Program PWSCF v.5.1.1 starts on 21Jul2015 at 5: 0: 9 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 23 15 4 913 503 80 Max 24 16 5 920 518 89 Sum 1119 763 231 43937 24543 4109 bravais-lattice index = 14 lattice parameter (alat) = 7.6717 a.u. unit-cell volume = 691.6047 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 242.0000 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)= 7.671656 celldm(2)= 1.000000 celldm(3)= 1.535915 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.073506 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.073506 0.997295 0.000000 ) a(3) = ( 0.000000 0.000000 1.535915 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.073705 -0.000000 ) b(2) = ( 0.000000 1.002713 -0.000000 ) b(3) = ( 0.000000 0.000000 0.651078 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7679573 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7679573 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 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 0.1627695), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3255389), wk = 0.0069444 k( 4) = ( 0.0000000 0.1671188 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1671188 0.1627695), wk = 0.0277778 k( 6) = ( 0.0000000 0.1671188 -0.3255389), wk = 0.0138889 k( 7) = ( 0.0000000 0.3342375 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3342375 0.1627695), wk = 0.0277778 k( 9) = ( 0.0000000 0.3342375 -0.3255389), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5013563 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5013563 0.1627695), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5013563 -0.3255389), wk = 0.0069444 k( 13) = ( 0.1666667 0.0122842 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0122842 0.1627695), wk = 0.0277778 k( 15) = ( 0.1666667 0.0122842 -0.3255389), wk = 0.0138889 k( 16) = ( 0.1666667 0.1794030 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1794030 0.1627695), wk = 0.0277778 k( 18) = ( 0.1666667 0.1794030 -0.3255389), wk = 0.0138889 k( 19) = ( 0.1666667 0.3465217 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3465217 0.1627695), wk = 0.0277778 k( 21) = ( 0.1666667 0.3465217 -0.3255389), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4890721 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4890721 0.1627695), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4890721 -0.3255389), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3219533 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3219533 0.1627695), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3219533 -0.3255389), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1548346 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1548346 0.1627695), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1548346 -0.3255389), wk = 0.0138889 k( 31) = ( 0.3333333 0.0245684 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0245684 0.1627695), wk = 0.0277778 k( 33) = ( 0.3333333 0.0245684 -0.3255389), wk = 0.0138889 k( 34) = ( 0.3333333 0.1916872 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1916872 0.1627695), wk = 0.0277778 k( 36) = ( 0.3333333 0.1916872 -0.3255389), wk = 0.0138889 k( 37) = ( 0.3333333 0.3588059 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3588059 0.1627695), wk = 0.0277778 k( 39) = ( 0.3333333 0.3588059 -0.3255389), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4767879 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4767879 0.1627695), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4767879 -0.3255389), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3096691 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3096691 0.1627695), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3096691 -0.3255389), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1425503 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1425503 0.1627695), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1425503 -0.3255389), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0368526 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0368526 0.1627695), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0368526 -0.3255389), wk = 0.0069444 k( 52) = ( -0.5000000 0.1302661 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1302661 0.1627695), wk = 0.0277778 k( 54) = ( -0.5000000 0.1302661 -0.3255389), wk = 0.0138889 k( 55) = ( -0.5000000 