Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 2:54:36 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 14 4 840 509 78 Max 21 15 6 847 529 82 Sum 1285 931 265 53883 33095 5105 bravais-lattice index = 14 lattice parameter (alat) = 8.3915 a.u. unit-cell volume = 735.6583 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 8.391517 celldm(2)= 1.000000 celldm(3)= 1.437553 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.437553 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.695626 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.7187767 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7187767 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7187767 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7187767 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7187767 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7187767 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1739066), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3478131), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1739066), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3478131), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1739066), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3478131), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1739066), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3478131), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1739066), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3478131), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1739066), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3478131), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1739066), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3478131), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1739066), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3478131), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 53883 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 33095 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 152, 88) NL pseudopotentials 0.24 Mb ( 76, 204) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 847) G-vector shells 0.00 Mb ( 419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 152, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.55 Mb ( 204, 2, 88) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 73.99373, renormalised to 74.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 23.7 secs total energy = -821.64198636 Ry Harris-Foulkes estimate = -821.81065968 Ry estimated scf accuracy < 0.24287680 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.1 secs total energy = -821.58520982 Ry Harris-Foulkes estimate = -821.93593157 Ry estimated scf accuracy < 0.94254709 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 43.2 secs total energy = -821.74107150 Ry Harris-Foulkes estimate = -821.75364873 Ry estimated scf accuracy < 0.03494368 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 53.1 secs total energy = -821.74825072 Ry Harris-Foulkes estimate = -821.74950358 Ry estimated scf accuracy < 0.00398701 