Program PWSCF v.5.1.1 starts on 21Jun2015 at 7:27:40 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 27 8 2431 1069 164 Max 48 28 9 2438 1084 170 Sum 2289 1321 385 116885 51651 8055 bravais-lattice index = 14 lattice parameter (alat) = 9.4297 a.u. unit-cell volume = 1186.3212 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.429733 celldm(2)= 1.000000 celldm(3)= 1.414830 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414830 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706799 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) 8 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 ) ( 0.7074148 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3537074 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3537074 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7074148 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3537074 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3537074 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 -E -1 -2C4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1766997), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3533994), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1766997), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3533994), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1766997), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3533994), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1766997), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3533994), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1766997), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3533994), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1766997), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3533994), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1766997), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3533994), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1766997), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3533994), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1766997), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3533994), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1766997), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3533994), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 116885 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 51651 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 292, 76) NL pseudopotentials 0.37 Mb ( 146, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2433) G-vector shells 0.01 Mb ( 1153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 292, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99719, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 44.3 secs per-process dynamical memory: 34.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 61.0 secs total energy = -305.59670911 Ry Harris-Foulkes estimate = -307.09527610 Ry estimated scf accuracy < 3.56790436 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -306.33801924 Ry Harris-Foulkes estimate = -306.39131178 Ry estimated scf accuracy < 0.18641588 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 4.6 total cpu time spent up to now is 108.1 secs total energy = -306.43103689 Ry Harris-Foulkes estimate = -306.45040298 Ry estimated scf accuracy < 0.05736064 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 3.8 total cpu time spent up to now is 131.6 secs total energy = -306.43817030 Ry Harris-Foulkes