0.2973849 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.2973849 0.1627695), wk = 0.0277778 k( 57) = ( -0.5000000 0.2973849 -0.3255389), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5382089 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5382089 0.1627695), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5382089 -0.3255389), 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 = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 43937 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 24543 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 150, 44) NL pseudopotentials 0.16 Mb ( 75, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 915) G-vector shells 0.00 Mb ( 469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 150, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99297, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 41.0 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 4.8 total cpu time spent up to now is 68.3 secs total energy = -320.10108354 Ry Harris-Foulkes estimate = -320.11243375 Ry estimated scf accuracy < 0.03621020 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.2 total cpu time spent up to now is 76.5 secs total energy = -320.10182560 Ry Harris-Foulkes estimate = -320.10371549 Ry estimated scf accuracy < 0.00886279 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 2.5 total cpu time spent up to now is 87.3 secs total energy = -320.10320280 Ry Harris-Foulkes estimate = -320.10324855 Ry estimated scf accuracy < 0.00163162 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 2.1 total cpu time spent up to now is 96.0 secs total energy = -320.10336091 Ry Harris-Foulkes estimate = -320.10336792 Ry estimated scf accuracy < 0.00021510 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 2.2 total cpu time spent up to now is 105.2 secs total energy = -320.10338500 Ry Harris-Foulkes estimate = -320.10338863 Ry estimated scf accuracy < 0.00000978 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 117.2 secs total energy = -320.10338533 Ry Harris-Foulkes estimate = -320.10338860 Ry estimated scf accuracy < 0.00000656 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.6 total cpu time spent up to now is 128.3 secs total energy = -320.10338714 Ry Harris-Foulkes estimate = -320.10338737 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 2.2 total cpu time spent up to now is 139.1 secs total energy = -320.10338728 Ry Harris-Foulkes estimate = -320.10338727 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 151.3 secs total energy = -320.10338730 Ry Harris-Foulkes estimate = -320.10338730 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 2.2 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -5.9530 -5.9530 -5.9261 -5.9261 -5.8741 -5.8741 -5.8587 -5.8587 -5.1359 -5.1359 -5.1011 -5.1011 -5.0531 -5.0531 -5.0392 -5.0392 -4.9941 -4.9941 -4.9624 -4.9624 -2.5256 -2.5256 0.0036 0.0036 4.1366 4.1366 6.5496 6.5496 6.6985 6.6985 7.5885 7.5885 8.3818 8.3818 9.2867 9.2867 9.7674 9.7674 10.0235 10.0235 12.7176 12.7176 14.1159 14.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1628 ( 3056 PWs) bands (ev): -5.9461 -5.9461 -5.9276 -5.9276 -5.8722 -5.8722 -5.8606 -5.8606 -5.1304 -5.1304 -5.1048 -5.1048 -5.0515 -5.0515 -5.0409 -5.0409 -4.9923 -4.9923 -4.9687 -4.9687 -2.2944 -2.2944 -0.6314 -0.6314 5.0900 5.0900 6.7574 6.7574 7.0727 7.0727 7.7939 7.7939 7.9201 7.9201 8.2601 8.2601 9.0060 9.0060 11.1613 11.1613 12.8217 12.8217 12.8664 12.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3255 ( 3060 PWs) bands (ev): -5.9341 -5.9341 -5.9341 -5.9341 -5.8665 -5.8665 -5.8665 -5.8665 -5.1167 -5.1167 -5.1167 -5.1167 -5.0465 -5.0465 -5.0465 -5.0465 -4.9825 -4.9825 -4.9825 -4.9825 -1.6179 -1.6179 -1.6179 -1.6179 6.5955 6.5955 6.5955 6.5955 7.3459 7.3459 7.3459 7.3459 8.3424 8.3424 8.3424 8.3424 8.7830 8.7830 8.7830 8.7830 13.3538 13.3538 13.3538 13.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1671-0.0000 ( 3061 PWs) bands (ev): -5.9469 -5.9469 -5.9279 -5.9279 -5.8729 -5.8729 -5.8569 -5.8569 -5.1309 -5.1309 -5.1040 -5.1040 -5.0526 -5.0526 -5.0338 -5.0338 -4.9937 -4.9937 -4.9699 -4.9699 -2.2989 -2.2989 0.1243 0.1243 4.3925 4.3925 4.5763 4.5763 6.7570 6.7570 7.4523 7.4523 8.6454 8.6454 9.2194 9.2194 9.6428 9.6428 11.4826 11.4826 13.7113 13.7113 13.7778 13.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8618 0.