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 4.3 total cpu time spent up to now is 64.9 secs total energy = -821.74883010 Ry Harris-Foulkes estimate = -821.74888147 Ry estimated scf accuracy < 0.00012152 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 3.9 total cpu time spent up to now is 74.5 secs total energy = -821.74886888 Ry Harris-Foulkes estimate = -821.74888099 Ry estimated scf accuracy < 0.00004516 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs total energy = -821.74887481 Ry Harris-Foulkes estimate = -821.74887489 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 98.7 secs total energy = -821.74887500 Ry Harris-Foulkes estimate = -821.74887508 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.3 total cpu time spent up to now is 105.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4071 PWs) bands (ev): -47.5070 -47.5070 -47.4887 -47.4887 -21.8528 -21.8528 -21.7949 -21.7949 -14.2070 -14.2070 -14.1987 -14.1987 -14.1481 -14.1481 -13.8811 -13.8811 -7.1184 -7.1184 -7.1155 -7.1155 -7.0963 -7.0963 -7.0925 -7.0925 -6.0971 -6.0971 -6.0928 -6.0928 -6.0863 -6.0863 -6.0752 -6.0752 -6.0686 -6.0686 -6.0581 -6.0581 3.9054 3.9054 6.7813 6.7813 8.9538 8.9538 10.1884 10.1884 10.2249 10.2249 10.6782 10.6782 10.7340 10.7340 10.9524 10.9524 11.0724 11.0724 11.1781 11.1781 11.2991 11.2991 11.4687 11.4687 11.8399 11.8399 12.5250 12.5250 12.5728 12.5728 13.6269 13.6269 14.4309 14.4309 14.4941 14.4941 15.5627 15.5627 15.7109 15.7109 15.7136 15.7136 16.0855 16.0855 16.5492 16.5492 17.0924 17.0924 17.6764 17.6764 17.9903 17.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1739 ( 4149 PWs) bands (ev): -47.5044 -47.5044 -47.4914 -47.4914 -21.8444 -21.8444 -21.8038 -21.8038 -14.1989 -14.1989 -14.1570 -14.1570 -14.1545 -14.1545 -13.9304 -13.9304 -7.1151 -7.1151 -7.1120 -7.1120 -7.0995 -7.0995 -7.0957 -7.0957 -6.0914 -6.0914 -6.0914 -6.0914 -6.0864 -6.0864 -6.0750 -6.0750 -6.0699 -6.0699 -6.0638 -6.0638 4.1633 4.1633 5.9849 5.9849 9.7631 9.7631 10.2619 10.2619 10.3026 10.3026 10.6037 10.6037 10.6491 10.6491 10.9290 10.9290 11.1146 11.1146 11.1465 11.1465 11.2480 11.2480 11.3671 11.3671 12.1911 12.1911 12.8245 12.8245 12.8503 12.8503 13.8687 13.8687 14.5740 14.5740 14.5961 14.5961 14.6338 14.6338 14.7594 14.7594 15.7909 15.7909 15.8458 15.8458 16.2585 16.2585 16.4869 16.4869 17.8909 17.8909 18.0221 18.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3478 ( 4154 PWs) bands (ev): -47.4979 -47.4979 -47.4979 -47.4979 -21.8239 -21.8239 -21.8239 -21.8239 -14.1780 -14.1780 -14.1780 -14.1780 -14.0447 -14.0447 -14.0447 -14.0447 -7.1072 -7.1072 -7.1072 -7.1072 -7.1037 -7.1037 -7.1037 -7.1037 -6.0883 -6.0883 -6.0883 -6.0883 -6.0776 -6.0776 -6.0776 -6.0776 -6.0728 -6.0728 -6.0728 -6.0728 4.9007 4.9007 4.9007 4.9007 10.4340 10.4340 10.4340 10.4340 10.4586 10.4586 10.4586 10.4586 10.6307 10.6307 10.6307 10.6307 11.1629 11.1629 11.1629 11.1629 11.2181 11.2181 11.2181 11.2181 13.3447 13.3447 13.3447 13.3447 13.5580 13.5580 13.5580 13.5580 13.5630 13.5630 13.5630 13.5630 15.2429 15.2429 15.2429 15.2429 15.4198 15.4198 15.4198 15.4198 15.6131 15.6131 15.6131 15.6131 17.7657 17.7657 17.7657 17.