estimate = -306.45558479 Ry estimated scf accuracy < 0.05000174 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 143.3 secs total energy = -306.43372316 Ry Harris-Foulkes estimate = -306.44063326 Ry estimated scf accuracy < 0.01149836 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 169.0 secs total energy = -306.44300474 Ry Harris-Foulkes estimate = -306.44586049 Ry estimated scf accuracy < 0.01085514 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 181.4 secs total energy = -306.44083808 Ry Harris-Foulkes estimate = -306.44326143 Ry estimated scf accuracy < 0.00498833 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 3.0 total cpu time spent up to now is 204.8 secs total energy = -306.44292566 Ry Harris-Foulkes estimate = -306.44296859 Ry estimated scf accuracy < 0.00052101 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 1.2 total cpu time spent up to now is 219.2 secs total energy = -306.44282116 Ry Harris-Foulkes estimate = -306.44293036 Ry estimated scf accuracy < 0.00041506 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 231.6 secs total energy = -306.44278796 Ry Harris-Foulkes estimate = -306.44284013 Ry estimated scf accuracy < 0.00013687 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 3.2 total cpu time spent up to now is 252.5 secs total energy = -306.44282666 Ry Harris-Foulkes estimate = -306.44282654 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.2 total cpu time spent up to now is 280.9 secs total energy = -306.44282660 Ry Harris-Foulkes estimate = -306.44282706 Ry estimated scf accuracy < 0.00000075 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.1 total cpu time spent up to now is 308.5 secs total energy = -306.44282683 Ry Harris-Foulkes estimate = -306.44282696 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.2 total cpu time spent up to now is 325.5 secs total energy = -306.44282686 Ry Harris-Foulkes estimate = -306.44282686 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 3.1 total cpu time spent up to now is 344.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6465 PWs) bands (ev): -17.2065 -17.2065 -16.2973 -16.2973 -16.2970 -16.2970 -15.2725 -15.2725 -15.1955 -15.1955 -15.0787 -15.0787 -15.0648 -15.0648 -14.7886 -14.7886 -7.5798 -7.5798 -5.3560 -5.3560 -5.3504 -5.3504 -3.4009 -3.4009 -3.2019 -3.2019 -3.0997 -3.0997 -3.0567 -3.0567 -1.8849 -1.8849 -1.2120 -1.2120 -0.9742 -0.9742 -0.9569 -0.9569 -0.6299 -0.6299 -0.0427 -0.0427 0.5295 0.5295 0.5317 0.5317 0.6658 0.6658 0.6948 0.6948 0.7068 0.7068 0.8642 0.8642 0.8887 0.8887 0.8922 0.8922 1.2658 1.2658 1.2708 1.2708 1.7847 1.7847 5.0213 5.0213 8.1370 8.1370 8.1458 8.1458 9.5574 9.5574 9.8937 9.8937 9.9181 9.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1767 ( 6449 PWs) bands (ev): -17.1411 -17.1411 -16.6595 -16.6594 -15.9094 -15.9091 -15.2922 -15.2911 -15.2637 -15.2584 -15.1669 -15.1545 -14.9778 -14.9635 -14.8150 -14.8086 -7.4017 -7.4004 -6.1855 -6.1812 -4.5488 -4.5436 -3.5321 -3.5298 -3.3193 -3.2833 -3.2770 -3.2473 -2.7348 -2.6962 -1.9599 -1.9561 -1.0991 -1.0793 -0.9817 -0.9684 -0.8935 -0.8701 -0.7818 -0.7794 0.1147 0.1209 0.3334 0.3366 0.5580 0.5655 0.6182 0.6185 0.6560 0.6652 0.7981 0.7999 0.8209 0.8292 0.8333 0.8374 0.8462 0.8602 1.1014 1.1124 1.3974 1.3991 1.7138 1.7142 5.4039 5.4042 7.3082 7.3119 8.7233 8.7496 9.4770 9.5001 9.5116 9.5792 9.9731 10.