Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:31:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 27 7 2454 1161 171 Max 46 28 8 2458 1186 178 Sum 3181 1945 547 176747 84617 12533 bravais-lattice index = 14 lattice parameter (alat) = 10.9113 a.u. unit-cell volume = 1380.8003 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.911278 celldm(2)= 1.000000 celldm(3)= 1.227364 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.227364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.814754 ) PseudoPot. # 1 for O read from file: /users/gautes/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 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ba 10.00 137.32700 Ba( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2036885), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4073771), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2036885), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.4073771), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2036885), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.4073771), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2036885), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4073771), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2036885), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4073771), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2036885), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4073771), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2036885), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4073771), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.2036885), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.2036885), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.2036885), wk = 0.0833333 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 = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 176747 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 84617 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 296, 144) NL pseudopotentials 0.71 Mb ( 148, 313) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2454) G-vector shells 0.01 Mb ( 1142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 296, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.38 Mb ( 313, 2, 144) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 119.94530, renormalised to 120.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 79.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 55.8 secs total energy = -841.13185707 Ry Harris-Foulkes estimate = -845.72166500 Ry estimated scf accuracy < 5.86016203 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 4.6 total cpu time spent up to now is 105.2 secs total energy = -835.40694437 Ry Harris-Foulkes estimate = -851.29641837 Ry estimated scf accuracy < 58.96715463 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 149.7 secs total energy = -844.27602364 Ry Harris-Foulkes estimate = -845.89685701 Ry estimated scf accuracy < 5.18180991 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 1.5 total cpu time spent up to now is 172.7 secs total energy = -844.36049117 Ry Harris-Foulkes estimate = -844.61350947 Ry estimated scf accuracy < 1.35857848 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.8 total cpu time spent up to now is 214.1 secs total energy = -844.77770938 Ry Harris-Foulkes estimate = -844.83572902 