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4122 PWs) bands (ev): -47.5070 -47.5070 -47.4887 -47.4887 -21.8537 -21.8536 -21.7957 -21.7957 -14.2103 -14.2103 -14.1993 -14.1990 -14.1513 -14.1513 -13.8825 -13.8823 -7.1166 -7.1165 -7.1128 -7.1125 -7.0987 -7.0987 -7.0943 -7.0935 -6.0945 -6.0945 -6.0927 -6.0893 -6.0875 -6.0829 -6.0770 -6.0724 -6.0694 -6.0671 -6.0617 -6.0617 4.1430 4.1450 6.7761 6.7840 9.1625 9.1786 10.1930 10.1979 10.2910 10.3057 10.5379 10.5462 10.7554 10.7565 10.9596 10.9647 11.0731 11.0902 11.2081 11.2220 11.2937 11.3265 11.4731 11.4755 11.7328 11.7999 12.0322 12.0840 12.5503 12.5503 13.5730 13.5768 13.6640 13.6731 13.7536 13.7758 14.8378 14.8407 15.8737 15.8981 16.0483 16.1148 16.7438 16.7448 16.8247 16.8832 17.1733 17.2864 17.5290 17.6332 17.7009 17.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1739 ( 4139 PWs) bands (ev): -47.5043 -47.5043 -47.4914 -47.4914 -21.8450 -21.8450 -21.8042 -21.8042 -14.2017 -14.2017 -14.1602 -14.1602 -14.1548 -14.1546 -13.9314 -13.9311 -7.1151 -7.1150 -7.1088 -7.1085 -7.1024 -7.1022 -7.0957 -7.0951 -6.0932 -6.0921 -6.0891 -6.0877 -6.0861 -6.0839 -6.0752 -6.0730 -6.0707 -6.0694 -6.0649 -6.0648 4.3924 4.3947 6.1042 6.1090 9.6205 9.6280 10.3441 10.3565 10.4123 10.4401 10.4709 10.4794 10.6810 10.6854 10.9099 10.9143 11.1060 11.1252 11.2139 11.2141 11.2690 11.2726 11.3924 11.3942 12.0729 12.0926 12.3562 12.3566 12.7893 12.7930 13.3061 13.3068 13.7102 13.7342 13.8548 13.8555 14.7285 14.7295 15.3748 15.3984 15.7862 15.7866 16.3097 16.3161 16.7753 16.7956 17.1907 17.1936 17.4443 17.4553 18.2804 18.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3478 ( 4130 PWs) bands (ev): -47.4978 -47.4978 -47.4978 -47.4978 -21.8244 -21.8244 -21.8243 -21.8243 -14.1809 -14.1809 -14.1809 -14.1809 -14.0453 -14.0453 -14.0450 -14.0450 -7.1096 -7.1096 -7.1095 -7.1095 -7.1012 -7.1012 -7.1008 -7.1008 -6.0895 -6.0895 -6.0885 -6.0885 -6.0788 -6.0788 -6.0781 -6.0781 -6.0700 -6.0700 -6.0699 -6.0699 5.0988 5.0988 5.1018 5.1018 10.1324 10.1324 10.1346 10.1346 10.5140 10.5140 10.5241 10.5241 10.7475 10.7475 10.7532 10.7532 11.1752 11.1752 11.1966 11.1966 11.2693 11.2693 11.2732 11.2732 12.6465 12.6465 12.6658 12.6658 13.3157 13.3157 13.3286 13.3286 13.5448 13.5448 13.5482 13.5482 15.0169 15.0169 15.0177 15.0177 15.4785 15.4785 15.4890 15.4890 16.4965 16.4965 16.5145 16.5145 18.2596 18.2596 18.2776 18.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4134 PWs) bands (ev): -47.5069 -47.5069 -47.4886 -47.4886 -21.8549 -21.8548 -21.7973 -21.7973 -14.2173 -14.2173 -14.1998 -14.1994 -14.1577 -14.1577 -13.8851 -13.8848 -7.1130 -7.1126 -7.1062 -7.1062 -7.1042 -7.1039 -7.0972 -7.0964 -6.0915 -6.0905 -6.0887 -6.0886 -6.0825 -6.0823 -6.0734 -6.0728 -6.0700 -6.0685 -6.0655 -6.0637 4.8210 4.8240 6.7481 6.7538 9.5067 9.5540 9.8858 9.9353 10.2501 10.2644 10.5234 10.5585 10.8536 10.8687 10.9374 10.9670 11.0587 11.1687 11.2312 11.2720 11.3041 11.3157 11.3379 11.3800 11.6359 11.7108 11.8295 11.8742 12.4529 12.4717 12.5621 12.5710 12.8073 12.8354 13.3711 13.3732 13.9524 13.9639 15.7681 15.8254 16.2345 16.2364 16.5627 16.5852 16.9234 17.0003 17.1719 17.2285 17.8435 17.8492 18.1315 18.