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3534 ( 6414 PWs) bands (ev): -16.9518 -16.9518 -16.9518 -16.9518 -15.5517 -15.5517 -15.5512 -15.5512 -15.2297 -15.2297 -15.2199 -15.2199 -14.8828 -14.8828 -14.8712 -14.8712 -6.9055 -6.9055 -6.9028 -6.9028 -3.9119 -3.9119 -3.9100 -3.9100 -3.3659 -3.3659 -3.3269 -3.3269 -2.2959 -2.2959 -2.2728 -2.2728 -0.9125 -0.9125 -0.8950 -0.8950 -0.8826 -0.8826 -0.8823 -0.8823 0.1999 0.1999 0.2049 0.2049 0.5176 0.5176 0.5193 0.5193 0.6707 0.6707 0.6739 0.6739 0.8845 0.8845 0.9007 0.9007 0.9228 0.9228 0.9333 0.9333 1.5486 1.5486 1.5490 1.5490 6.2917 6.2917 6.2939 6.2939 9.2035 9.2035 9.2369 9.2369 9.7397 9.7397 9.8117 9.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0000 ( 6477 PWs) bands (ev): -17.1437 -17.1437 -16.3474 -16.3463 -16.2282 -16.2274 -15.2825 -15.2747 -15.2187 -15.2075 -15.1745 -15.1731 -15.0600 -15.0511 -14.8232 -14.8188 -7.4401 -7.4389 -5.5411 -5.5329 -5.1966 -5.1933 -3.4109 -3.3527 -3.3167 -3.2990 -3.1487 -3.1400 -2.9669 -2.9245 -1.9343 -1.9186 -1.2821 -1.2747 -0.8676 -0.8598 -0.8334 -0.8239 -0.6018 -0.6010 -0.0422 -0.0400 0.3827 0.3892 0.4943 0.4996 0.6020 0.6076 0.6969 0.6978 0.7508 0.7527 0.7934 0.7968 0.9263 0.9346 0.9418 0.9551 1.1935 1.1947 1.2835 1.2882 1.7126 1.7133 5.3646 5.3657 7.9988 8.0009 8.2307 8.2318 9.4962 9.5216 9.8187 9.8270 9.9592 10.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1767 ( 6473 PWs) bands (ev): -17.0816 -17.0816 -16.6301 -16.6297 -15.9269 -15.9246 -15.3614 -15.3532 -15.2670 -15.2571 -15.1595 -15.1462 -15.0152 -15.0031 -14.8488 -14.8415 -7.2752 -7.2738 -6.1571 -6.1527 -4.6117 -4.5980 -3.6907 -3.6530 -3.2256 -3.1821 -3.1450 -3.1133 -2.8066 -2.7758 -2.0256 -2.0114 -1.2135 -1.2009 -0.8930 -0.8794 -0.7972 -0.7800 -0.6649 -0.6519 0.0607 0.0654 0.2400 0.2454 0.4788 0.4813 0.5247 0.5295 0.6741 0.6797 0.7668 0.7686 0.8460 0.8504 0.8979 0.9078 0.9359 0.9517 1.1093 1.1161 1.3697 1.3725 1.6623 1.6634 5.6813 5.6830 7.3456 7.3480 8.6987 8.7196 9.3800 9.4207 9.6542 9.7055 10.1000 10.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.3534 ( 6476 PWs) bands (ev): -16.9031 -16.9031 -16.9026 -16.9026 -15.6059 -15.6059 -15.6007 -15.6007 -15.2206 -15.2206 -15.2070 -15.2070 -14.9198 -14.9198 -14.9076 -14.9076 -6.8175 -6.8175 -6.8144 -6.8144 -4.0559 -4.0559 -4.0284 -4.0284 -3.2249 -3.2249 -3.1754 -3.1754 -2.3736 -2.3736 -2.3464 -2.3464 -1.0520 -1.0520 -1.0371 -1.0371 -0.6828 -0.6828 -0.6606 -0.6606 0.0963 0.0963 0.1027 0.1027 0.4698 0.4698 0.4769 0.4769 0.7026 0.7026 0.7109 0.7109 0.8603 0.8603 0.8705 0.8705 1.0187 1.0187 1.0253 1.0253 1.5218 1.5218 1.5238 1.5238 6.4482 6.4482 6.4509 6.4509 9.1663 9.1663 9.1972 9.1972 9.8226 9.8226 9.8932 9.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 6440 PWs) bands (ev): -16.9699 -16.9697 -16.4997 -16.4985 -16.0322 -16.0308 -15.4321 -15.4307 -15.2920 -15.2792 -15.2529 -15.2387 -15.0246 -15.0123 -14.8992 -14.8901 -7.0630 -7.0597 -5.9936 -5.9845 -4.7884 -4.7825 -3.7554 -3.7416 -3.3308 -3.2701 -3.1585 -3.1156 -2.6556 -2.6069 -2.0794 -2.0501 -1.2804 -1.2743 -0.8482 -0.8449 -0.5738 -0.5655 -0.4645 -0.4612 -0.0965 -0.0957 0.1912 0.1993 0.3105 0.3215 0.4201 0.4300 0.6027 0.6043 0.6745 0.6789 0.8971 0.8997 1.0281 1.0405 1.0794 1.0914 1.1452 1.1458 1.3315 1.3387 1.5478 1.5490 6.1382 6.1417 7.6019 7.6073 8.5512 8.5525 9.3828 9.4119 9.7260 9.7441 9.9211 9.