 6.9416 7.2507 7.2507 7.4005 7.4005 7.7218 7.7218 7.8233 7.8233 7.9152 7.9152 8.2581 8.2581 8.5477 8.5477 8.6445 8.6445 8.7693 8.7693 9.8644 9.8644 10.1083 10.1083 10.8356 10.8356 11.7740 11.7740 11.9715 11.9715 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3339 0.4251 ( 2678 PWs) bands (ev): 5.5494 5.5494 6.5156 6.5156 7.0261 7.0261 7.3138 7.3138 7.5084 7.5084 7.6969 7.6969 7.9523 7.9523 8.0339 8.0339 8.1588 8.1588 8.4126 8.4126 8.5518 8.5518 8.7399 8.7399 9.3305 9.3305 9.6873 9.6873 11.0103 11.0103 11.6784 11.6784 12.1127 12.1127 12.2890 12.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3339-0.6377 ( 2690 PWs) bands (ev): 6.3608 6.3608 6.3815 6.3815 7.1262 7.1262 7.1533 7.1533 7.6530 7.6530 7.7104 7.7104 7.9655 7.9655 7.9846 7.9846 8.3055 8.3055 8.3521 8.3521 8.6393 8.6393 8.6424 8.6424 9.2414 9.2414 9.2426 9.2426 11.2917 11.2917 11.2973 11.2973 12.3841 12.3841 12.4129 12.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1233-0.0000 ( 2695 PWs) bands (ev): 4.1655 4.1655 5.7365 5.7365 6.6556 6.6556 7.0209 7.0209 7.4153 7.4153 7.5972 7.5972 7.9129 7.9129 8.0404 8.0404 8.3857 8.3857 8.6304 8.6304 8.6726 8.6726 8.7771 8.7771 9.8721 9.8721 10.7431 10.7431 10.8368 10.8368 11.6962 11.6962 11.7611 11.7611 12.7632 12.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1233 0.2126 ( 2677 PWs) bands (ev): 4.4404 4.4404 5.9616 5.9616 6.8127 6.8127 7.0729 7.0729 7.4372 7.4372 7.7234 7.7234 7.8699 7.8699 7.9627 7.9627 8.4507 8.4507 8.5570 8.5570 8.5962 8.5962 8.6850 8.6850 9.7020 9.7020 10.4200 10.4200 10.8216 10.8216 11.6446 11.6446 12.2261 12.2261 12.7554 12.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2325 0.2325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1233 0.4251 ( 2674 PWs) bands (ev): 5.1842 5.1842 6.4798 6.4798 6.8636 6.8636 7.1585 7.1585 7.5883 7.5883 7.8651 7.8651 7.9570 7.9570 8.0223 8.0223 8.1200 8.1200 8.4064 8.4064 8.4957 8.4957 8.8360 8.8360 9.3304 9.3304 9.8699 9.8699 11.0105 11.0105 11.4350 11.4350 12.2985 12.2985 12.6748 12.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1233-0.6377 ( 2666 PWs) bands (ev): 6.1263 6.1263 6.1263 6.1263 7.0394 7.0394 7.0394 7.0394 7.7857 7.7857 7.7857 7.7857 8.0294 8.0294 8.0294 8.0294 8.1889 8.1889 8.1889 8.1889 8.7093 8.7093 8.7093 8.7093 9.4298 9.4298 9.4298 9.4298 11.2080 11.2080 11.2080 11.2080 12.2223 12.2223 12.2223 12.2223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0873-0.0000 ( 2679 PWs) bands (ev): 4.1531 4.1531 6.1838 6.1838 6.8229 6.8229 7.0685 7.0685 7.2958 7.2958 7.6848 7.6848 7.9038 7.9038 8.0481 8.0481 8.2906 8.2906 8.6884 8.6884 8.7483 8.7483 8.8210 8.8210 9.9947 9.9947 10.6161 10.6161 10.7628 10.7628 11.6648 11.6648 11.8072 11.8072 12.6478 12.6478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0873 0.2126 ( 2681 PWs) bands (ev): 4.4268 4.4268 6.3528 6.3528 6.9765 6.9765 7.1405 7.1405 7.3315 7.3315 7.7684 7.7684 7.8743 7.8743 7.9820 7.9820 8.3988 8.3988 8.5809 8.5809 8.6570 8.6570 8.7678 8.7678 9.7827 9.7827 10.4031 10.4031 10.7949 10.7949 11.5221 11.5221 12.0833 12.0833 12.4587 12.