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1739 ( 4126 PWs) bands (ev): -47.5042 -47.5042 -47.4913 -47.4913 -21.8461 -21.8460 -21.8055 -21.8055 -14.2087 -14.2087 -14.1673 -14.1671 -14.1548 -14.1546 -13.9333 -13.9330 -7.1127 -7.1125 -7.1069 -7.1069 -7.1033 -7.1029 -7.0973 -7.0966 -6.0921 -6.0907 -6.0882 -6.0878 -6.0818 -6.0817 -6.0751 -6.0732 -6.0706 -6.0685 -6.0641 -6.0636 5.0416 5.0447 6.3823 6.3871 9.3107 9.3189 9.8699 9.8742 10.5705 10.5928 10.6655 10.6669 10.8043 10.8161 10.8683 10.8738 11.1227 11.1897 11.2692 11.2734 11.2957 11.3201 11.3636 11.3828 11.5228 11.5811 12.0437 12.0598 12.5280 12.5533 12.6681 12.6758 12.8392 12.8661 13.7007 13.7046 14.2682 14.2726 15.3687 15.4190 15.9453 15.9540 16.2377 16.2620 16.9603 17.0021 17.5965 17.6438 17.8784 17.9474 18.2829 18.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3478 ( 4144 PWs) bands (ev): -47.4978 -47.4978 -47.4978 -47.4978 -21.8257 -21.8257 -21.8257 -21.8257 -14.1878 -14.1878 -14.1878 -14.1878 -14.0466 -14.0466 -14.0463 -14.0463 -7.1106 -7.1106 -7.1104 -7.1104 -7.0994 -7.0994 -7.0989 -7.0989 -6.0905 -6.0905 -6.0891 -6.0891 -6.0794 -6.0794 -6.0780 -6.0780 -6.0661 -6.0661 -6.0654 -6.0654 5.6406 5.6406 5.6444 5.6444 9.5239 9.5239 9.5253 9.5253 10.6906 10.6906 10.7068 10.7068 10.8155 10.8155 10.8166 10.8166 11.2051 11.2051 11.2439 11.2439 11.3354 11.3354 11.3575 11.3575 11.7161 11.7161 11.7444 11.7444 12.8185 12.8185 12.8380 12.8380 13.7125 13.7125 13.7296 13.7296 14.5904 14.5904 14.6180 14.6180 15.8279 15.8279 15.8387 15.8387 17.2595 17.2595 17.2619 17.2619 17.9723 17.9723 17.9792 17.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4148 PWs) bands (ev): -47.5068 -47.5068 -47.4885 -47.4885 -21.8558 -21.8558 -21.7986 -21.7985 -14.2230 -14.2230 -14.2002 -14.2000 -14.1628 -14.1627 -13.8870 -13.8869 -7.1122 -7.1122 -7.1061 -7.1050 -7.1029 -7.1020 -7.0983 -7.0978 -6.0922 -6.0920 -6.0858 -6.0850 -6.0835 -6.0799 -6.0762 -6.0740 -6.0678 -6.0673 -6.0622 -6.0620 5.7801 5.7819 6.5375 6.5394 8.5935 8.6005 10.2693 10.2981 10.4755 10.5300 10.8080 10.8329 10.8629 10.9198 10.9733 11.0009 11.0352 11.1823 11.1880 11.2019 11.2602 11.2650 11.3495 11.3572 11.5858 11.5863 11.6568 11.7303 12.1385 12.1602 12.2180 12.2447 12.6005 12.6011 12.9458 12.9533 13.5258 13.5281 15.5429 15.5743 16.0325 16.0390 16.4939 16.5055 16.7045 16.7197 16.9857 16.9859 17.8408 17.8703 17.9022 17.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1739 ( 4129 PWs) bands (ev): -47.5041 -47.5041 -47.4912 -47.4912 -21.8471 -21.8470 -21.8066 -21.8066 -14.2142 -14.2142 -14.1729 -14.1728 -14.1549 -14.1548 -13.9349 -13.9347 -7.1114 -7.1113 -7.1072 -7.1068 -7.1013 -7.1012 -7.0986 -7.0982 -6.0914 -6.0912 -6.0869 -6.0866 -6.0819 -6.0807 -6.0768 -6.0753 -6.0676 -6.0673 -6.0608 -6.0606 5.9314 5.9330 6.5008 6.5025 8.5807 8.5849 9.5391 9.5476 10.7077 10.7277 10.8267 10.8311 10.8611 10.9102 10.9545 10.9548 11.0496 11.1202 11.1916 11.1947 11.2322 11.2607 11.3657 11.3710 11.5327 11.5428 11.5773 11.5872 12.2294 12.2487 12.5446 12.5518 12.8489 12.8528 13.5338 13.5475 13.8546 13.8625 15.5397 15.5918 16.0609 16.0730 16.3054 16.3463 16.4381 16.4458 16.6285 16.6392 17.7409 17.7421 17.9483 17.