Ry estimated scf accuracy < 0.41531131 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.6 total cpu time spent up to now is 237.2 secs total energy = -844.69479289 Ry Harris-Foulkes estimate = -844.78762354 Ry estimated scf accuracy < 0.28468563 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 5.0 total cpu time spent up to now is 283.1 secs total energy = -844.74131301 Ry Harris-Foulkes estimate = -844.84995859 Ry estimated scf accuracy < 0.58589685 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 1.7 total cpu time spent up to now is 308.5 secs total energy = -844.69652182 Ry Harris-Foulkes estimate = -844.75742840 Ry estimated scf accuracy < 0.23774763 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 4.1 total cpu time spent up to now is 346.3 secs total energy = -844.73824068 Ry Harris-Foulkes estimate = -844.74014252 Ry estimated scf accuracy < 0.00472152 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 7.8 total cpu time spent up to now is 408.1 secs total energy = -844.73943373 Ry Harris-Foulkes estimate = -844.74034134 Ry estimated scf accuracy < 0.00351762 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 430.5 secs total energy = -844.73936026 Ry Harris-Foulkes estimate = -844.73960681 Ry estimated scf accuracy < 0.00082893 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 467.4 secs total energy = -844.73968700 Ry Harris-Foulkes estimate = -844.73970481 Ry estimated scf accuracy < 0.00009284 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 1.6 total cpu time spent up to now is 490.1 secs total energy = -844.73967628 Ry Harris-Foulkes estimate = -844.73969027 Ry estimated scf accuracy < 0.00004079 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 4.0 total cpu time spent up to now is 525.8 secs total energy = -844.73968786 Ry Harris-Foulkes estimate = -844.73968835 Ry estimated scf accuracy < 0.00000218 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 3.2 total cpu time spent up to now is 552.8 secs total energy = -844.73968782 Ry Harris-Foulkes estimate = -844.73968798 Ry estimated scf accuracy < 0.00000090 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.8 total cpu time spent up to now is 584.0 secs total energy = -844.73968795 Ry Harris-Foulkes estimate = -844.73968798 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.9 total cpu time spent up to now is 614.9 secs total energy = -844.73968795 Ry Harris-Foulkes estimate = -844.73968796 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 657.2 secs total energy = -844.73968796 Ry Harris-Foulkes estimate = -844.73968797 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 680.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10563 PWs) bands (ev): -62.0640 -62.0640 -44.7686 -44.7686 -44.7652 -44.7652 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4055 -22.4055 -22.3530 -22.3530 -20.3526 -20.3526 -20.3494 -20.3494 -20.2724 -20.2724 -20.2702 -20.2702 -15.1230 -15.1230 -14.8346 -14.8346 -14.7681 -14.7681 -7.4502 -7.4502 -7.2057 -7.2057 -7.1621 -7.1621 -5.8952 -5.8952 -5.8679 -5.8679 -5.6155 -5.6155 -5.5828 -5.5828 -5.4018 -5.4018 -5.3581 -5.3581 -1.9232 -1.9232 -1.5770 -1.5770 -1.5174 -1.5174 -0.2935 -0.2935 0.1505 0.1505 0.2255 0.2255 0.3721 0.3721 0.3975 0.3975 0.4499 0.4499 5.1748 5.1748 5.2040 5.2040 5.5831 5.5831 6.0753 6.0753 6.3723 6.3723 6.5429 6.5429 6.6107 6.6107 7.5280 7.5280 7.6628 7.6628 7.8990 7.8990 7.9799 7.9799 7.9937 7.9937 8.0225 8.0225 8.0466 8.0466 8.1287 8.1287 8.1900 8.1900 8.4781 8.4781 8.5142 8.5142 9.1331 9.1331 9.1407 9.1407 9.7315 9.7315 9.8381 9.8381 9.8449 9.8449 9.8729 9.8729 10.0769 10.0769 10.1220 10.1220 10.1839 10.1839 12.3058 12.3058 12.3168 12.3168 12.3818 12.3818 14.3167 14.3167 14.3251 14.3251 14.4219 14.4219 14.8428 14.8428 14.8445 14.8445 16.3433 16.3433 16.8377 16.8377 16.8436 16.8436 17.1258 17.