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1767 ( 6461 PWs) bands (ev): -16.9214 -16.9213 -16.6085 -16.6079 -15.9240 -15.9215 -15.5456 -15.5414 -15.2624 -15.2482 -15.1819 -15.1774 -15.0311 -15.0248 -14.9238 -14.9137 -6.9469 -6.9441 -6.2275 -6.2224 -4.5844 -4.5721 -3.9599 -3.9391 -3.1224 -3.0701 -3.0535 -3.0157 -2.7115 -2.6711 -2.1885 -2.1615 -1.2532 -1.2458 -0.9586 -0.9538 -0.5405 -0.5254 -0.4236 -0.4080 -0.0772 -0.0735 0.1050 0.1137 0.2217 0.2254 0.3766 0.3851 0.6658 0.6692 0.8031 0.8053 0.9150 0.9220 0.9853 0.9937 1.0564 1.0588 1.0922 1.0956 1.3770 1.3828 1.5481 1.5483 6.3340 6.3385 7.3524 7.3544 8.7421 8.7482 9.2785 9.3132 9.7667 9.7934 10.0305 10.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3534 ( 6456 PWs) bands (ev): -16.7877 -16.7877 -16.7871 -16.7871 -15.7325 -15.7325 -15.7283 -15.7283 -15.1948 -15.1948 -15.1817 -15.1817 -14.9888 -14.9888 -14.9776 -14.9776 -6.6329 -6.6329 -6.6300 -6.6300 -4.2556 -4.2556 -4.2357 -4.2357 -2.9801 -2.9801 -2.9336 -2.9336 -2.5212 -2.5212 -2.4898 -2.4898 -1.1427 -1.1427 -1.1350 -1.1350 -0.4376 -0.4376 -0.4170 -0.4170 -0.0409 -0.0409 -0.0341 -0.0341 0.2647 0.2647 0.2722 0.2722 0.8177 0.8177 0.8253 0.8253 0.9580 0.9580 0.9646 0.9646 0.9996 0.9996 1.0080 1.0080 1.4881 1.4881 1.4911 1.4911 6.8210 6.8210 6.8248 6.8248 9.0837 9.0837 9.1041 9.1041 9.8610 9.8610 9.9078 9.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 6460 PWs) bands (ev): -16.7307 -16.7307 -16.7300 -16.7300 -15.7457 -15.7457 -15.7442 -15.7442 -15.2833 -15.2833 -15.2683 -15.2683 -14.9714 -14.9714 -14.9594 -14.9594 -6.5445 -6.5445 -6.5381 -6.5381 -4.2699 -4.2699 -4.2611 -4.2611 -3.2274 -3.2274 -3.1703 -3.1703 -2.3218 -2.3218 -2.2806 -2.2806 -1.0915 -1.0915 -1.0880 -1.0880 -0.3308 -0.3308 -0.3227 -0.3227 -0.1383 -0.1383 -0.1219 -0.1219 0.3212 0.3212 0.3317 0.3317 0.5921 0.5921 0.5948 0.5948 1.0428 1.0428 1.0468 1.0468 1.1253 1.1253 1.1364 1.1364 1.4050 1.4050 1.4115 1.4115 6.9629 6.9629 6.9689 6.9689 9.0589 9.0589 9.0640 9.0640 9.7374 9.7374 9.7459 9.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1767 ( 6436 PWs) bands (ev): -16.7235 -16.7235 -16.7230 -16.7230 -15.7805 -15.7805 -15.7785 -15.7785 -15.2336 -15.2336 -15.2200 -15.2200 -14.9926 -14.9926 -14.9813 -14.9813 -6.5401 -6.5401 -6.5353 -6.5353 -4.3101 -4.3101 -4.2977 -4.2977 -3.0817 -3.0817 -3.0248 -3.0248 -2.4260 -2.4260 -2.3824 -2.3824 -1.1337 -1.1337 -1.1304 -1.1304 -0.2992 -0.2992 -0.2909 -0.2909 -0.1351 -0.1351 -0.1173 -0.1173 0.2241 0.2241 0.2357 0.2357 0.6875 0.6875 0.6927 0.6927 1.0213 1.0213 1.0254 1.0254 1.1064 1.1064 1.1148 1.1148 1.4334 1.4334 1.4369 1.4369 7.0068 7.0068 7.0124 7.0124 9.0355 9.0355 9.0537 9.0537 9.7890 9.7890 9.8017 9.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.3534 ( 6428 PWs) bands (ev): -16.7159 -16.7159 -16.7159 -16.7159 -15.8106 -15.8106 -15.8106 -15.8106 -15.1719 -15.1719 -15.1719 -15.1719 -15.0180 -15.0180 -15.0180 -15.0180 -6.5340 -6.5340 -6.5340 -6.5340 -4.3385 -4.3385 -4.3385 -4.3385 -2.8181 -2.8181 -2.8181 -2.8181 -2.6017 -2.6017 -2.6017 -2.6017 -1.1728 -1.1728 -1.1728 -1.1728 -0.2502 -0.2502 -0.2502 -0.2502 -0.1262 -0.1262 -0.1262 -0.1262 0.1373 0.1373 0.1373 0.1373 0.8508 0.8508 0.8508 0.8508 0.9147 0.9147 0.9147 0.9147 1.0960 1.0960 1.0960 1.0960 1.4657 1.4657 1.4657 1.4657 7.0549 7.0549 7.0549 7.0549 9.0227 9.0227 9.0227 9.0227 9.8521 9.8521 9.8521 9.