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0873 0.4251 ( 2678 PWs) bands (ev): 5.1744 5.1744 6.6467 6.6467 7.0237 7.0237 7.3147 7.3147 7.4412 7.4412 7.8184 7.8184 7.9846 7.9846 8.0341 8.0341 8.2917 8.2917 8.5215 8.5215 8.6425 8.6425 8.7562 8.7562 9.1990 9.1990 9.9916 9.9916 10.9650 10.9650 11.3958 11.3958 11.8832 11.8832 12.1187 12.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.0873-0.6377 ( 2686 PWs) bands (ev): 6.1356 6.1356 6.1503 6.1503 7.1194 7.1194 7.1370 7.1370 7.7548 7.7548 7.7889 7.7889 7.9930 7.9930 8.0160 8.0160 8.4479 8.4479 8.4691 8.4691 8.6556 8.6556 8.6604 8.6604 9.3849 9.3849 9.3890 9.3890 11.1780 11.1780 11.1928 11.1928 11.9804 11.9804 11.9861 11.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2979-0.0000 ( 2685 PWs) bands (ev): 4.6441 4.6441 6.7540 6.7540 7.1950 7.1950 7.2355 7.2355 7.2512 7.2512 7.7505 7.7505 7.8288 7.8288 8.1526 8.1526 8.1935 8.1935 8.7309 8.7309 8.7806 8.7806 8.8521 8.8521 9.8952 9.8952 10.0165 10.0165 10.6583 10.6583 11.4945 11.4945 11.8608 11.8608 12.6430 12.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2979 0.2126 ( 2686 PWs) bands (ev): 4.8696 4.8696 6.8310 6.8310 7.2125 7.2125 7.3339 7.3339 7.3785 7.3785 7.6898 7.6898 7.9019 7.9019 8.0961 8.0961 8.3248 8.3248 8.6016 8.6016 8.7201 8.7201 8.8512 8.8512 9.6247 9.6247 10.2864 10.2864 10.6397 10.6397 11.1280 11.1280 11.7382 11.7382 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2979 0.4251 ( 2686 PWs) bands (ev): 5.4778 5.4778 6.8385 6.8385 7.1433 7.1433 7.3435 7.3435 7.6584 7.6584 7.8373 7.8373 7.9809 7.9809 8.1695 8.1695 8.3139 8.3139 8.4882 8.4882 8.6502 8.6502 8.9401 8.9401 9.3536 9.3536 10.0670 10.0670 10.7367 10.7367 11.0696 11.0696 11.4344 11.4344 11.6868 11.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2979-0.6377 ( 2686 PWs) bands (ev): 6.2606 6.2606 6.2769 6.2769 7.1873 7.1873 7.1900 7.1900 7.8850 7.8850 7.9035 7.9035 8.0937 8.0937 8.1528 8.1528 8.4517 8.4517 8.4782 8.4782 8.6516 8.6516 8.6859 8.6859 9.6126 9.6126 9.6229 9.6229 11.0568 11.0568 11.0714 11.0714 11.4281 11.4281 11.4431 11.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6780 0.0000 ( 2708 PWs) bands (ev): 6.1620 6.1620 6.8178 6.8178 7.3806 7.3806 7.4355 7.4355 7.4574 7.4574 7.6950 7.6950 7.7751 7.7751 8.0049 8.0049 8.6217 8.6217 8.6659 8.6659 9.0229 9.0229 9.0552 9.0552 9.1098 9.1098 9.5660 9.5660 10.4844 10.4844 10.7324 10.7324 11.3117 11.3117 12.3921 12.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6780 0.2126 ( 2688 PWs) bands (ev): 6.0864 6.0864 6.8847 6.8847 7.1266 7.1266 7.3962 7.3962 7.6223 7.6223 7.8981 7.8981 7.9318 7.9318 8.1810 8.1810 8.4167 8.4167 8.7211 8.7211 8.9709 8.9709 9.1321 9.1321 9.1484 9.1484 9.5824 9.5824 10.0617 10.0617 11.0487 11.0487 11.2804 11.2804 12.0249 12.