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671 0.1628 ( 3067 PWs) bands (ev): -5.9420 -5.9420 -5.9291 -5.9291 -5.8704 -5.8704 -5.8585 -5.8585 -5.1266 -5.1266 -5.1072 -5.1072 -5.0495 -5.0495 -5.0352 -5.0352 -4.9925 -4.9925 -4.9748 -4.9748 -2.0730 -2.0730 -0.4659 -0.4659 4.4518 4.4518 5.7766 5.7766 6.0614 6.0614 7.6566 7.6566 8.6406 8.6406 9.2702 9.2702 9.6133 9.6133 11.6787 11.6787 12.2356 12.2356 13.8202 13.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1296 0.1296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671-0.3255 ( 3070 PWs) bands (ev): -5.9347 -5.9347 -5.9328 -5.9328 -5.8644 -5.8644 -5.8637 -5.8637 -5.1169 -5.1169 -5.1158 -5.1158 -5.0426 -5.0426 -5.0407 -5.0407 -4.9858 -4.9858 -4.9852 -4.9852 -1.4140 -1.4140 -1.4138 -1.4138 5.0590 5.0590 5.0705 5.0705 7.8590 7.8590 7.9182 7.9182 8.2999 8.2999 8.3308 8.3308 9.9345 9.9345 9.9598 9.9598 13.6968 13.6968 13.7441 13.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3342-0.0000 ( 3068 PWs) bands (ev): -5.9409 -5.9409 -5.9341 -5.9341 -5.8661 -5.8661 -5.8545 -5.8545 -5.1257 -5.1257 -5.1145 -5.1145 -5.0424 -5.0424 -5.0240 -5.0240 -4.9905 -4.9905 -4.9825 -4.9825 -1.6246 -1.6246 0.2273 0.2273 2.9562 2.9562 4.7058 4.7058 5.2010 5.2010 7.9679 7.9679 8.3375 8.3375 9.6428 9.6428 10.5454 10.5454 12.2049 12.2049 12.9098 12.9098 13.7680 13.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3342 0.1628 ( 3064 PWs) bands (ev): -5.9396 -5.9396 -5.9349 -5.9349 -5.8634 -5.8634 -5.8550 -5.8550 -5.1252 -5.1252 -5.1172 -5.1172 -5.0368 -5.0368 -5.0237 -5.0237 -4.9892 -4.9892 -4.9842 -4.9842 -1.4226 -1.4226 -0.1214 -0.1214 2.7914 2.7914 4.0335 4.0335 6.4111 6.4111 8.5207 8.5207 8.9251 8.9251 9.6102 9.6102 10.6089 10.6089 11.8272 11.8272 12.2433 12.2433 12.8883 12.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3342-0.3255 ( 3068 PWs) bands (ev): -5.9379 -5.9379 -5.9363 -5.9363 -5.8586 -5.8586 -5.8576 -5.8576 -5.1224 -5.1224 -5.1219 -5.1219 -5.0285 -5.0285 -5.0262 -5.0262 -4.9874 -4.9874 -4.9868 -4.9868 -0.8514 -0.8514 -0.8507 -0.8507 3.1461 3.1461 3.1507 3.1507 8.5926 8.5926 8.6251 8.6251 9.1025 9.1025 9.1137 9.1137 11.0662 11.0662 11.1078 11.1078 12.1564 12.1564 12.1889 12.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5014 0.0000 ( 3074 PWs) bands (ev): -5.9403 -5.9403 -5.9386 -5.9386 -5.8585 -5.8585 -5.8563 -5.8563 -5.1260 -5.1260 -5.1213 -5.1213 -5.0311 -5.0311 -5.0200 -5.0200 -4.9903 -4.9903 -4.9867 -4.9867 -0.7937 -0.7937 -0.3217 -0.3217 2.8783 2.8783 3.4812 3.4812 6.2383 6.2383 6.6653 6.6653 9.4823 9.4823 9.5125 9.5125 11.4592 11.4592 11.7871 11.7871 12.4905 12.4905 12.7994 12.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5014 0.1628 ( 3058 PWs) bands (ev): -5.9405 -5.9405 -5.9393 -5.9393 -5.8570 -5.8570 -5.8554 -5.8554 -5.1272 -5.1272 -5.1239 -5.1239 -5.0266 -5.0266 -5.0186 -5.0186 -4.9881 -4.9881 -4.9852 -4.9852 -0.6608 -0.6608 -0.2920 -0.2920 2.4092 2.4092 2.8358 2.8358 7.3498 7.3498 7.8524 7.8524 9.6270 9.6270 9.6479 9.6479 11.5162 11.5162 11.8353 11.8353 12.2151 12.2151 12.2976 12.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5014-0.3255 ( 3060 PWs) bands (ev): -5.9403 -5.9403 -5.9403 -5.9403 -5.8550 -5.8550 -5.8550 -5.8550 -5.1273 -5.1273 -5.1273 -5.1273 -5.0202 -5.0202 -5.0202 -5.0202 -4.9845 -4.9845 -4.9845 -4.9845 -0.3866 -0.3866 -0.3866 -0.3866 2.1925 2.1925 2.1925 2.1925 9.1740 9.1740 9.1740 9.1740 9.9319 9.9319 9.9319 9.9319 10.9925 10.9925 10.9925 10.9925 11.5440 11.5440 11.5440 11.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.9943 0.9943 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 0.0123-0.0000 ( 3061 PWs) bands (ev): -5.9469 -5.9469 -5.9279 -5.9279 -5.8729 -5.8729 -5.8569 -5.8569 -5.1309 -5.1309 -5.1040 -5.1040 -5.0526 -5.0526 -5.0338 -5.0338 -4.9937 -4.9937 -4.9699 -4.9699 -2.2989 -2.2989 0.1243 0.1243 4.3925 4.3925 4.5763 4.5763 6.7570 6.7570 7.4523 7.4523 8.6454 8.6454 9.2194 9.2194 9.6428 9.6428 11.4826 11.4826 13.7113 13.7113 13.7778 13.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8618 0.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0123 0.1628 ( 3067 PWs) bands (ev): -5.9420 -5.9420 -5.9291 -5.9291 -5.8704 -5.8704 -5.8585 -5.8585 -5.1266 -5.1266 -5.1072 -5.1072 -5.0495 -5.0495 -5.0352 -5.0352 -4.9925 -4.9925 -4.9748 -4.9748 -2.0730 -2.0730 -0.4659 -0.4659 4.4518 4.4518 5.7766 5.7766 6.0614 6.0614 7.6566 7.6566 8.6406 8.6406 9.2702 9.2702 9.6133 9.6133 11.6787 11.6787 12.2356 12.2356 13.8202 13.