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.0000 ( 6433 PWs) bands (ev): -17.0806 -17.0806 -16.2941 -16.2875 -16.2665 -16.2621 -15.2885 -15.2792 -15.2502 -15.2477 -15.2264 -15.2184 -15.0774 -15.0655 -14.8592 -14.8535 -7.3030 -7.3017 -5.4797 -5.4543 -5.3153 -5.3024 -3.5423 -3.5381 -3.3297 -3.2891 -3.1329 -3.0957 -2.7835 -2.7457 -1.9899 -1.9723 -1.2143 -1.2077 -0.8542 -0.8504 -0.8351 -0.8280 -0.5588 -0.5560 -0.0541 -0.0525 0.3295 0.3304 0.4563 0.4636 0.6161 0.6188 0.6339 0.6393 0.7524 0.7528 0.7650 0.7682 0.9412 0.9436 0.9991 1.0014 1.1984 1.1996 1.2456 1.2539 1.6523 1.6540 5.6645 5.6650 8.0463 8.0697 8.0989 8.1211 9.3485 9.3764 9.7816 9.8037 10.1875 10.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.1767 ( 6470 PWs) bands (ev): -17.0215 -17.0214 -16.5930 -16.5924 -15.9490 -15.9466 -15.4155 -15.4081 -15.2690 -15.2577 -15.1585 -15.1478 -15.0551 -15.0448 -14.8853 -14.8774 -7.1491 -7.1478 -6.1046 -6.0994 -4.7108 -4.6984 -3.8219 -3.7932 -3.1407 -3.1001 -3.0583 -3.0536 -2.7531 -2.7353 -2.0748 -2.0581 -1.1975 -1.1863 -0.9057 -0.8942 -0.7720 -0.7554 -0.5872 -0.5727 -0.0136 -0.0085 0.1727 0.1782 0.4920 0.4934 0.5102 0.5140 0.6052 0.6115 0.7399 0.7417 0.8981 0.9005 0.9304 0.9437 0.9695 0.9737 1.1274 1.1332 1.3457 1.3498 1.6219 1.6231 5.9319 5.9339 7.3913 7.3938 8.6468 8.6623 9.2932 9.3298 9.7273 9.7743 10.1893 10.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.3534 ( 6466 PWs) bands (ev): -16.8520 -16.8520 -16.8513 -16.8513 -15.6510 -15.6510 -15.6456 -15.6456 -15.2165 -15.2165 -15.2021 -15.2021 -14.9593 -14.9593 -14.9467 -14.9467 -6.7222 -6.7222 -6.7188 -6.7188 -4.1919 -4.1919 -4.1677 -4.1677 -3.0909 -3.0909 -3.0454 -3.0454 -2.4104 -2.4104 -2.3818 -2.3818 -1.0736 -1.0736 -1.0592 -1.0592 -0.6274 -0.6274 -0.6039 -0.6039 0.0082 0.0082 0.0158 0.0158 0.5184 0.5184 0.5215 0.5215 0.6018 0.6018 0.6148 0.6148 0.9372 0.9372 0.9481 0.9481 1.0380 1.0380 1.0478 1.0478 1.5052 1.5052 1.5074 1.5074 6.5970 6.5970 6.6006 6.6006 9.1074 9.1074 9.1350 9.1350 9.8783 9.8783 9.9471 9.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.0000 ( 6459 PWs) bands (ev): -16.9060 -16.9058 -16.4334 -16.4316 -16.0801 -16.0795 -15.4854 -15.4849 -15.2957 -15.2842 -15.2608 -15.2484 -15.0577 -15.0455 -14.9378 -14.9291 -6.9340 -6.9310 -5.8813 -5.8689 -4.9774 -4.9761 -3.9874 -3.9852 -3.1964 -3.1530 -3.0440 -3.0084 -2.4964 -2.4526 -2.0751 -2.0501 -1.2053 -1.1985 -0.9537 -0.9500 -0.5991 -0.5918 -0.4636 -0.4600 -0.1534 -0.1493 0.1820 0.1909 0.3284 0.3344 0.4207 0.4263 0.5832 0.5905 0.6533 0.6664 0.8894 0.8931 1.0324 1.0388 1.1129 1.1223 1.1707 1.1731 1.2980 1.3050 1.5138 1.5164 6.3537 6.3568 7.6932 7.6982 8.3563 8.3664 9.1387 9.1608 9.7781 9.7978 10.0402 10.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.1767 ( 6452 PWs) bands (ev): -16.8592 -16.8590 -16.5509 -16.5500 -15.9621 -15.9602 -15.5893 -15.5856 -15.2664 -15.2531 -15.1920 -15.1854 -15.0732 -15.0653 -14.9636 -14.9538 -6.8210 -6.8186 -6.1210 -6.1143 -4.7650 -4.7580 -4.1463 -4.1313 -3.0024 -2.9847 -2.9516 -2.9439 -2.5646 -2.5270 -2.1687 -2.1455 -1.2095 -1.2000 -1.0047 -1.0013 -0.5837 -0.5688 -0.4454 -0.4265 -0.1822 -0.1760 0.0763 0.0843 0.2913 0.2941 0.4192 0.4266 0.6033 0.6103 0.7800 0.7868 0.8616 0.8624 1.0087 1.0159 1.0961 1.1019 1.1327 1.1401 1.3695 1.3741 1.5296 1.5308 6.5270 6.5312 7.4373 7.4389 8.6042 8.6094 9.1228 9.1496 9.7965 9.8305 10.0441 10.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.3534 ( 6432 PWs) bands (ev): -16.7294 -16.7294 -16.7286 -16.7286 -15.7699 -15.7699 -15.7663 -15.7663 -15.1996 -15.1996 -15.1867 -15.1867 -15.0334 -15.0334 -15.0220 -15.0220 -6.5168 -6.5168 -6.5135 -6.5135 -4.4339 -4.4339 -4.4193 -4.4193 -2.8508 -2.8508 -2.8158 -2.8158 -2.4710 -2.4710 -2.4448 -2.4448 -1.1356 -1.1356 -1.1259 -1.1259 -0.4940 -0.4940 -0.4718 -0.4718 -0.1157 -0.1157 -0.1085 -0.1085 0.3452 0.3452 0.3529 0.3529 0.7121 0.7121 0.7222 0.7222 0.9489 0.9489 0.9561 0.9561 1.0897 1.0897 1.0954 1.0954 1.4880 1.4880 1.4903 1.4903 6.9574 6.9574 6.9620 6.9620 8.9697 8.9697 8.9879 8.9879 9.8950 9.8950 9.9457 9.