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6780 0.4251 ( 2684 PWs) bands (ev): 6.0640 6.0640 6.7183 6.7183 7.0391 7.0391 7.2763 7.2763 7.6215 7.6215 8.0356 8.0356 8.1652 8.1652 8.2966 8.2966 8.4002 8.4002 8.8530 8.8530 9.1289 9.1289 9.2536 9.2536 9.6043 9.6043 9.6508 9.6508 9.9417 9.9417 11.0153 11.0153 11.1453 11.1453 11.6477 11.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6780-0.6377 ( 2688 PWs) bands (ev): 6.2902 6.2902 6.2902 6.2902 7.1050 7.1050 7.1050 7.1050 7.9818 7.9818 7.9818 7.9818 8.1153 8.1153 8.1153 8.1153 8.7232 8.7232 8.7232 8.7232 9.0906 9.0906 9.0906 9.0906 10.1712 10.1712 10.1712 10.1712 10.5045 10.5045 10.5045 10.5045 11.1335 11.1335 11.1335 11.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4674 0.0000 ( 2687 PWs) bands (ev): 5.6910 5.6910 6.8086 6.8086 7.3632 7.3632 7.3801 7.3801 7.4851 7.4851 7.5663 7.5663 7.8551 7.8551 8.0192 8.0192 8.4907 8.4907 8.6737 8.6737 8.8717 8.8717 9.0826 9.0826 9.2062 9.2062 9.9718 9.9718 10.3073 10.3073 11.2749 11.2749 11.4555 11.4555 12.4618 12.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4674 0.2126 ( 2689 PWs) bands (ev): 5.7782 5.7782 6.7575 6.7575 7.3226 7.3226 7.4299 7.4299 7.5242 7.5242 7.7163 7.7163 8.0078 8.0078 8.1848 8.1848 8.4530 8.4530 8.5751 8.5751 8.6627 8.6627 8.8566 8.8566 9.5305 9.5305 10.0394 10.0394 10.2522 10.2522 11.1229 11.1229 11.2535 11.2535 12.1728 12.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4674 0.4251 ( 2687 PWs) bands (ev): 6.0123 6.0123 6.6974 6.6974 7.1531 7.1531 7.2553 7.2553 7.6446 7.6446 8.0114 8.0114 8.1492 8.1492 8.2767 8.2767 8.5105 8.5105 8.5653 8.5653 8.7041 8.7041 8.9405 8.9405 9.5816 9.5816 9.9748 9.9748 10.5000 10.5000 10.8914 10.8914 11.2097 11.2097 11.7061 11.7061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.4674-0.6377 ( 2680 PWs) bands (ev): 6.3780 6.3780 6.3858 6.3858 7.0660 7.0660 7.0836 7.0836 7.9577 7.9577 7.9771 7.9771 8.1959 8.1959 8.2350 8.2350 8.5937 8.5937 8.6252 8.6252 8.7931 8.7931 8.8010 8.8010 9.9548 9.9548 9.9684 9.9684 10.7121 10.7121 10.7346 10.7346 11.3321 11.3321 11.3494 11.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.0000 ( 2682 PWs) bands (ev): 5.0301 5.0301 6.4415 6.4415 7.1282 7.1282 7.2710 7.2710 7.3662 7.3662 7.6066 7.6066 7.8196 7.8196 8.1072 8.1072 8.1311 8.1311 8.7237 8.7237 8.8030 8.8030 8.9094 8.9094 9.7233 9.7233 10.1676 10.1676 10.7494 10.7494 11.6818 11.6818 11.7741 11.7741 12.4745 12.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.2126 ( 2691 PWs) bands (ev): 5.2408 5.2408 6.5424 6.5424 7.2487 7.2487 7.3315 7.3315 7.4188 7.4188 7.5891 7.5891 7.9337 7.9337 8.0888 8.0888 8.2115 8.2115 8.5577 8.5577 8.7470 8.7470 8.8477 8.8477 9.5331 9.5331 10.2482 10.2482 10.7775 10.7775 11.2966 11.2966 11.6425 11.6425 12.5396 12.