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1296 0.1296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0123-0.3255 ( 3070 PWs) bands (ev): -5.9347 -5.9347 -5.9328 -5.9328 -5.8644 -5.8644 -5.8637 -5.8637 -5.1169 -5.1169 -5.1158 -5.1158 -5.0426 -5.0426 -5.0407 -5.0407 -4.9858 -4.9858 -4.9852 -4.9852 -1.4140 -1.4140 -1.4138 -1.4138 5.0590 5.0590 5.0705 5.0705 7.8590 7.8590 7.9182 7.9182 8.2999 8.2999 8.3308 8.3308 9.9345 9.9345 9.9598 9.9598 13.6968 13.6968 13.7441 13.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1794-0.0000 ( 3057 PWs) bands (ev): -5.9334 -5.9334 -5.9308 -5.9308 -5.8785 -5.8785 -5.8542 -5.8542 -5.1137 -5.1137 -5.1075 -5.1075 -5.0669 -5.0669 -5.0237 -5.0237 -4.9960 -4.9960 -4.9759 -4.9759 -2.0388 -2.0388 0.2297 0.2297 4.0241 4.0241 4.7401 4.7401 6.1977 6.1977 6.2562 6.2562 8.1584 8.1584 8.9315 8.9315 10.8529 10.8529 13.0718 13.0718 13.6210 13.6210 14.2263 14.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1794 0.1628 ( 3065 PWs) bands (ev): -5.9325 -5.9325 -5.9309 -5.9309 -5.8737 -5.8737 -5.8563 -5.8563 -5.1138 -5.1138 -5.1090 -5.1090 -5.0584 -5.0584 -5.0276 -5.0276 -4.9943 -4.9943 -4.9800 -4.9800 -1.8198 -1.8198 -0.2947 -0.2947 3.9312 3.9312 5.4162 5.4162 6.0640 6.0640 6.4805 6.4805 7.8017 7.8017 9.7607 9.7607 11.0615 11.0615 12.1703 12.1703 13.1413 13.1413 13.6126 13.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1794-0.3255 ( 3050 PWs) bands (ev): -5.9314 -5.9314 -5.9314 -5.9314 -5.8636 -5.8636 -5.8636 -5.8636 -5.1119 -5.1119 -5.1119 -5.1119 -5.0407 -5.0407 -5.0407 -5.0407 -4.9884 -4.9884 -4.9884 -4.9884 -1.1851 -1.1851 -1.1851 -1.1851 4.4424 4.4424 4.4424 4.4424 7.0511 7.0511 7.0511 7.0511 8.4602 8.4602 8.4602 8.4602 11.5484 11.5484 11.5484 11.5484 13.5131 13.5131 13.5131 13.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3465-0.0000 ( 3055 PWs) bands (ev): -5.9443 -5.9443 -5.9350 -5.9350 -5.8717 -5.8717 -5.8502 -5.8502 -5.1267 -5.1267 -5.1164 -5.1164 -5.0563 -5.0563 -5.0096 -5.0096 -4.9943 -4.9943 -4.9814 -4.9814 -1.3004 -1.3004 0.3330 0.3330 3.1148 3.1148 4.7345 4.7345 5.5482 5.5482 6.2338 6.2338 7.6912 7.6912 8.3158 8.3158 10.6905 10.6905 12.6709 12.6709 13.2807 13.2807 13.4957 13.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3465 0.1628 ( 3063 PWs) bands (ev): -5.9431 -5.9431 -5.9367 -5.9367 -5.8668 -5.8668 -5.8518 -5.8518 -5.1265 -5.1265 -5.1195 -5.1195 -5.0459 -5.0459 -5.0143 -5.0143 -4.9917 -4.9917 -4.9839 -4.9839 -1.1085 -1.1085 0.0607 0.0607 2.8840 2.8840 4.0291 4.0291 6.3305 6.3305 6.8721 6.8721 7.7291 7.7291 8.9580 8.9580 10.9346 10.9346 12.1969 12.1969 12.6830 12.6830 13.2979 13.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3465-0.3255 ( 3062 PWs) bands (ev): -5.9404 -5.9404 -5.9397 -5.9397 -5.8579 -5.8579 -5.8575 -5.8575 -5.1254 -5.1254 -5.1228 -5.1228 -5.0279 -5.0279 -5.0260 -5.0260 -4.9885 -4.9885 -4.9881 -4.9881 -0.5766 -0.5766 -0.5758 -0.5758 3.1566 3.1566 3.1587 3.1587 6.9749 6.9749 6.9771 6.9771 9.0749 9.0749 9.0775 9.0775 11.3570 11.3570 11.3584 11.3584 12.2391 12.2391 12.2426 12.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4891 0.0000 ( 3046 PWs) bands (ev): -5.9579 -5.9579 -5.9441 -5.9441 -5.8609 -5.8609 -5.8500 -5.8500 -5.1428 -5.1428 -5.1284 -5.1284 -5.0369 -5.0369 -5.0054 -5.0054 -4.9902 -4.9902 -4.9804 -4.9804 -0.5457 -0.5457 -0.0307 -0.0307 3.1194 3.1194 3.7460 3.7460 6.3217 6.3217 6.8691 6.8691 7.2202 7.2202 8.0489 8.0489 9.8479 9.8479 10.8114 10.8114 13.5194 13.5194 13.9527 13.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4891 0.1628 ( 3061 PWs) bands (ev): -5.9553 -5.9553 -5.9456 -5.9456 -5.8582 -5.8582 -5.8506 -5.8506 -5.1414 -5.1414 -5.1309 -5.1309 -5.0301 -5.0301 -5.0086 -5.0086 -4.9884 -4.9884 -4.9818 -4.9818 -0.4115 -0.4115 -0.0095 -0.0095 2.6544 2.6544 3.1056 3.1056 7.2025 7.2025 7.4823 7.4823 8.0295 8.0295 8.1628 8.1628 9.6239 9.6239 10.3806 10.3806 13.1764 13.1764 13.6362 13.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4891-0.3255 ( 3068 PWs) bands (ev): -5.9512 -5.9512 -5.9485 -5.9485 -5.8535 -5.8535 -5.8532 -5.8532 -5.1389 -5.1389 -5.1343 -5.1343 -5.0177 -5.0177 -5.0172 -5.0172 -4.9851 -4.9851 -4.9851 -4.9851 -0.1265 -0.1265 -0.1260 -0.1260 2.4562 2.4562 2.4579 2.4579 7.7750 7.7750 7.7988 7.7988 8.7623 8.7623 8.7932 8.7932 10.5515 10.5515 10.5520 10.5520 11.3270 11.3270 11.3288 11.