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.0000 ( 6448 PWs) bands (ev): -16.6655 -16.6655 -16.6645 -16.6645 -15.7958 -15.7958 -15.7936 -15.7936 -15.2874 -15.2874 -15.2743 -15.2743 -15.0093 -15.0093 -14.9982 -14.9982 -6.4256 -6.4256 -6.4182 -6.4182 -4.4939 -4.4939 -4.4799 -4.4799 -3.0761 -3.0761 -3.0272 -3.0272 -2.2225 -2.2225 -2.1838 -2.1838 -1.1226 -1.1226 -1.1182 -1.1182 -0.3713 -0.3713 -0.3644 -0.3644 -0.1890 -0.1890 -0.1728 -0.1728 0.3539 0.3539 0.3644 0.3644 0.5771 0.5771 0.5886 0.5886 1.0044 1.0044 1.0082 1.0082 1.1846 1.1846 1.1913 1.1913 1.3832 1.3832 1.3900 1.3900 7.0972 7.0972 7.1077 7.1077 8.7775 8.7775 8.8131 8.8131 9.8109 9.8109 9.8340 9.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.1767 ( 6452 PWs) bands (ev): -16.6585 -16.6585 -16.6576 -16.6576 -15.8243 -15.8243 -15.8220 -15.8220 -15.2419 -15.2419 -15.2290 -15.2290 -15.0337 -15.0337 -15.0225 -15.0225 -6.4149 -6.4149 -6.4091 -6.4091 -4.5253 -4.5253 -4.5126 -4.5126 -2.9487 -2.9487 -2.8995 -2.8995 -2.3250 -2.3250 -2.2847 -2.2847 -1.1430 -1.1430 -1.1383 -1.1383 -0.4101 -0.4101 -0.4019 -0.4019 -0.1529 -0.1529 -0.1387 -0.1387 0.2862 0.2862 0.2963 0.2963 0.6553 0.6553 0.6656 0.6656 0.9665 0.9665 0.9712 0.9712 1.1749 1.1749 1.1800 1.1800 1.4313 1.4313 1.4351 1.4351 7.1403 7.1403 7.1494 7.1494 8.8241 8.8241 8.8528 8.8528 9.8491 9.8491 9.8722 9.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.3534 ( 6448 PWs) bands (ev): -16.6511 -16.6511 -16.6506 -16.6506 -15.8496 -15.8496 -15.8495 -15.8495 -15.1787 -15.1787 -15.1783 -15.1783 -15.0670 -15.0670 -15.0657 -15.0657 -6.4028 -6.4028 -6.4009 -6.4009 -4.5501 -4.5501 -4.5496 -4.5496 -2.7107 -2.7107 -2.7069 -2.7069 -2.5001 -2.5001 -2.4947 -2.4947 -1.1653 -1.1653 -1.1640 -1.1640 -0.4030 -0.4030 -0.3953 -0.3953 -0.1568 -0.1568 -0.1568 -0.1568 0.2291 0.2291 0.2355 0.2355 0.8183 0.8183 0.8198 0.8198 0.8505 0.8505 0.8515 0.8515 1.1663 1.1663 1.1684 1.1684 1.4760 1.4760 1.4771 1.4771 7.1883 7.1883 7.1901 7.1901 8.8753 8.8753 8.8829 8.8829 9.9069 9.9069 9.9236 9.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.0000 ( 6448 PWs) bands (ev): -16.7285 -16.7284 -16.2877 -16.2809 -16.1942 -16.1889 -15.6735 -15.6732 -15.3002 -15.2915 -15.2784 -15.2701 -15.0892 -15.0797 -15.0146 -15.0074 -6.5889 -6.5867 -5.7513 -5.7312 -5.2387 -5.2250 -4.4434 -4.4424 -2.9646 -2.9295 -2.8544 -2.8294 -2.1988 -2.1622 -2.0258 -2.0083 -1.1563 -1.1557 -1.1371 -1.1299 -0.5291 -0.5268 -0.4857 -0.4839 -0.2858 -0.2771 0.1059 0.1073 0.3604 0.3623 0.3742 0.3752 0.4173 0.4181 0.5131 0.5146 1.0184 1.0201 1.1382 1.1455 1.1566 1.1568 1.2392 1.2453 1.2683 1.2723 1.4449 1.4473 6.8521 6.8540 7.8209 7.8480 8.0629 8.1009 8.8599 8.8649 9.7832 9.7986 9.8508 9.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.1767 ( 6444 PWs) bands (ev): -16.6895 -16.6892 -16.4249 -16.4233 -16.0527 -16.0515 -15.7438 -15.7413 -15.2707 -15.2598 -15.2266 -15.2171 -15.1174 -15.1080 -15.0421 -15.0335 -6.4912 -6.4894 -5.9311 -5.9208 -5.0721 -5.0656 -4.5577 -4.5489 -2.8140 -2.7824 -2.7709 -2.7473 -2.2998 -2.2684 -2.1083 -2.0921 -1.1803 -1.1671 -1.1112 -1.1093 -0.6266 -0.6178 -0.4770 -0.4632 -0.3178 -0.3073 0.0272 0.0378 0.3650 0.3721 0.3863 0.3965 0.4656 0.4738 0.6191 0.6244 0.8953 0.8984 1.0317 1.0346 1.1959 1.1971 1.2420 1.2475 1.3816 1.3841 1.4840 1.4847 6.9907 6.9949 7.6299 7.6354 8.3429 8.3581 8.8679 8.8801 9.7980 9.8329 9.9183 9.