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2037 ( 10575 PWs) bands (ev): -62.0640 -62.0640 -44.7687 -44.7687 -44.7652 -44.7652 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4054 -22.4054 -22.3531 -22.3531 -20.3525 -20.3525 -20.3492 -20.3492 -20.2730 -20.2730 -20.2702 -20.2702 -15.1188 -15.1188 -14.8390 -14.8390 -14.7646 -14.7646 -7.4695 -7.4695 -7.2097 -7.2097 -7.1658 -7.1658 -6.0546 -6.0546 -5.6755 -5.6755 -5.5799 -5.5799 -5.5476 -5.5476 -5.4292 -5.4292 -5.3888 -5.3888 -2.0116 -2.0116 -1.5663 -1.5663 -1.4485 -1.4485 -0.3572 -0.3572 -0.1361 -0.1361 0.2854 0.2854 0.4554 0.4554 0.4652 0.4652 0.5879 0.5879 5.2091 5.2091 5.2440 5.2440 5.4986 5.4986 6.0973 6.0973 6.3885 6.3885 6.5711 6.5711 6.9527 6.9527 7.4899 7.4899 7.6268 7.6268 7.6574 7.6574 7.8545 7.8545 7.9530 7.9530 7.9655 7.9655 8.0336 8.0336 8.1390 8.1390 8.1975 8.1975 8.6431 8.6431 8.6918 8.6918 9.0718 9.0718 9.1243 9.1243 9.3359 9.3359 9.7656 9.7656 9.8177 9.8177 9.8706 9.8706 10.1480 10.1480 10.1617 10.1617 10.2026 10.2026 12.3773 12.3773 12.4528 12.4528 12.5120 12.5120 14.2558 14.2558 14.2674 14.2674 14.3630 14.3630 15.2181 15.2181 15.2200 15.2200 16.4848 16.4848 16.5553 16.5553 16.5984 16.5984 16.7964 16.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4074 ( 10616 PWs) bands (ev): -62.0640 -62.0640 -44.7688 -44.7688 -44.7654 -44.7654 -29.0141 -29.0141 -28.7287 -28.7287 -28.7244 -28.7244 -22.4054 -22.4054 -22.3533 -22.3533 -20.3525 -20.3525 -20.3491 -20.3491 -20.2736 -20.2736 -20.2703 -20.2703 -15.1146 -15.1146 -14.8431 -14.8431 -14.7614 -14.7614 -7.4884 -7.4884 -7.2136 -7.2136 -7.1694 -7.1694 -6.1177 -6.1177 -5.5850 -5.5850 -5.5002 -5.5002 -5.4944 -5.4944 -5.4713 -5.4713 -5.4605 -5.4605 -2.0876 -2.0876 -1.5462 -1.5462 -1.4032 -1.4032 -0.4101 -0.4101 -0.2964 -0.2964 0.3325 0.3325 0.4824 0.4824 0.5508 0.5508 0.6361 0.6361 5.2441 5.2441 5.2861 5.2861 5.4005 5.4005 6.2831 6.2831 6.4678 6.4678 6.6079 6.6079 7.1170 7.1170 7.3727 7.3727 7.4118 7.4118 7.4756 7.4756 7.8392 7.8392 7.9355 7.9355 8.0330 8.0330 8.0669 8.0669 8.2052 8.2052 8.5136 8.5136 8.5610 8.5610 8.6100 8.6100 8.6846 8.6846 9.1996 9.1996 9.2690 9.2690 9.7083 9.7083 9.7425 9.7425 9.8091 9.8091 10.2000 10.2000 10.2336 10.2336 10.2597 10.2597 12.4325 12.4325 12.5681 12.5681 12.6281 12.6281 14.1978 14.1978 14.2205 14.2205 14.3115 14.3115 15.9173 15.9173 15.9411 15.9411 16.2371 16.2371 16.2642 16.2642 16.3302 16.3302 16.3442 16.