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3220 0.0000 ( 3047 PWs) bands (ev): -5.9610 -5.9610 -5.9424 -5.9424 -5.8570 -5.8570 -5.8551 -5.8551 -5.1465 -5.1465 -5.1262 -5.1262 -5.0322 -5.0322 -5.0169 -5.0169 -4.9854 -4.9854 -4.9826 -4.9826 -1.4138 -1.4138 0.5136 0.5136 3.3248 3.3248 5.1208 5.1208 5.3007 5.3007 6.5135 6.5135 8.0317 8.0317 8.3877 8.3877 9.7166 9.7166 11.2738 11.2738 12.5780 12.5780 13.5386 13.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3220 0.1628 ( 3060 PWs) bands (ev): -5.9568 -5.9568 -5.9435 -5.9435 -5.8562 -5.8562 -5.8546 -5.8546 -5.1432 -5.1432 -5.1282 -5.1282 -5.0285 -5.0285 -5.0176 -5.0176 -4.9874 -4.9874 -4.9842 -4.9842 -1.2118 -1.2118 0.1261 0.1261 3.1922 3.1922 4.4640 4.4640 6.3229 6.3229 6.9061 6.9061 7.8460 7.8460 8.9063 8.9063 10.2479 10.2479 10.8505 10.8505 12.4877 12.4877 12.6558 12.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3220-0.3255 ( 3070 PWs) bands (ev): -5.9508 -5.9508 -5.9464 -5.9464 -5.8552 -5.8552 -5.8542 -5.8542 -5.1378 -5.1378 -5.1321 -5.1321 -5.0218 -5.0218 -5.0213 -5.0213 -4.9882 -4.9882 -4.9872 -4.9872 -0.6350 -0.6350 -0.6347 -0.6347 3.5753 3.5753 3.5852 3.5852 7.1242 7.1242 7.1635 7.1635 8.7749 8.7749 8.8165 8.8165 10.3213 10.3213 10.3219 10.3219 12.4341 12.4341 12.4646 12.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1548-0.0000 ( 3059 PWs) bands (ev): -5.9566 -5.9566 -5.9335 -5.9335 -5.8645 -5.8645 -5.8567 -5.8567 -5.1424 -5.1424 -5.1137 -5.1137 -5.0357 -5.0357 -5.0347 -5.0347 -4.9902 -4.9902 -4.9749 -4.9749 -2.0764 -2.0764 0.2948 0.2948 4.5901 4.5901 4.8350 4.8350 5.7151 5.7151 7.0776 7.0776 7.6814 7.6814 9.2565 9.2565 10.6799 10.6799 11.3213 11.3213 13.2710 13.2710 13.8141 13.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2910 0.2910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1548 0.1628 ( 3061 PWs) bands (ev): -5.9510 -5.9510 -5.9347 -5.9347 -5.8632 -5.8632 -5.8572 -5.8572 -5.1374 -5.1374 -5.1163 -5.1163 -5.0351 -5.0351 -5.0340 -5.0340 -4.9908 -4.9908 -4.9791 -4.9791 -1.8548 -1.8548 -0.2789 -0.2789 4.6223 4.6223 5.8895 5.8895 6.0878 6.0878 6.2898 6.2898 7.2895 7.2895 9.8672 9.8672 10.8576 10.8576 11.8295 11.8295 12.3478 12.3478 13.0514 13.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1548-0.3255 ( 3064 PWs) bands (ev): -5.9429 -5.9429 -5.9386 -5.9386 -5.8604 -5.8604 -5.8593 -5.8593 -5.1280 -5.1280 -5.1231 -5.1231 -5.0346 -5.0346 -5.0332 -5.0332 -4.9880 -4.9880 -4.9869 -4.9869 -1.2081 -1.2081 -1.2079 -1.2079 5.1996 5.1996 5.2400 5.2400 6.5011 6.5011 6.5696 6.5696 8.4043 8.4043 8.4280 8.4280 11.2222 11.2222 11.2639 11.2639 12.5601 12.5601 12.5663 12.5663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0246-0.0000 ( 3068 PWs) bands (ev): -5.9409 -5.9409 -5.9341 -5.9341 -5.8661 -5.8661 -5.8545 -5.8545 -5.1257 -5.1257 -5.1145 -5.1145 -5.0424 -5.0424 -5.0240 -5.0240 -4.9905 -4.9905 -4.9825 -4.9825 -1.6246 -1.6246 0.2273 0.2273 2.9562 2.9562 4.7058 4.7058 5.2010 5.2010 7.9679 7.9679 8.3375 8.3375 9.6428 9.6428 10.5454 10.5454 12.2049 12.2049 12.9098 12.9098 13.7680 13.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0246 0.1628 ( 3064 PWs) bands (ev): -5.9396 -5.9396 -5.9349 -5.9349 -5.8634 -5.8634 -5.8550 -5.8550 -5.1252 -5.1252 -5.1172 -5.1172 -5.0368 -5.0368 -5.0237 -5.0237 -4.9892 -4.9892 -4.9842 -4.9842 -1.4226 -1.4226 -0.1214 -0.1214 2.7914 2.7914 4.0335 4.0335 6.4111 6.4111 8.5207 8.5207 8.9251 8.9251 9.6102 9.6102 10.6089 10.6089 11.8272 11.8272 12.2433 12.2433 12.8883 12.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0246-0.3255 ( 3068 PWs) bands (ev): -5.9379 -5.9379 -5.9363 -5.9363 -5.8586 -5.8586 -5.8576 -5.8576 -5.1224 -5.1224 -5.1219 -5.1219 -5.0285 -5.0285 -5.0262 -5.0262 -4.9874 -4.9874 -4.9868 -4.9868 -0.8514 -0.8514 -0.8507 -0.8507 3.1461 3.1461 3.1507 3.1507 8.5926 8.5926 8.6251 8.6251 9.1025 9.1025 9.1137 9.1137 11.0662 11.0662 11.1078 11.1078 12.1564 12.1564 12.1889 12.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917-0.0000 ( 3055 PWs) bands (ev): -5.9443 -5.9443 -5.9350 -5.9350 -5.8717 -5.8717 -5.8502 -5.8502 -5.1267 -5.1267 -5.1164 -5.1164 -5.0563 -5.0563 -5.0096 -5.0096 -4.9943 -4.9943 -4.9814 -4.9814 -1.3004 -1.3004 0.3330 0.3330 3.1148 3.1148 4.7345 4.7345 5.5482 5.5482 6.2338 6.2338 7.6912 7.6912 8.3158 8.3158 10.6905 10.6905 12.6709 12.6709 13.2807 13.2807 13.4957 13.