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.3534 ( 6440 PWs) bands (ev): -16.5806 -16.5806 -16.5796 -16.5796 -15.8875 -15.8875 -15.8852 -15.8852 -15.2036 -15.2036 -15.1927 -15.1927 -15.1146 -15.1146 -15.1041 -15.1041 -6.2384 -6.2384 -6.2347 -6.2347 -4.8021 -4.8021 -4.7944 -4.7944 -2.6000 -2.6000 -2.5805 -2.5805 -2.3761 -2.3761 -2.3578 -2.3578 -1.1371 -1.1371 -1.1275 -1.1275 -0.6231 -0.6231 -0.6040 -0.6040 -0.1634 -0.1634 -0.1583 -0.1583 0.3928 0.3928 0.3986 0.3986 0.6164 0.6164 0.6280 0.6280 0.8691 0.8691 0.8726 0.8726 1.2411 1.2411 1.2441 1.2441 1.4818 1.4818 1.4836 1.4836 7.3117 7.3117 7.3169 7.3169 8.7177 8.7177 8.7304 8.7304 9.9094 9.9094 9.9599 9.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.0000 ( 6472 PWs) bands (ev): -16.4851 -16.4851 -16.4834 -16.4834 -15.9564 -15.9564 -15.9535 -15.9535 -15.2947 -15.2947 -15.2872 -15.2872 -15.0720 -15.0720 -15.0650 -15.0650 -6.1271 -6.1271 -6.1190 -6.1190 -4.9263 -4.9263 -4.9137 -4.9137 -2.8130 -2.8130 -2.7832 -2.7832 -1.9998 -1.9998 -1.9722 -1.9722 -1.2227 -1.2227 -1.2180 -1.2180 -0.4543 -0.4543 -0.4507 -0.4507 -0.2127 -0.2127 -0.2013 -0.2013 0.3270 0.3270 0.3338 0.3338 0.4348 0.4348 0.4369 0.4369 1.1042 1.1042 1.1062 1.1062 1.2426 1.2426 1.2479 1.2479 1.3602 1.3602 1.3647 1.3647 7.3801 7.3801 7.3958 7.3958 8.4625 8.4625 8.4929 8.4929 9.7998 9.7998 9.8162 9.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.1767 ( 6456 PWs) bands (ev): -16.4780 -16.4780 -16.4766 -16.4766 -15.9724 -15.9724 -15.9698 -15.9698 -15.2597 -15.2597 -15.2503 -15.2503 -15.1008 -15.1008 -15.0923 -15.0923 -6.0904 -6.0904 -6.0832 -6.0832 -4.9758 -4.9758 -4.9642 -4.9642 -2.7011 -2.7011 -2.6686 -2.6686 -2.1123 -2.1123 -2.0833 -2.0833 -1.1856 -1.1856 -1.1768 -1.1768 -0.6029 -0.6029 -0.5955 -0.5955 -0.1446 -0.1446 -0.1341 -0.1341 0.3162 0.3162 0.3216 0.3216 0.5095 0.5095 0.5167 0.5167 0.9711 0.9711 0.9764 0.9764 1.2882 1.2882 1.2910 1.2910 1.4232 1.4232 1.4258 1.4258 7.4683 7.4683 7.4830 7.4830 8.4986 8.4986 8.5266 8.5266 9.8405 9.8405 9.8603 9.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.3534 ( 6464 PWs) bands (ev): -16.4705 -16.4705 -16.4697 -16.4697 -15.9874 -15.9874 -15.9870 -15.9870 -15.1928 -15.1928 -15.1920 -15.1920 -15.1526 -15.1526 -15.1507 -15.1507 -6.0488 -6.0488 -6.0461 -6.0461 -5.0232 -5.0232 -5.0225 -5.0225 -2.4617 -2.4617 -2.4550 -2.4550 -2.3315 -2.3315 -2.3229 -2.3229 -1.1328 -1.1328 -1.1325 -1.1325 -0.7056 -0.7056 -0.6979 -0.6979 -0.1264 -0.1264 -0.1248 -0.1248 0.2985 0.2985 0.3027 0.3027 0.6657 0.6657 0.6673 0.6673 0.8083 0.8083 0.8091 0.8091 1.3163 1.3163 1.3179 1.3179 1.4715 1.4715 1.4727 1.4727 7.5709 7.5709 7.5735 7.5735 8.5425 8.5425 8.5484 8.5484 9.9449 9.9449 9.9655 9.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 6500 PWs) bands (ev): -16.2844 -16.2844 -16.2844 -16.2844 -16.1502 -16.1502 -16.1502 -16.1502 -15.2958 -15.2958 -15.2958 -15.2958 -15.0948 -15.0948 -15.0948 -15.0948 -5.8887 -5.8887 -5.8887 -5.8887 -5.2034 -5.2034 -5.2034 -5.2034 -2.6768 -2.6768 -2.6768 -2.6768 -1.8352 -1.8352 -1.8352 -1.8352 -1.3187 -1.3187 -1.3187 -1.3187 -0.5140 -0.5140 -0.5140 -0.5140 -0.1013 -0.1013 -0.1013 -0.1013 0.0967 0.0967 0.0967 0.0967 0.4565 0.4565 0.4565 0.4565 1.1579 1.1579 1.1579 1.1579 1.2871 1.2871 1.2871 1.2871 1.3544 1.3544 1.3544 1.3544 7.5291 