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3478 ( 4146 PWs) bands (ev): -47.4977 -47.4977 -47.4977 -47.4977 -21.8267 -21.8267 -21.8267 -21.8267 -14.1933 -14.1933 -14.1933 -14.1933 -14.0475 -14.0475 -14.0473 -14.0473 -7.1093 -7.1093 -7.1093 -7.1093 -7.0997 -7.0997 -7.0994 -7.0994 -6.0893 -6.0893 -6.0885 -6.0885 -6.0805 -6.0805 -6.0796 -6.0796 -6.0628 -6.0628 -6.0624 -6.0624 6.2702 6.2702 6.2717 6.2717 8.8270 8.8270 8.8297 8.8297 10.7703 10.7703 10.7752 10.7752 10.9022 10.9022 10.9214 10.9214 11.1227 11.1227 11.1342 11.1342 11.3135 11.3135 11.3375 11.3375 11.5237 11.5237 11.5276 11.5276 12.4051 12.4051 12.4190 12.4190 13.6938 13.6938 13.7064 13.7064 14.7135 14.7135 14.7369 14.7369 16.2462 16.2462 16.2477 16.2477 16.4663 16.4663 16.4748 16.4748 17.7815 17.7815 17.7826 17.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4127 PWs) bands (ev): -47.5069 -47.5069 -47.4886 -47.4886 -21.8546 -21.8545 -21.7968 -21.7967 -14.2152 -14.2152 -14.1996 -14.1992 -14.1560 -14.1560 -13.8844 -13.8841 -7.1136 -7.1133 -7.1083 -7.1082 -7.1028 -7.1026 -7.0964 -7.0956 -6.0915 -6.0907 -6.0903 -6.0881 -6.0854 -6.0819 -6.0750 -6.0705 -6.0704 -6.0672 -6.0666 -6.0640 4.6020 4.6049 6.7677 6.7743 9.5320 9.5563 10.1031 10.1123 10.1945 10.2168 10.4395 10.4558 10.8274 10.8290 10.9490 10.9975 11.0894 11.0993 11.2519 11.2668 11.2893 11.3469 11.3846 11.3980 11.6471 11.6531 11.8884 11.8934 12.1968 12.2094 12.5953 12.6013 13.2832 13.3320 13.6620 13.6663 14.1440 14.1727 16.0173 16.0476 16.1621 16.1996 16.5910 16.6489 16.8571 16.8676 17.2108 17.2112 17.7426 17.7854 18.0797 18.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1739 ( 4121 PWs) bands (ev): -47.5042 -47.5042 -47.4913 -47.4913 -21.8458 -21.8457 -21.8051 -21.8050 -14.2067 -14.2067 -14.1652 -14.1650 -14.1549 -14.1547 -13.9328 -13.9325 -7.1135 -7.1133 -7.1056 -7.1055 -7.1050 -7.1048 -7.0966 -7.0959 -6.0924 -6.0908 -6.0891 -6.0857 -6.0849 -6.0818 -6.0741 -6.0728 -6.0714 -6.0673 -6.0662 -6.0645 4.8327 4.8359 6.3068 6.3120 9.4548 9.4626 10.1003 10.1133 10.4831 10.4936 10.5816 10.5930 10.7841 10.7871 10.8755 10.9008 11.1246 11.1470 11.2703 11.2708 11.2987 11.3065 11.4196 11.4232 11.5978 11.6338 12.2842 12.3030 12.3541 12.3606 12.4249 12.4439 13.2465 13.2942 13.8840 13.8961 14.4284 14.4433 15.5792 15.6142 15.7568 15.7643 16.1399 16.1542 17.0946 17.1297 17.6523 17.6594 17.9133 17.9404 18.3083 18.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3478 ( 4128 PWs) bands (ev): -47.4978 -47.4978 -47.4978 -47.4978 -21.8253 -21.8253 -21.8252 -21.8252 -14.1864 -14.1864 -14.1853 -14.1853 -14.0463 -14.0463 -14.0458 -14.0458 -7.1118 -7.1118 -7.1090 -7.1090 -7.1006 -7.1006 -7.0983 -7.0983 -6.0912 -6.0912 -6.0880 -6.0880 -6.0792 -6.0792 -6.0776 -6.0776 -6.0679 -6.0679 -6.0663 -6.0663 5.4682 5.4682 5.4769 5.4769 9.7384 9.7384 9.7632 9.7632 10.5964 10.5964 10.6419 10.6419 10.8079 10.8079 10.8298 10.8298 11.1930 11.1930 11.2230 11.2230 11.3353 11.3353 11.3426 11.3426 11.9194 11.9194 11.9617 11.9617 12.7653 12.7653 12.7846 12.7846 13.7169 13.7169 13.7290 13.7290 14.9836 14.9836 15.0984 15.0984 15.3808 15.3808 15.4393 15.4393 17.2893 17.2893 17.4291 17.4291 17.8954 17.8954 17.9876 17.