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917 0.1628 ( 3063 PWs) bands (ev): -5.9431 -5.9431 -5.9367 -5.9367 -5.8668 -5.8668 -5.8518 -5.8518 -5.1265 -5.1265 -5.1195 -5.1195 -5.0459 -5.0459 -5.0143 -5.0143 -4.9917 -4.9917 -4.9839 -4.9839 -1.1085 -1.1085 0.0607 0.0607 2.8840 2.8840 4.0291 4.0291 6.3305 6.3305 6.8721 6.8721 7.7291 7.7291 8.9580 8.9580 10.9346 10.9346 12.1969 12.1969 12.6830 12.6830 13.2979 13.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1917-0.3255 ( 3062 PWs) bands (ev): -5.9404 -5.9404 -5.9397 -5.9397 -5.8579 -5.8579 -5.8575 -5.8575 -5.1254 -5.1254 -5.1228 -5.1228 -5.0279 -5.0279 -5.0260 -5.0260 -4.9885 -4.9885 -4.9881 -4.9881 -0.5766 -0.5766 -0.5758 -0.5758 3.1566 3.1566 3.1587 3.1587 6.9749 6.9749 6.9771 6.9771 9.0749 9.0749 9.0775 9.0775 11.3570 11.3570 11.3584 11.3584 12.2391 12.2391 12.2426 12.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3588-0.0000 ( 3068 PWs) bands (ev): -5.9690 -5.9690 -5.9529 -5.9529 -5.8653 -5.8653 -5.8450 -5.8450 -5.1498 -5.1498 -5.1352 -5.1352 -5.0458 -5.0458 -4.9974 -4.9974 -4.9875 -4.9875 -4.9735 -4.9735 -0.4828 -0.4828 0.5898 0.5898 3.6476 3.6476 4.6841 4.6841 4.7804 4.7804 6.2975 6.2975 6.7036 6.7036 7.4397 7.4397 8.1371 8.1371 10.3301 10.3301 12.4952 12.4952 14.1715 14.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3588 0.1628 ( 3069 PWs) bands (ev): -5.9654 -5.9654 -5.9541 -5.9541 -5.8611 -5.8611 -5.8469 -5.8469 -5.1478 -5.1478 -5.1373 -5.1373 -5.0369 -5.0369 -5.0000 -5.0000 -4.9898 -4.9898 -4.9773 -4.9773 -0.3207 -0.3207 0.4786 0.4786 3.2504 3.2504 4.0506 4.0506 4.9087 4.9087 6.3059 6.3059 7.4087 7.4087 7.9196 7.9196 9.1469 9.1469 9.8770 9.8770 13.3140 13.3140 13.3582 13.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3588-0.3255 ( 3074 PWs) bands (ev): -5.9585 -5.9585 -5.9585 -5.9585 -5.8528 -5.8528 -5.8528 -5.8528 -5.1426 -5.1426 -5.1426 -5.1426 -5.0164 -5.0164 -5.0164 -5.0164 -4.9855 -4.9855 -4.9855 -4.9855 0.0939 0.0939 0.0939 0.0939 3.2728 3.2728 3.2728 3.2728 5.5214 5.5214 5.5214 5.5214 8.3768 8.3768 8.3768 8.3768 10.3956 10.3956 10.3956 10.3956 11.9549 11.9549 11.9549 11.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4768 0.0000 ( 3077 PWs) bands (ev): -5.9876 -5.9876 -5.9689 -5.9689 -5.8580 -5.8580 -5.8431 -5.8431 -5.1632 -5.1632 -5.1501 -5.1501 -5.0327 -5.0327 -4.9980 -4.9980 -4.9758 -4.9758 -4.9663 -4.9663 0.0655 0.0655 0.7199 0.7199 3.7750 3.7750 4.4181 4.4181 5.3213 5.3213 5.8639 5.8639 6.5595 6.5595 7.3595 7.3595 7.5434 7.5434 8.2899 8.2899 12.5496 12.5496 13.0140 13.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4768 0.1628 ( 3078 PWs) bands (ev): -5.9824 -5.9824 -5.9690 -5.9690 -5.8551 -5.8551 -5.8446 -5.8446 -5.1610 -5.1610 -5.1512 -5.1512 -5.0256 -5.0256 -4.9975 -4.9975 -4.9821 -4.9821 -4.9713 -4.9713 0.1998 0.1998 0.7028 0.7028 3.3766 3.3766 3.8971 3.8971 5.3339 5.3339 5.8816 5.8816 6.7843 6.7843 7.2976 7.2976 8.3184 8.3184 9.0808 9.0808 13.2186 13.2186 13.6465 13.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4768-0.3255 ( 3080 PWs) bands (ev): -5.9744 -5.9744 -5.9720 -5.9720 -5.8493 -5.8493 -5.8489 -5.8489 -5.1574 -5.1574 -5.1537 -5.1537 -5.0084 -5.0084 -5.0077 -5.0077 -4.9823 -4.9823 -4.9816 -4.9816 0.5092 0.5092 0.5095 0.5095 3.2561 3.2561 3.2626 3.2626 5.7817 5.7817 5.8056 5.8056 6.6694 6.6694 6.6887 6.6887 10.4804 10.4804 10.4866 10.4866 11.9860 11.9860 11.9875 11.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3097 0.0000 ( 3064 PWs) bands (ev): -5.9824 -5.9824 -5.9616 -5.9616 -5.8560 -5.8560 -5.8469 -5.8469 -5.1610 -5.1610 -5.1452 -5.1452 -5.0302 -5.0302 -5.0020 -5.0020 -4.9810 -4.9810 -4.9717 -4.9717 -0.7545 -0.7545 0.9806 0.9806 4.1188 4.1188 4.5189 4.5189 5.5339 5.5339 5.8144 5.8144 6.5536 6.5536 7.4666 7.4666 8.1736 8.1736 9.2158 9.2158 12.5522 12.5522 13.8085 13.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8907 0.8907 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3097 0.1628 ( 3079 PWs) bands (ev): -5.9769 -5.9769 -5.9618 -5.9618 -5.8541 -5.8541 -5.8477 -5.8477 -5.1580 -5.1580 -5.1459 -5.1459 -5.0247 -5.0247 -5.0029 -5.0029 -4.9856 -4.9856 -4.9763 -4.9763 -0.5654 -0.5654 0.6517 0.6517 3.8465 3.8465 4.6937 4.6937 5.0125 5.0125 6.1471 6.1471 7.0179 7.0179 7.1700 7.1700 8.8339 8.8339 9.7413 9.7413 13.1918 13.1918 13.2844 13.2844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3097-0.3255 ( 3078 PWs) bands (ev): -5.9690 -5.9690 -5.9645 -5.9645 -5.8507 -5.8507 -5.8499 -5.8499 -5.1540 -5.1540 -5.1477 -5.1477 -5.0120 -5.0120 -5.0112 -5.0112 -4.9862 -4.9862 -4.9845 -4.9845 -0.0308 -0.0308 -0.0302 -0.0302 4.0985 4.0985 4.1306 4.1306 5.3532 5.3532 5.4051 5.4051 7.5440 7.5440 7.5718 7.5718 9.9193 9.9193 9.9199 9.9199 12.6249 12.6249 12.6404 12.