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10567 PWs) bands (ev): -62.0640 -62.0640 -44.7686 -44.7686 -44.7653 -44.7653 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4026 -22.4026 -22.3564 -22.3564 -20.3523 -20.3523 -20.3463 -20.3463 -20.2761 -20.2761 -20.2705 -20.2705 -15.1139 -15.1139 -14.8328 -14.8328 -14.7711 -14.7711 -7.4650 -7.4650 -7.2254 -7.2254 -7.1765 -7.1765 -5.9513 -5.9513 -5.8329 -5.8329 -5.6086 -5.6086 -5.5743 -5.5743 -5.4408 -5.4408 -5.3907 -5.3907 -1.8635 -1.8635 -1.5284 -1.5284 -1.4839 -1.4839 -0.1924 -0.1924 0.1748 0.1748 0.3330 0.3330 0.4073 0.4073 0.4132 0.4132 0.5114 0.5114 5.1061 5.1061 5.2030 5.2030 5.6110 5.6110 5.9950 5.9950 6.1839 6.1839 6.4694 6.4694 6.8549 6.8549 7.4099 7.4099 7.5633 7.5633 7.6186 7.6186 7.7530 7.7530 7.8081 7.8081 7.9447 7.9447 8.0336 8.0336 8.2724 8.2724 8.3752 8.3752 8.5510 8.5510 8.6301 8.6301 9.0017 9.0017 9.1103 9.1103 9.5045 9.5045 9.5960 9.5960 9.8002 9.8002 9.9032 9.9032 9.9241 9.9241 9.9485 9.9485 10.1270 10.1270 12.4144 12.4144 12.5696 12.5696 12.6318 12.6318 14.2565 14.2565 14.2893 14.2893 14.3826 14.3826 15.1512 15.1512 15.1729 15.1729 16.6814 16.6814 16.7091 16.7091 16.7685 16.7685 17.2909 17.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2037 ( 10573 PWs) bands (ev): -62.0640 -62.0640 -44.7686 -44.7686 -44.7653 -44.7653 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4025 -22.4025 -22.3565 -22.3565 -20.3524 -20.3524 -20.3461 -20.3461 -20.2765 -20.2765 -20.2705 -20.2705 -15.1108 -15.1108 -14.8346 -14.8346 -14.7691 -14.7691 -7.4853 -7.4853 -7.2354 -7.2354 -7.1797 -7.1797 -6.0155 -6.0155 -5.7269 -5.7269 -5.6114 -5.6114 -5.5588 -5.5588 -5.4514 -5.4514 -5.3830 -5.3830 -1.9381 -1.9381 -1.5331 -1.5331 -1.4160 -1.4160 -0.2529 -0.2529 -0.0462 -0.0462 0.3559 0.3559 0.4629 0.4629 0.5169 0.5169 0.5942 0.5942 5.1892 5.1892 5.2214 5.2214 5.5530 5.5530 6.0821 6.0821 6.2498 6.2498 6.5085 6.5085 6.7869 6.7869 7.3870 7.3870 7.5551 7.5551 7.6867 7.6867 7.7405 7.7405 7.8265 7.8265 7.9402 7.9402 8.0366 8.0366 8.2284 8.2284 8.3812 8.3812 8.5357 8.5357 8.6321 8.6321 8.9400 8.9400 9.0669 9.0669 9.2552 9.2552 9.5693 9.5693 9.7513 9.7513 9.9411 9.9411 9.9714 9.9714 10.0147 10.0147 10.1014 10.1014 12.3411 12.3411 12.7237 12.7237 12.8141 12.8141 14.1942 14.1942 14.2378 14.2378 14.3374 14.3374 15.4754 15.4754 15.5138 15.5138 16.4839 16.4839 16.7554 16.7554 16.8194 16.8194 16.8800 16.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4074 ( 10592 PWs) bands (ev): -62.0640 -62.0640 -44.7686 -44.7686 -44.7655 -44.7655 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4025 -22.4025 -22.3566 -22.3566 -20.3523 -20.3523 -20.3462 -20.3462 -20.2767 -20.2767 -20.2707 -20.2707 -15.1076 -15.1076 -14.8368 -14.8368 -14.7667 -14.7667 -7.5052 -7.5052 -7.2424 -7.2424 -7.1843 -7.1843 -6.0694 -6.0694 -5.6184 -5.6184 -5.5866 -5.5866 -5.5542 -5.5542 -5.4435 -5.4435 -5.4254 -5.4254 -2.0005 -2.0005 -1.5206 -1.5206 -1.3779 -1.3779 -0.2909 -0.2909 -0.1947 -0.1947 0.3844 0.3844 0.5185 0.5185 0.5607 0.5607 0.6325 0.6325 5.2212 5.2212 5.2589 5.2589 5.4873 5.4873 6.2290 6.2290 6.3898 6.3898 6.5486 6.5486 6.8874 6.8874 7.2789 7.2789 7.4404 7.4404 7.5484 7.5484 7.6719 7.6719 7.9031 7.9031 7.9278 7.9278 8.0217 8.0217 8.3203 8.3203 8.3545 8.3545 8.5595 8.5595 8.6552 8.6552 8.7440 8.7440 9.0975 9.0975 9.1643 9.1643 9.5405 9.5405 9.7209 9.7209 9.8021 9.8021 10.0203 10.0203 10.0370 10.0370 10.1981 10.1981 12.4731 12.4731 12.7285 12.7285 12.8651 12.8651 14.1868 14.1868 14.1965 14.1965 14.2867 14.2867 16.1028 16.1028 16.1275 16.1275 16.4441 16.4441 16.5317 16.5317 16.5514 16.5514 16.6285 16.