7.5291 7.5291 7.5291 8.3911 8.3911 8.3911 8.3911 9.7771 9.7771 9.7771 9.7771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1767 ( 6452 PWs) bands (ev): -16.2682 -16.2682 -16.2646 -16.2646 -16.1741 -16.1741 -16.1696 -16.1696 -15.2682 -15.2682 -15.2622 -15.2622 -15.1260 -15.1260 -15.1210 -15.1210 -5.7978 -5.7978 -5.7904 -5.7904 -5.3156 -5.3156 -5.3052 -5.3052 -2.5751 -2.5751 -2.5593 -2.5593 -1.9764 -1.9764 -1.9650 -1.9650 -1.2297 -1.2297 -1.2186 -1.2186 -0.7101 -0.7101 -0.7039 -0.7039 0.0059 0.0059 0.0068 0.0068 0.0887 0.0887 0.0975 0.0975 0.5255 0.5255 0.5265 0.5265 0.9714 0.9714 0.9764 0.9764 1.3832 1.3832 1.3861 1.3861 1.3881 1.3881 1.3921 1.3921 7.7020 7.7020 7.7105 7.7105 8.3311 8.3311 8.3459 8.3459 9.8177 9.8177 9.8235 9.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.3534 ( 6496 PWs) bands (ev): -16.2245 -16.2245 -16.2230 -16.2230 -16.2181 -16.2181 -16.2181 -16.2181 -15.1973 -15.1973 -15.1973 -15.1973 -15.1910 -15.1910 -15.1882 -15.1882 -5.5666 -5.5666 -5.5624 -5.5624 -5.5523 -5.5523 -5.5523 -5.5523 -2.2919 -2.2919 -2.2919 -2.2919 -2.2818 -2.2818 -2.2645 -2.2645 -1.0037 -1.0037 -0.9945 -0.9945 -0.9855 -0.9855 -0.9855 -0.9855 0.0722 0.0722 0.0722 0.0722 0.0783 0.0783 0.0849 0.0849 0.7192 0.7192 0.7216 0.7216 0.7252 0.7252 0.7252 0.7252 1.4245 1.4245 1.4245 1.4245 1.4276 1.4276 1.4300 1.4300 8.0745 8.0745 8.0807 8.0807 8.0936 8.0936 8.0936 8.0936 9.9398 9.9405 9.9407 9.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.3915 ev ! total energy = -306.44282688 Ry Harris-Foulkes estimate = -306.44282688 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.97081408 Ry hartree contribution = 102.40607706 Ry xc contribution = -86.55706190 Ry ewald contribution = -183.32102796 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file GeO2.save init_run : 7.88s CPU 19.71s WALL ( 1 calls) electrons : 290.47s CPU 300.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 8.07s WALL ( 1 calls) potinit : 0.53s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 257.69s CPU 264.89s WALL ( 15 calls) sum_band : 29.79s CPU 31.06s WALL ( 15 calls) v_of_rho : 0.32s CPU 1.06s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.29s CPU 0.83s WALL ( 16 calls) newd : 2.18s CPU 2.38s WALL ( 16 calls) mix_rho : 0.51s CPU 1.27s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.42s WALL ( 930 calls) cegterg : 253.06s CPU 260.09s WALL ( 450 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.70s WALL ( 450 calls) addusdens : 0.86s CPU 0.86s WALL ( 15 calls) Called by *egterg: h_psi : 135.19s CPU 138.24s WALL ( 1781 calls) s_psi : 10.18s CPU 10.22s WALL ( 1781 calls) g_psi : 0.26s CPU 0.31s WALL ( 1301 calls) cdiaghg : 66.48s CPU 67.35s WALL ( 1751 calls) cegterg:over : 21.39s CPU 21.16s WALL ( 1301 calls) cegterg:upda : 6.02s CPU 6.38s WALL ( 1301 calls) cegterg:last : 3.35s CPU 4.05s WALL ( 487 calls) Called by h_psi: h_psi:vloc : 110.28s CPU 111.61s WALL ( 1781 calls) h_psi:vnl : 24.74s CPU 26.34s WALL ( 1781 calls) add_vuspsi : 8.32s CPU 9.02s WALL ( 1781 calls) General routines calbec : 21.90s CPU 22.72s WALL ( 2231 calls) fft : 0.85s CPU 1.79s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 123.39s CPU 124.54s WALL ( 474372 calls) interpolate : 0.38s CPU 0.40s WALL ( 124 calls) Parallel routines fft_scatter : 71.63s CPU 71.20s WALL ( 474976 calls) PWSCF : 5m 7.60s CPU 6m30.30s WALL This run was terminated on: 7:34:10 21Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=