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4127 PWs) bands (ev): -47.5068 -47.5068 -47.4885 -47.4885 -21.8555 -21.8554 -21.7982 -21.7982 -14.2216 -14.2216 -14.1999 -14.1996 -14.1617 -14.1617 -13.8866 -13.8864 -7.1108 -7.1105 -7.1069 -7.1062 -7.1036 -7.1031 -7.0984 -7.0978 -6.0918 -6.0887 -6.0874 -6.0855 -6.0836 -6.0798 -6.0768 -6.0748 -6.0691 -6.0670 -6.0635 -6.0623 5.4298 5.4324 6.7026 6.7049 9.2083 9.2232 9.9968 10.0086 10.2160 10.2399 10.5699 10.5934 10.8965 10.9399 10.9927 11.0306 11.0715 11.1491 11.2028 11.2609 11.2676 11.3354 11.3810 11.3898 11.5523 11.5743 11.6882 11.7710 11.8446 11.8999 11.9680 12.0263 12.7616 12.8532 13.2849 13.2979 14.0589 14.0902 15.7164 15.7370 16.1221 16.1314 16.6543 16.6779 16.8531 16.8889 17.1273 17.1673 17.3364 17.3596 17.7507 17.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1739 ( 4137 PWs) bands (ev): -47.5041 -47.5041 -47.4912 -47.4912 -21.8469 -21.8469 -21.8064 -21.8064 -14.2130 -14.2130 -14.1713 -14.1712 -14.1554 -14.1552 -13.9346 -13.9344 -7.1112 -7.1110 -7.1072 -7.1070 -7.1022 -7.1021 -7.0982 -7.0977 -6.0917 -6.0894 -6.0878 -6.0857 -6.0826 -6.0802 -6.0770 -6.0753 -6.0682 -6.0665 -6.0630 -6.0623 5.6135 5.6161 6.5403 6.5427 9.1001 9.1073 9.5769 9.5863 10.5785 10.5907 10.6598 10.6846 10.8251 10.8606 10.9447 10.9587 11.0718 11.1045 11.2148 11.2458 11.2680 11.2949 11.3400 11.3814 11.4916 11.5202 11.5701 11.5924 11.9740 11.9854 12.3488 12.3587 12.9644 13.0179 13.6591 13.6804 14.3130 14.3473 15.4809 15.5192 15.9618 15.9834 16.4633 16.4901 16.6101 16.6454 17.0136 17.0591 17.7202 17.7366 18.0149 18.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3478 ( 4132 PWs) bands (ev): -47.4977 -47.4977 -47.4977 -47.4977 -21.8265 -21.8265 -21.8263 -21.8263 -14.1931 -14.1931 -14.1907 -14.1907 -14.0477 -14.0477 -14.0468 -14.0468 -7.1116 -7.1116 -7.1076 -7.1076 -7.1010 -7.1010 -7.0979 -7.0979 -6.0909 -6.0909 -6.0868 -6.0868 -6.0804 -6.0804 -6.0778 -6.0778 -6.0651 -6.0651 -6.0635 -6.0635 6.0647 6.0647 6.0941 6.0941 9.1961 9.1961 9.2026 9.2026 10.7127 10.7127 10.7418 10.7418 10.8205 10.8205 10.8582 10.8582 11.1068 11.1068 11.2215 11.2215 11.2782 11.2782 11.3333 11.3333 11.4677 11.4677 11.5194 11.5194 12.2132 12.2132 12.2398 12.2398 13.7849 13.7849 13.8299 13.8299 14.7953 14.7953 14.8517 14.8517 16.0145 16.0145 16.0429 16.0429 16.7109 16.7109 16.7747 16.7747 18.1375 18.1375 18.1853 18.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9100 0.9100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4130 PWs) bands (ev): -47.5067 -47.5067 -47.4885 -47.4885 -21.8561 -21.8561 -21.7986 -21.7986 -14.2242 -14.2242 -14.2001 -14.2001 -14.1644 -14.1643 -13.8874 -13.8874 -7.1121 -7.1116 -7.1056 -7.1046 -7.1035 -7.1023 -7.0982 -7.0978 -6.0923 -6.0896 -6.0877 -6.0850 -6.0815 -6.0798 -6.0773 -6.0763 -6.0673 -6.0654 -6.0615 -6.0614 6.2531 6.2541 6.3745 6.3753 8.5745 8.5761 10.1725 10.1826 10.4366 10.4378 10.5540 10.5672 10.8799 10.9046 10.9750 11.0170 11.0764 11.0783 11.1453 11.1487 11.2528 11.2736 11.3661 11.3873 11.4756 11.5263 11.5999 11.6425 11.8366 11.8481 12.3238 12.3863 12.5099 12.5563 12.8550 12.8761 14.1821 14.2165 15.5928 15.6163 15.9161 15.9178 16.1872 16.1990 16.8536 16.8584 17.0743 17.1009 17.7030 17.7232 17.9819 17.