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10579 PWs) bands (ev): -62.0640 -62.0640 -44.7681 -44.7681 -44.7659 -44.7659 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3950 -22.3950 -22.3649 -22.3649 -20.3537 -20.3537 -20.3362 -20.3362 -20.2871 -20.2871 -20.2692 -20.2692 -15.0960 -15.0960 -14.8261 -14.8261 -14.7800 -14.7800 -7.4971 -7.4971 -7.2741 -7.2741 -7.1875 -7.1875 -6.0377 -6.0377 -5.7637 -5.7637 -5.6197 -5.6197 -5.5964 -5.5964 -5.5067 -5.5067 -5.4274 -5.4274 -1.7487 -1.7487 -1.4342 -1.4342 -1.4186 -1.4186 0.0099 0.0099 0.2686 0.2686 0.4135 0.4135 0.4554 0.4554 0.5849 0.5849 0.6510 0.6510 5.0872 5.0872 5.2274 5.2274 5.5285 5.5285 5.6711 5.6711 6.0480 6.0480 6.4570 6.4570 6.7921 6.7921 7.0582 7.0582 7.1710 7.1710 7.4982 7.4982 7.5836 7.5836 7.7724 7.7724 7.8893 7.8893 8.0730 8.0730 8.4029 8.4029 8.5032 8.5032 8.6718 8.6718 8.7278 8.7278 8.8413 8.8413 8.9907 8.9907 9.1599 9.1599 9.3712 9.3712 9.4348 9.4348 9.6817 9.6817 9.7179 9.7179 9.7697 9.7697 10.1222 10.1222 12.6081 12.6081 13.1084 13.1084 13.1741 13.1741 14.0868 14.0868 14.1105 14.1105 14.2085 14.2085 15.9055 15.9055 16.0224 16.0224 16.5378 16.5378 16.6808 16.6808 17.1626 17.1626 17.5696 17.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2037 ( 10566 PWs) bands (ev): -62.0640 -62.0640 -44.7680 -44.7680 -44.7659 -44.7659 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3950 -22.3950 -22.3650 -22.3650 -20.3540 -20.3540 -20.3362 -20.3362 -20.2874 -20.2874 -20.2691 -20.2691 -15.0949 -15.0949 -14.8226 -14.8226 -14.7809 -14.7809 -7.5200 -7.5200 -7.2919 -7.2919 -7.1877 -7.1877 -5.9733 -5.9733 -5.8031 -5.8031 -5.6464 -5.6464 -5.6356 -5.6356 -5.4401 -5.4401 -5.3945 -5.3945 -1.7900 -1.7900 -1.4681 -1.4681 -1.3621 -1.3621 -0.0506 -0.0506 0.1780 0.1780 0.4420 0.4420 0.5166 0.5166 0.5746 0.5746 0.6776 0.6776 5.1893 5.1893 5.2585 5.2585 5.4734 5.4734 5.7544 5.7544 6.1633 6.1633 6.5004 6.5004 6.6649 6.6649 7.0373 7.0373 7.1851 7.1851 7.5032 7.5032 7.7075 7.7075 7.7475 7.7475 7.9762 7.9762 8.0155 8.0155 8.4769 8.4769 8.5262 8.5262 8.5671 8.5671 8.5867 8.5867 8.7802 8.7802 8.8600 8.8600 9.0848 9.0848 9.3229 9.3229 9.4771 9.4771 9.6722 9.6722 9.7540 9.7540 9.9126 9.9126 10.0416 10.0416 12.3956 12.3956 13.2821 13.2821 13.3898 13.3898 13.9883 13.9883 14.0447 14.0447 14.2293 14.2293 16.0956 16.0956 16.2399 16.2399 16.4322 16.4322 16.8410 16.8410 17.1778 17.1778 17.2624 17.2624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4074 ( 10572 PWs) bands (ev): -62.0640 -62.0640 -44.7680 -44.7680 -44.7659 -44.7659 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3950 -22.3950 -22.3651 -22.3651 -20.3540 -20.3540 -20.3365 -20.3365 -20.2872 -20.2872 -20.2693 -20.2693 -15.0937 -15.0937 -14.8218 -14.8218 -14.7795 -14.7795 -7.5428 -7.5428 -7.3027 -7.3027 -7.1903 -7.1903 -6.0269 -6.0269 -5.7244 -5.7244 -5.6252 -5.6252 -5.6071 -5.6071 -5.4451 -5.4451 -5.4115 -5.4115 -1.8162 -1.8162 -1.4786 -1.4786 -1.3429 -1.3429 -0.0654 -0.0654 0.0956 0.0956 0.4108 0.4108 0.5377 0.5377 0.6128 0.6128 0.6959 0.6959 5.1941 5.1941 5.2173 5.2173 5.5100 5.5100 5.9041 5.9041 6.4014 6.4014 6.5427 6.5427 6.7459 6.7459 7.0935 7.0935 7.2157 7.2157 7.3722 7.3722 7.4903 7.4903 7.7644 7.7644 7.9644 7.9644 8.0793 8.0793 8.2449 8.2449 8.3230 8.3230 8.3468 8.3468 8.7222 8.7222 8.8708 8.8708 8.9937 8.9937 9.1803 9.1803 9.2561 9.2561 9.5178 9.5178 9.5940 9.5940 9.7047 9.7047 9.8717 9.8717 10.0930 10.0930 12.4139 12.4139 13.2066 13.2066 13.3610 13.3610 14.0542 14.0542 14.1108 14.1108 14.2109 14.2109 16.4796 16.4796 16.5242 16.5242 16.7364 16.7364 16.8361 16.8361 16.9189 16.9189 17.0772 17.