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568 0.4251 ( 2686 PWs) bands (ev): 5.7992 5.7992 6.7436 6.7436 7.1632 7.1632 7.2691 7.2691 7.6639 7.6639 7.7713 7.7713 8.0591 8.0591 8.1421 8.1421 8.2739 8.2739 8.4884 8.4884 8.6542 8.6542 8.8755 8.8755 9.1772 9.1772 9.7736 9.7736 10.8962 10.8962 11.2890 11.2890 11.6300 11.6300 12.1391 12.1391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2568-0.6377 ( 2688 PWs) bands (ev): 6.4904 6.4904 6.5124 6.5124 7.0533 7.0533 7.0626 7.0626 7.9216 7.9216 7.9402 7.9402 8.0399 8.0399 8.0987 8.0987 8.4367 8.4367 8.4839 8.4839 8.6907 8.6907 8.7511 8.7511 9.2656 9.2656 9.2680 9.2680 11.1713 11.1713 11.1772 11.1772 11.8801 11.8801 11.8896 11.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0462 0.0000 ( 2680 PWs) bands (ev): 4.6362 4.6362 5.7297 5.7297 6.7810 6.7810 7.1630 7.1630 7.4284 7.4284 7.6799 7.6799 7.7869 7.7869 7.9329 7.9329 8.2642 8.2642 8.6739 8.6739 8.7015 8.7015 8.8252 8.8252 9.9925 9.9925 10.4178 10.4178 10.7796 10.7796 11.7114 11.7114 11.7959 11.7959 12.6616 12.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2633 0.2633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0462 0.2126 ( 2690 PWs) bands (ev): 4.8849 4.8849 5.9597 5.9597 6.9416 6.9416 7.2507 7.2507 7.4005 7.4005 7.7218 7.7218 7.8233 7.8233 7.9152 7.9152 8.2581 8.2581 8.5477 8.5477 8.6445 8.6445 8.7693 8.7693 9.8644 9.8644 10.1083 10.1083 10.8356 10.8356 11.7740 11.7740 11.9715 11.9715 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0462 0.4251 ( 2678 PWs) bands (ev): 5.5494 5.5494 6.5156 6.5156 7.0261 7.0261 7.3138 7.3138 7.5084 7.5084 7.6969 7.6969 7.9523 7.9523 8.0339 8.0339 8.1588 8.1588 8.4126 8.4126 8.5518 8.5518 8.7399 8.7399 9.3305 9.3305 9.6873 9.6873 11.0103 11.0103 11.6784 11.6784 12.1127 12.1127 12.2890 12.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0462-0.6377 ( 2690 PWs) bands (ev): 6.3608 6.3608 6.3815 6.3815 7.1262 7.1262 7.1533 7.1533 7.6530 7.6530 7.7104 7.7104 7.9655 7.9655 7.9846 7.9846 8.3055 8.3055 8.3521 8.3521 8.6393 8.6393 8.6424 8.6424 9.2414 9.2414 9.2426 9.2426 11.2917 11.2917 11.2973 11.2973 12.3841 12.3841 12.4129 12.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.5203 0.0000 ( 2696 PWs) bands (ev): 4.5409 4.5409 5.3695 5.3695 6.6310 6.6310 7.0966 7.0966 7.5141 7.5141 7.5813 7.5813 7.8448 7.8448 7.9871 7.9871 8.4009 8.4009 8.5837 8.5837 8.6270 8.6270 8.7609 8.7609 9.8218 9.8218 10.7440 10.7440 10.7767 10.7767 11.6448 11.6448 11.7153 11.7153 12.6824 12.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.5203 0.2126 ( 2676 PWs) bands (ev): 4.7888 4.7888 5.6398 5.6398 6.7907 6.7907 7.1532 7.1532 7.4762 7.4762 7.7102 7.7102 7.8397 7.8397 7.9283 7.9283 8.3642 8.3642 8.5466 8.5466 8.5737 8.5737 8.6673 8.6673 9.7106 9.7106 10.2855 10.2855 10.8330 10.8330 11.7921 11.7921 12.0718 12.0718 12.7010 12.