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1426-0.0000 ( 3047 PWs) bands (ev): -5.9610 -5.9610 -5.9424 -5.9424 -5.8570 -5.8570 -5.8551 -5.8551 -5.1465 -5.1465 -5.1262 -5.1262 -5.0322 -5.0322 -5.0169 -5.0169 -4.9854 -4.9854 -4.9826 -4.9826 -1.4138 -1.4138 0.5136 0.5136 3.3248 3.3248 5.1208 5.1208 5.3007 5.3007 6.5135 6.5135 8.0317 8.0317 8.3877 8.3877 9.7166 9.7166 11.2738 11.2738 12.5780 12.5780 13.5386 13.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1426 0.1628 ( 3060 PWs) bands (ev): -5.9568 -5.9568 -5.9435 -5.9435 -5.8562 -5.8562 -5.8546 -5.8546 -5.1432 -5.1432 -5.1282 -5.1282 -5.0285 -5.0285 -5.0176 -5.0176 -4.9874 -4.9874 -4.9842 -4.9842 -1.2118 -1.2118 0.1261 0.1261 3.1922 3.1922 4.4640 4.4640 6.3229 6.3229 6.9061 6.9061 7.8460 7.8460 8.9063 8.9063 10.2479 10.2479 10.8505 10.8505 12.4877 12.4877 12.6558 12.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1426-0.3255 ( 3070 PWs) bands (ev): -5.9508 -5.9508 -5.9464 -5.9464 -5.8552 -5.8552 -5.8542 -5.8542 -5.1378 -5.1378 -5.1321 -5.1321 -5.0218 -5.0218 -5.0213 -5.0213 -4.9882 -4.9882 -4.9872 -4.9872 -0.6350 -0.6350 -0.6347 -0.6347 3.5753 3.5753 3.5852 3.5852 7.1242 7.1242 7.1635 7.1635 8.7749 8.7749 8.8165 8.8165 10.3213 10.3213 10.3219 10.3219 12.4341 12.4341 12.4646 12.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0369 0.0000 ( 3074 PWs) bands (ev): -5.9403 -5.9403 -5.9386 -5.9386 -5.8585 -5.8585 -5.8563 -5.8563 -5.1260 -5.1260 -5.1213 -5.1213 -5.0311 -5.0311 -5.0200 -5.0200 -4.9903 -4.9903 -4.9867 -4.9867 -0.7937 -0.7937 -0.3217 -0.3217 2.8783 2.8783 3.4812 3.4812 6.2383 6.2383 6.6653 6.6653 9.4823 9.4823 9.5125 9.5125 11.4592 11.4592 11.7871 11.7871 12.4905 12.4905 12.7994 12.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0369 0.1628 ( 3058 PWs) bands (ev): -5.9405 -5.9405 -5.9393 -5.9393 -5.8570 -5.8570 -5.8554 -5.8554 -5.1272 -5.1272 -5.1239 -5.1239 -5.0266 -5.0266 -5.0186 -5.0186 -4.9881 -4.9881 -4.9852 -4.9852 -0.6608 -0.6608 -0.2920 -0.2920 2.4092 2.4092 2.8358 2.8358 7.3498 7.3498 7.8524 7.8524 9.6270 9.6270 9.6479 9.6479 11.5162 11.5162 11.8353 11.8353 12.2151 12.2151 12.2976 12.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0369-0.3255 ( 3060 PWs) bands (ev): -5.9403 -5.9403 -5.9403 -5.9403 -5.8550 -5.8550 -5.8550 -5.8550 -5.1273 -5.1273 -5.1273 -5.1273 -5.0202 -5.0202 -5.0202 -5.0202 -4.9845 -4.9845 -4.9845 -4.9845 -0.3866 -0.3866 -0.3866 -0.3866 2.1925 2.1925 2.1925 2.1925 9.1740 9.1740 9.1740 9.1740 9.9319 9.9319 9.9319 9.9319 10.9925 10.9925 10.9925 10.9925 11.5440 11.5440 11.5440 11.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.9943 0.9943 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 0.1303 0.0000 ( 3046 PWs) bands (ev): -5.9579 -5.9579 -5.9441 -5.9441 -5.8609 -5.8609 -5.8500 -5.8500 -5.1428 -5.1428 -5.1284 -5.1284 -5.0369 -5.0369 -5.0054 -5.0054 -4.9902 -4.9902 -4.9804 -4.9804 -0.5457 -0.5457 -0.0307 -0.0307 3.1194 3.1194 3.7460 3.7460 6.3217 6.3217 6.8691 6.8691 7.2202 7.2202 8.0489 8.0489 9.8479 9.8479 10.8114 10.8114 13.5194 13.5194 13.9527 13.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1303 0.1628 ( 3061 PWs) bands (ev): -5.9553 -5.9553 -5.9456 -5.9456 -5.8582 -5.8582 -5.8506 -5.8506 -5.1414 -5.1414 -5.1309 -5.1309 -5.0301 -5.0301 -5.0086 -5.0086 -4.9884 -4.9884 -4.9818 -4.9818 -0.4115 -0.4115 -0.0095 -0.0095 2.6544 2.6544 3.1056 3.1056 7.2025 7.2025 7.4823 7.4823 8.0295 8.0295 8.1628 8.1628 9.6239 9.6239 10.3806 10.3806 13.1764 13.1764 13.6362 13.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1303-0.3255 ( 3068 PWs) bands (ev): -5.9512 -5.9512 -5.9485 -5.9485 -5.8535 -5.8535 -5.8532 -5.8532 -5.1389 -5.1389 -5.1343 -5.1343 -5.0177 -5.0177 -5.0172 -5.0172 -4.9851 -4.9851 -4.9851 -4.9851 -0.1265 -0.1265 -0.1260 -0.1260 2.4562 2.4562 2.4579 2.4579 7.7750 7.7750 7.7988 7.7988 8.7623 8.7623 8.7932 8.7932 10.5515 10.5515 10.5520 10.5520 11.3270 11.3270 11.3288 11.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2974 0.0000 ( 3077 PWs) bands (ev): -5.9876 -5.9876 -5.9689 -5.9689 -5.8580 -5.8580 -5.8431 -5.8431 -5.1632 -5.1632 -5.1501 -5.1501 -5.0327 -5.0327 -4.9980 -4.9980 -4.9758 -4.9758 -4.9663 -4.9663 0.0655 0.0655 0.7199 0.7199 3.7750 3.7750 4.4181 4.4181 5.3213 5.3213 5.8639 5.8639 6.5595 6.5595 7.3595 7.3595 7.5434 7.5434 8.2899 8.2899 12.5496 12.5496 13.0140 13.