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10594 PWs) bands (ev): -62.0640 -62.0640 -44.7676 -44.7676 -44.7664 -44.7664 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3715 -22.3715 -20.3545 -20.3545 -20.3289 -20.3289 -20.2949 -20.2949 -20.2685 -20.2685 -15.0873 -15.0873 -14.8193 -14.8193 -14.7875 -14.7875 -7.5152 -7.5152 -7.2961 -7.2961 -7.1907 -7.1907 -6.0729 -6.0729 -5.7308 -5.7308 -5.6520 -5.6520 -5.6142 -5.6142 -5.5151 -5.5151 -5.4427 -5.4427 -1.6939 -1.6939 -1.3925 -1.3925 -1.3825 -1.3825 0.1065 0.1065 0.3342 0.3342 0.4086 0.4086 0.5011 0.5011 0.7028 0.7028 0.7254 0.7254 5.2232 5.2232 5.2507 5.2507 5.3265 5.3265 5.4181 5.4181 6.2787 6.2787 6.3309 6.3309 6.4651 6.4651 6.9630 6.9630 7.0486 7.0486 7.3882 7.3882 7.4295 7.4295 7.6960 7.6960 8.2236 8.2236 8.3216 8.3216 8.3841 8.3841 8.5371 8.5371 8.5465 8.5465 8.6385 8.6385 8.8339 8.8339 8.9291 8.9291 8.9843 8.9843 9.2038 9.2038 9.4746 9.4746 9.5407 9.5407 9.6089 9.6089 9.6478 9.6478 10.1204 10.1204 12.7188 12.7188 13.5394 13.5394 13.6158 13.6158 13.8218 13.8218 13.8751 13.8751 14.0321 14.0321 16.4533 16.4533 16.5913 16.5913 16.6479 16.6479 16.9015 16.9015 17.0243 17.0243 17.2705 17.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2037 ( 10564 PWs) bands (ev): -62.0640 -62.0640 -44.7675 -44.7675 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3716 -22.3716 -20.3547 -20.3547 -20.3291 -20.3291 -20.2948 -20.2948 -20.2685 -20.2685 -15.0871 -15.0871 -14.8150 -14.8150 -14.7884 -14.7884 -7.5408 -7.5408 -7.3099 -7.3099 -7.1910 -7.1910 -6.0568 -6.0568 -5.7512 -5.7512 -5.6403 -5.6403 -5.6121 -5.6121 -5.4852 -5.4852 -5.4251 -5.4251 -1.7030 -1.7030 -1.4399 -1.4399 -1.3481 -1.3481 0.0932 0.0932 0.2876 0.2876 0.3998 0.3998 0.5357 0.5357 0.6766 0.6766 0.7209 0.7209 5.2007 5.2007 5.2184 5.2184 5.4013 5.4013 5.5512 5.5512 6.3209 6.3209 6.5058 6.5058 6.5512 6.5512 6.9835 6.9835 7.0816 7.0816 7.3582 7.3582 7.5011 7.5011 7.7762 7.7762 7.8529 7.8529 7.9874 7.9874 8.3222 8.3222 8.4084 8.4084 8.6937 8.6937 8.8369 8.8369 8.9038 8.9038 8.9367 8.9367 8.9492 8.9492 9.2187 9.2187 9.2899 9.2899 9.5423 9.5423 9.6178 9.6178 9.7435 9.7435 10.0932 10.0932 12.5471 12.5471 13.5801 13.5801 13.6453 13.6453 13.8201 13.8201 13.9056 13.9056 14.1124 14.1124 16.5676 16.5676 16.6864 16.6864 16.7476 16.7476 16.9430 16.9430 17.1631 17.1631 17.2478 17.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4074 ( 10552 PWs) bands (ev): -62.0640 -62.0640 -44.7675 -44.7675 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3716 -22.3716 -20.3549 -20.3549 -20.3294 -20.3294 -20.2947 -20.2947 -20.2685 -20.2685 -15.0868 -15.0868 -14.8101 -14.8101 -14.7899 -14.7899 -7.5654 -7.5654 -7.3237 -7.3237 -7.1913 -7.1913 -6.0418 -6.0418 -5.7780 -5.7780 -5.6519 -5.6519 -5.5525 -5.5525 -5.4800 -5.4800 -5.4103 -5.4103 -1.7096 -1.7096 -1.4685 -1.4685 -1.3360 -1.3360 0.0933 0.0933 0.2695 0.2695 0.3334 0.3334 0.5742 0.5742 0.6474 0.6474 0.7351 0.7351 5.1869 5.1869 5.2379 5.2379 5.3785 5.3785 5.7043 5.7043 6.5274 6.5274 6.5418 6.5418 6.6880 6.6880 7.0083 7.0083 7.1347 7.1347 7.3231 7.3231 7.5135 7.5135 7.5738 7.5738 7.7602 7.7602 8.0368 8.0368 8.2353 8.2353 8.2977 8.2977 8.5139 8.5139 8.6930 8.6930 8.9634 8.9634 8.9907 8.9907 9.1549 9.1549 9.1732 9.1732 9.3239 9.3239 9.4187 9.4187 9.5896 9.5896 9.8720 9.8720 10.0333 10.0333 12.3841 12.3841 13.6355 13.6355 13.7195 13.7195 13.7842 13.7842 13.9090 13.9090 14.1825 14.1825 16.7289 16.7289 16.7563 16.7563 16.8819 16.8819 17.0744 17.0744 17.1852 17.1852 17.4187 17.