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1739 ( 4144 PWs) bands (ev): -47.5041 -47.5041 -47.4912 -47.4912 -21.8474 -21.8474 -21.8070 -21.8070 -14.2157 -14.2157 -14.1739 -14.1739 -14.1556 -14.1555 -13.9354 -13.9354 -7.1115 -7.1111 -7.1058 -7.1057 -7.1024 -7.1021 -7.0984 -7.0981 -6.0911 -6.0896 -6.0877 -6.0843 -6.0821 -6.0806 -6.0778 -6.0763 -6.0671 -6.0661 -6.0609 -6.0608 6.3277 6.3283 6.4405 6.4412 8.5918 8.5930 9.5476 9.5507 10.4503 10.4580 10.7271 10.7520 10.8480 10.8570 10.9461 10.9555 11.0260 11.0355 11.1743 11.1755 11.2453 11.2499 11.3777 11.3811 11.4735 11.4835 11.5586 11.5670 11.8654 11.8700 12.1798 12.2106 13.0628 13.1031 13.4377 13.4555 14.3548 14.3947 15.5967 15.6129 15.8237 15.8274 16.2937 16.3077 16.5008 16.5074 16.9256 16.9402 17.7183 17.7370 17.9169 17.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3478 ( 4142 PWs) bands (ev): -47.4976 -47.4976 -47.4976 -47.4976 -21.8271 -21.8271 -21.8268 -21.8268 -14.1961 -14.1961 -14.1932 -14.1932 -14.0483 -14.0483 -14.0472 -14.0472 -7.1106 -7.1106 -7.1064 -7.1064 -7.1016 -7.1016 -7.0986 -7.0986 -6.0895 -6.0895 -6.0855 -6.0855 -6.0819 -6.0819 -6.0790 -6.0790 -6.0635 -6.0635 -6.0625 -6.0625 6.4325 6.4325 6.4861 6.4861 8.8183 8.8183 8.8636 8.8636 10.6658 10.6658 10.7141 10.7141 10.8046 10.8046 10.8498 10.8498 11.0276 11.0276 11.1720 11.1720 11.2593 11.2593 11.3625 11.3625 11.4640 11.4640 11.5333 11.5333 11.9685 11.9685 12.0071 12.0071 13.7276 13.7276 13.7907 13.7907 14.8836 14.8836 14.9291 14.9291 16.1668 16.1668 16.1888 16.1888 16.5890 16.5890 16.6457 16.6457 17.9287 17.9287 17.9674 17.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4935 0.4935 0.0332 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4121 PWs) bands (ev): -47.5067 -47.5067 -47.4885 -47.4885 -21.8559 -21.8559 -21.7989 -21.7989 -14.2249 -14.2249 -14.1998 -14.1997 -14.1650 -14.1649 -13.8879 -13.8878 -7.1114 -7.1111 -7.1053 -7.1049 -7.1030 -7.1028 -7.0990 -7.0980 -6.0912 -6.0884 -6.0876 -6.0836 -6.0814 -6.0804 -6.0797 -6.0777 -6.0669 -6.0640 -6.0619 -6.0611 6.1926 6.1937 6.6148 6.6156 9.0750 9.0759 9.5061 9.5121 9.9983 10.0039 10.6069 10.6702 10.8710 10.8947 10.9503 11.0051 11.0481 11.0775 11.1791 11.1929 11.2940 11.2984 11.3345 11.3845 11.3965 11.4096 11.6128 11.6371 11.6933 11.6977 12.3341 12.3762 12.8012 12.8394 12.8647 12.9275 14.5770 14.5931 15.6280 15.6722 15.9295 15.9326 16.0448 16.0482 16.9947 16.9992 17.3100 17.3583 17.5219 17.5429 17.8126 17.