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2974 0.1628 ( 3078 PWs) bands (ev): -5.9824 -5.9824 -5.9690 -5.9690 -5.8551 -5.8551 -5.8446 -5.8446 -5.1610 -5.1610 -5.1512 -5.1512 -5.0256 -5.0256 -4.9975 -4.9975 -4.9821 -4.9821 -4.9713 -4.9713 0.1998 0.1998 0.7028 0.7028 3.3766 3.3766 3.8971 3.8971 5.3339 5.3339 5.8816 5.8816 6.7843 6.7843 7.2976 7.2976 8.3184 8.3184 9.0808 9.0808 13.2186 13.2186 13.6465 13.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2974-0.3255 ( 3080 PWs) bands (ev): -5.9744 -5.9744 -5.9720 -5.9720 -5.8493 -5.8493 -5.8489 -5.8489 -5.1574 -5.1574 -5.1537 -5.1537 -5.0084 -5.0084 -5.0077 -5.0077 -4.9823 -4.9823 -4.9816 -4.9816 0.5092 0.5092 0.5095 0.5095 3.2561 3.2561 3.2626 3.2626 5.7817 5.7817 5.8056 5.8056 6.6694 6.6694 6.6887 6.6887 10.4804 10.4804 10.4866 10.4866 11.9860 11.9860 11.9875 11.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5382 0.0000 ( 3070 PWs) bands (ev): -6.0029 -6.0029 -5.9836 -5.9836 -5.8558 -5.8558 -5.8403 -5.8403 -5.1708 -5.1708 -5.1603 -5.1603 -5.0282 -5.0282 -4.9970 -4.9970 -4.9655 -4.9655 -4.9586 -4.9586 0.4892 0.4892 1.2840 1.2840 4.0823 4.0823 4.1622 4.1622 5.1454 5.1454 6.0886 6.0886 6.1522 6.1522 6.3202 6.3202 6.7854 6.7854 7.7287 7.7287 12.0217 12.0217 12.2287 12.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5382 0.1628 ( 3086 PWs) bands (ev): -5.9968 -5.9968 -5.9829 -5.9829 -5.8530 -5.8530 -5.8419 -5.8419 -5.1688 -5.1688 -5.1612 -5.1612 -5.0210 -5.0210 -4.9949 -4.9949 -4.9747 -4.9747 -4.9647 -4.9647 0.6188 0.6188 1.2113 1.2113 4.3016 4.3016 4.3579 4.3579 4.5015 4.5015 5.1597 5.1597 5.7204 5.7204 5.8350 5.8350 8.3055 8.3055 9.2800 9.2800 12.8711 12.8711 12.9950 12.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0680 0.0680 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5382-0.3255 ( 3100 PWs) bands (ev): -5.9864 -5.9864 -5.9864 -5.9864 -5.8468 -5.8468 -5.8468 -5.8468 -5.1645 -5.1645 -5.1645 -5.1645 -5.0024 -5.0024 -5.0024 -5.0024 -4.9783 -4.9783 -4.9783 -4.9783 0.9391 0.9391 0.9391 0.9391 4.3226 4.3226 4.3226 4.3226 4.9127 4.9127 4.9127 4.9127 5.0663 5.0663 5.0663 5.0663 10.6428 10.6428 10.6428 10.6428 12.5189 12.5189 12.5189 12.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2443 ev ! total energy = -320.10338732 Ry Harris-Foulkes estimate = -320.10338731 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.52803572 Ry hartree contribution = 73.09405216 Ry xc contribution = -117.09594193 Ry ewald contribution = -184.57335862 Ry smearing contrib. (-TS) = -0.00010321 Ry convergence has been achieved in 10 iterations Writing output data file InSb.save init_run : 8.95s CPU 19.87s WALL ( 1 calls) electrons : 116.89s CPU 119.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 4.25s WALL ( 1 calls) potinit : 0.37s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 100.06s CPU 101.01s WALL ( 11 calls) sum_band : 14.08s CPU 14.51s WALL ( 11 calls) v_of_rho : 0.18s CPU 1.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.17s CPU 0.70s WALL ( 11 calls) newd : 2.59s CPU 2.65s WALL ( 11 calls) mix_rho : 0.45s CPU 1.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.32s WALL ( 1380 calls) cegterg : 95.07s CPU 95.81s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.25s WALL ( 660 calls) addusdens : 0.62s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 53.70s CPU 55.59s WALL ( 2491 calls) s_psi : 7.40s CPU 7.48s WALL ( 2491 calls) g_psi : 0.08s CPU 0.10s WALL ( 1771 calls) cdiaghg : 20.59s CPU 20.36s WALL ( 2371 calls) cegterg:over : 7.02s CPU 6.44s WALL ( 1771 calls) cegterg:upda : 0.70s CPU 1.31s WALL ( 1771 calls) cegterg:last : 0.37s CPU 0.62s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 40.07s CPU 41.12s WALL ( 2491 calls) h_psi:vnl : 13.58s CPU 14.34s WALL ( 2491 calls) add_vuspsi : 4.67s CPU 5.56s WALL ( 2491 calls) General routines calbec : 11.97s CPU 11.61s WALL ( 3151 calls) fft : 0.65s CPU 1.49s WALL ( 335 calls) ffts : 0.04s CPU 0.10s WALL ( 88 calls) fftw : 45.20s CPU 46.08s WALL ( 372372 calls) interpolate : 0.08s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 34.71s CPU 35.81s WALL ( 372795 calls) PWSCF : 2m15.66s CPU 2m52.24s WALL This run was terminated on: 5: 3: 1 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=