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10563 PWs) bands (ev): -62.0640 -62.0640 -44.7682 -44.7682 -44.7657 -44.7657 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3972 -22.3972 -22.3624 -22.3624 -20.3538 -20.3538 -20.3385 -20.3385 -20.2844 -20.2844 -20.2693 -20.2693 -15.1005 -15.1005 -14.8281 -14.8281 -14.7774 -14.7774 -7.4827 -7.4827 -7.2754 -7.2754 -7.1796 -7.1796 -5.9962 -5.9962 -5.8159 -5.8159 -5.6080 -5.6080 -5.5781 -5.5781 -5.5094 -5.5094 -5.4046 -5.4046 -1.7761 -1.7761 -1.4567 -1.4567 -1.4341 -1.4341 -0.0388 -0.0388 0.2398 0.2398 0.4203 0.4203 0.4387 0.4387 0.5213 0.5213 0.6063 0.6063 5.0864 5.0864 5.2060 5.2060 5.5998 5.5998 5.8490 5.8490 5.9358 5.9358 6.4956 6.4956 6.8529 6.8529 7.1262 7.1262 7.3782 7.3782 7.4186 7.4186 7.5730 7.5730 7.6055 7.6055 8.0378 8.0378 8.1960 8.1960 8.3787 8.3787 8.4537 8.4537 8.4984 8.4984 8.8169 8.8169 8.8532 8.8532 9.0529 9.0529 9.3042 9.3042 9.3426 9.3426 9.4240 9.4240 9.7191 9.7191 9.7735 9.7735 9.9672 9.9672 10.0333 10.0333 12.6791 12.6791 12.7997 12.7997 13.0643 13.0643 14.1499 14.1499 14.1717 14.1717 14.2717 14.2717 15.6650 15.6650 15.7986 15.7986 16.4570 16.4570 16.7887 16.7887 17.1133 17.1133 17.5054 17.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2037 ( 10563 PWs) bands (ev): -62.0640 -62.0640 -44.7682 -44.7682 -44.7657 -44.7657 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3972 -22.3972 -22.3625 -22.3625 -20.3539 -20.3539 -20.3386 -20.3386 -20.2845 -20.2845 -20.2693 -20.2693 -15.0989 -15.0989 -14.8271 -14.8271 -14.7765 -14.7765 -7.5041 -7.5041 -7.2905 -7.2905 -7.1807 -7.1807 -6.0234 -6.0234 -5.7331 -5.7331 -5.6441 -5.6441 -5.5797 -5.5797 -5.4566 -5.4566 -5.4207 -5.4207 -1.8216 -1.8216 -1.4851 -1.4851 -1.3761 -1.3761 -0.0847 -0.0847 0.1076 0.1076 0.4258 0.4258 0.4866 0.4866 0.5610 0.5610 0.6510 0.6510 5.1091 5.1091 5.2430 5.2430 5.5733 5.5733 5.9379 5.9379 6.1263 6.1263 6.5273 6.5273 6.8182 6.8182 7.0643 7.0643 7.3289 7.3289 7.3818 7.3818 7.5776 7.5776 7.7910 7.7910 7.9251 7.9251 8.2336 8.2336 8.3334 8.3334 8.4225 8.4225 8.5143 8.5143 8.6591 8.6591 8.7963 8.7963 9.0017 9.0017 9.1736 9.1736 9.3915 9.3915 9.5910 9.5910 9.6294 9.6294 9.8040 9.8040 9.9066 9.9066 10.0669 10.0669 12.5846 12.5846 12.8574 12.8574 13.2085 13.2085 14.0924 14.0924 14.1534 14.1534 14.2925 14.2925 15.9270 15.9270 16.0547 16.0547 16.4906 16.4906 16.6883 16.6883 17.1151 17.1151 17.1848 17.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.4074 ( 10574 PWs) bands (ev): -62.0640 -62.0640 -44.7682 -44.7682 -44.7658 -44.7658 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3972 -22.3972 -22.3626 -22.3626 -20.3540 -20.3540 -20.3386 -20.3386 -20.2847 -20.2847 -20.2694 -20.2694 -15.0972 -15.0972 -14.8261 -14.8261 -14.7757 -14.7757 -7.5249 -7.5249 -7.3053 -7.3053 -7.1818 -7.1818 -6.0364 -6.0364 -5.6932 -5.6932 -5.6366 -5.6366 -5.5688 -5.5688 -5.4540 -5.4540 -5.4143 -5.4143 -1.8655 -1.8655 -1.4846 -1.4846 -1.3497 -1.3497 -0.1217 -0.1217 0.0059 0.0059 0.4483 0.4483 0.5065 0.5065 0.6046 0.6046 0.6643 0.6643 5.1544 5.1544 5.2567 5.2567 5.5475 5.5475 6.0231 6.0231 6.3480 6.3480 6.5505 6.5505 6.8212 6.8212 7.1388 7.1388 7.2755 7.2755 7.3548 7.3548 7.4009 7.4009 7.9096 7.9096 8.0046 8.0046 8.0721 8.0721 8.1383 8.1383 8.4783 8.4783 8.5464 8.5464 8.6517 8.6517 8.6731 8.6731 9.0892 9.0892 9.1306 9.1306 9.3020 9.3020 9.6006 9.6006 9.6750 9.6750 9.8024 9.8024 9.8758 9.8758 10.0522 10.0522 12.6570 12.6570 12.7313 12.7313 13.3530 13.3530 14.0588 14.0588 14.1841 14.1841 14.2539 14.2539 16.4042 16.4042 16.4241 16.4241 16.6682 16.6682 16.7407 16.7407 16.8960 16.8960 17.0162 17.