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1739 ( 4124 PWs) bands (ev): -47.5041 -47.5041 -47.4912 -47.4912 -21.8474 -21.8474 -21.8070 -21.8070 -14.2163 -14.2162 -14.1740 -14.1739 -14.1561 -14.1560 -13.9356 -13.9355 -7.1112 -7.1110 -7.1053 -7.1049 -7.1028 -7.1027 -7.0988 -7.0981 -6.0902 -6.0887 -6.0868 -6.0833 -6.0819 -6.0804 -6.0789 -6.0782 -6.0668 -6.0637 -6.0629 -6.0617 6.2955 6.2964 6.6142 6.6149 9.1855 9.1882 9.2827 9.2857 9.9251 9.9265 10.6208 10.6438 10.8144 10.8154 10.8796 10.9130 11.0495 11.0590 11.1759 11.1817 11.2779 11.2781 11.3511 11.3784 11.4061 11.4450 11.5594 11.5695 11.6381 11.6461 12.2568 12.2596 13.0998 13.1270 13.2884 13.2974 14.8510 14.8661 15.4312 15.4478 15.7551 15.7718 16.3630 16.3642 16.7699 16.7787 17.2422 17.2838 17.5366 17.5539 18.2332 18.2383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9143 0.7789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3478 ( 4112 PWs) bands (ev): -47.4976 -47.4976 -47.4976 -47.4976 -21.8271 -21.8271 -21.8266 -21.8266 -14.1972 -14.1972 -14.1929 -14.1929 -14.0486 -14.0486 -14.0471 -14.0471 -7.1109 -7.1109 -7.1050 -7.1050 -7.1026 -7.1026 -7.0984 -7.0984 -6.0887 -6.0887 -6.0845 -6.0845 -6.0824 -6.0824 -6.0778 -6.0778 -6.0649 -6.0649 -6.0632 -6.0632 6.4690 6.4690 6.5485 6.5485 9.1010 9.1010 9.1665 9.1665 10.2608 10.2608 10.3668 10.3668 10.7866 10.7866 10.7932 10.7932 11.0446 11.0446 11.1607 11.1607 11.2638 11.2638 11.3642 11.3642 11.4290 11.4290 11.5238 11.5238 11.7474 11.7474 11.8068 11.8068 13.7421 13.7421 13.8040 13.8040 14.9825 14.9825 15.0218 15.0218 16.0569 16.0569 16.0809 16.0809 16.8376 16.8376 16.8767 16.8767 17.8946 17.8946 17.9390 17.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8832 ev ! total energy = -821.74887504 Ry Harris-Foulkes estimate = -821.74887504 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -184.00888383 Ry hartree contribution = 159.92220741 Ry xc contribution = -268.85314166 Ry ewald contribution = -528.80890615 Ry smearing contrib. (-TS) = -0.00015081 Ry convergence has been achieved in 9 iterations Writing output data file HfCuSn.save init_run : 3.41s CPU 4.27s WALL ( 1 calls) electrons : 93.72s CPU 98.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 3.32s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 80.03s CPU 84.06s WALL ( 10 calls) sum_band : 12.32s CPU 13.02s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.14s CPU 1.19s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 504 calls) cegterg : 78.27s CPU 82.22s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.82s WALL ( 240 calls) addusdens : 0.44s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 50.56s CPU 53.39s WALL ( 1001 calls) s_psi : 2.75s CPU 2.78s WALL ( 1001 calls) g_psi : 0.03s CPU 0.03s WALL ( 737 calls) cdiaghg : 17.76s CPU 18.19s WALL ( 953 calls) cegterg:over : 4.10s CPU 4.44s WALL ( 737 calls) cegterg:upda : 0.54s CPU 0.75s WALL ( 737 calls) cegterg:last : 0.28s CPU 0.36s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 44.93s CPU 47.12s WALL ( 1001 calls) h_psi:vnl : 5.62s CPU 6.23s WALL ( 1001 calls) add_vuspsi : 2.62s CPU 2.82s WALL ( 1001 calls) General routines calbec : 4.18s CPU 4.73s WALL ( 1241 calls) fft : 0.26s CPU 0.30s WALL ( 304 calls) ffts : 0.07s CPU 0.08s WALL ( 80 calls) fftw : 53.30s CPU 55.55s WALL ( 262980 calls) interpolate : 0.11s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 50.10s CPU 47.22s WALL ( 263364 calls) PWSCF : 1m47.59s CPU 1m55.65s WALL This run was terminated on: 2:56:31 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=