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.5203 0.4251 ( 2680 PWs) bands (ev): 5.4485 5.4485 6.3229 6.3229 6.9019 6.9019 7.1458 7.1458 7.6637 7.6637 7.8505 7.8505 7.9148 7.9148 7.9484 7.9484 8.0322 8.0322 8.3347 8.3347 8.4718 8.4718 8.8314 8.8314 9.5170 9.5170 9.5888 9.5888 11.0357 11.0357 11.5541 11.5541 12.6314 12.6314 12.6788 12.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.5203-0.6377 ( 2676 PWs) bands (ev): 6.2622 6.2622 6.2622 6.2622 7.0602 7.0602 7.0602 7.0602 7.7443 7.7443 7.7443 7.7443 7.9975 7.9975 7.9975 7.9975 8.0800 8.0800 8.0800 8.0800 8.7014 8.7014 8.7014 8.7014 9.3729 9.3729 9.3729 9.3729 11.2658 11.2658 11.2658 11.2658 12.3962 12.3962 12.3962 12.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 10.4038 ev ! total energy = -220.84383216 Ry Harris-Foulkes estimate = -220.84383216 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.84856349 Ry hartree contribution = 67.12418237 Ry xc contribution = -96.42991675 Ry ewald contribution = -124.68941057 Ry smearing contrib. (-TS) = -0.00012371 Ry convergence has been achieved in 16 iterations Writing output data file ZrNi.save init_run : 3.72s CPU 3.91s WALL ( 1 calls) electrons : 132.72s CPU 137.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.71s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 115.23s CPU 118.10s WALL ( 16 calls) sum_band : 16.89s CPU 17.15s WALL ( 16 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 17 calls) v_h : 0.01s CPU 0.00s WALL ( 17 calls) v_xc : 0.04s CPU 0.05s WALL ( 17 calls) newd : 0.48s CPU 0.49s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 4488 calls) cegterg : 111.11s CPU 113.29s WALL ( 2176 calls) Called by sum_band: sum_band:bec : 4.40s CPU 4.40s WALL ( 2176 calls) addusdens : 0.18s CPU 0.18s WALL ( 16 calls) Called by *egterg: h_psi : 71.86s CPU 73.53s WALL ( 9224 calls) s_psi : 2.71s CPU 2.95s WALL ( 9224 calls) g_psi : 0.16s CPU 0.16s WALL ( 6912 calls) cdiaghg : 30.50s CPU 30.86s WALL ( 9088 calls) cegterg:over : 3.14s CPU 3.06s WALL ( 6912 calls) cegterg:upda : 2.10s CPU 2.11s WALL ( 6912 calls) cegterg:last : 1.46s CPU 1.38s WALL ( 2719 calls) cdiaghg:chol : 1.74s CPU 1.72s WALL ( 9088 calls) cdiaghg:inve : 0.66s CPU 0.67s WALL ( 9088 calls) cdiaghg:para : 1.94s CPU 1.98s WALL ( 18176 calls) Called by h_psi: h_psi:vloc : 63.54s CPU 65.11s WALL ( 9224 calls) h_psi:vnl : 8.21s CPU 8.29s WALL ( 9224 calls) add_vuspsi : 4.26s CPU 4.34s WALL ( 9224 calls) General routines calbec : 4.90s CPU 4.98s WALL ( 11400 calls) fft : 0.11s CPU 0.11s WALL ( 511 calls) ffts : 0.00s CPU 0.02s WALL ( 132 calls) fftw : 69.29s CPU 70.80s WALL ( 1149280 calls) interpolate : 0.04s CPU 0.04s WALL ( 132 calls) Parallel routines fft_scatter : 28.58s CPU 29.00s WALL ( 1149923 calls) PWSCF : 2m20.92s CPU 2m28.88s WALL This run was terminated on: 20:58: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=