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10574 PWs) bands (ev): -62.0640 -62.0640 -44.7676 -44.7676 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3715 -22.3715 -20.3556 -20.3556 -20.3265 -20.3265 -20.2968 -20.2968 -20.2679 -20.2679 -15.0878 -15.0878 -14.8177 -14.8177 -14.7886 -14.7886 -7.4909 -7.4909 -7.3361 -7.3361 -7.1793 -7.1793 -6.0242 -6.0242 -5.7738 -5.7738 -5.6896 -5.6896 -5.6537 -5.6537 -5.4685 -5.4685 -5.4133 -5.4133 -1.6919 -1.6919 -1.3886 -1.3886 -1.3809 -1.3809 0.1174 0.1174 0.3231 0.3231 0.4370 0.4370 0.5025 0.5025 0.6670 0.6670 0.7076 0.7076 5.2002 5.2002 5.2208 5.2208 5.4374 5.4374 5.5777 5.5777 6.0080 6.0080 6.3650 6.3650 6.6277 6.6277 6.7334 6.7334 6.9784 6.9784 7.2885 7.2885 7.6981 7.6981 7.8168 7.8168 8.1058 8.1058 8.3324 8.3324 8.4631 8.4631 8.4996 8.4996 8.6052 8.6052 8.7109 8.7109 8.7966 8.7966 8.8291 8.8291 8.9766 8.9766 9.1834 9.1834 9.2959 9.2959 9.5596 9.5596 9.6339 9.6339 9.8131 9.8131 10.0340 10.0340 12.8916 12.8916 13.3062 13.3062 13.5439 13.5439 13.8678 13.8678 13.9615 13.9615 14.0573 14.0573 16.1183 16.1183 16.4691 16.4691 16.7791 16.7791 16.9972 16.9972 17.2265 17.2265 17.5203 17.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2037 ( 10563 PWs) bands (ev): -62.0640 -62.0640 -44.7675 -44.7675 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3715 -22.3715 -20.3559 -20.3559 -20.3265 -20.3265 -20.2969 -20.2969 -20.2678 -20.2678 -15.0874 -15.0874 -14.8138 -14.8138 -14.7892 -14.7892 -7.5135 -7.5135 -7.3538 -7.3538 -7.1774 -7.1774 -6.0378 -6.0378 -5.7776 -5.7776 -5.6774 -5.6774 -5.5891 -5.5891 -5.4770 -5.4770 -5.4080 -5.4080 -1.7071 -1.7071 -1.4275 -1.4275 -1.3501 -1.3501 0.0900 0.0900 0.2834 0.2834 0.4416 0.4416 0.5209 0.5209 0.6446 0.6446 0.7149 0.7149 5.1164 5.1164 5.3284 5.3284 5.4153 5.4153 5.6702 5.6702 6.1426 6.1426 6.5295 6.5295 6.6193 6.6193 6.8537 6.8537 7.0202 7.0202 7.2637 7.2637 7.5162 7.5162 7.8418 7.8418 8.0802 8.0802 8.2274 8.2274 8.3278 8.3278 8.4396 8.4396 8.5012 8.5012 8.6130 8.6130 8.8120 8.8120 8.9619 8.9619 9.0763 9.0763 9.2396 9.2396 9.3029 9.3029 9.4868 9.4868 9.6528 9.6528 9.8086 9.8086 9.9499 9.9499 12.6915 12.6915 13.3614 13.3614 13.6285 13.6285 13.8523 13.8523 13.9481 13.9481 14.1722 14.1722 16.3248 16.3248 16.5746 16.5746 16.8740 16.8740 17.0148 17.0148 17.3119 17.3119 17.4382 17.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.4074 ( 10546 PWs) bands (ev): -62.0640 -62.0640 -44.7675 -44.7675 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3716 -22.3716 -20.3561 -20.3561 -20.3267 -20.3267 -20.2968 -20.2968 -20.2678 -20.2678 -15.0870 -15.0870 -14.8112 -14.8112 -14.7886 -14.7886 -7.5358 -7.5358 -7.3691 -7.3691 -7.1757 -7.1757 -6.0830 -6.0830 -5.7307 -5.7307 -5.6258 -5.6258 -5.5654 -5.5654 -5.4781 -5.4781 -5.4303 -5.4303 -1.7170 -1.7170 -1.4484 -1.4484 -1.3431 -1.3431 0.0878 0.0878 0.2509 0.2509 0.3955 0.3955 0.5384 0.5384 0.6414 0.6414 0.7221 0.7221 5.0439 5.0439 5.3319 5.3319 5.4693 5.4693 5.7886 5.7886 6.3741 6.3741 6.6245 6.6245 6.6742 6.6742 6.9584 6.9584 7.1334 7.1334 7.2208 7.2208 7.4178 7.4178 7.6984 7.6984 7.9913 7.9913 8.1018 8.1018 8.1748 8.1748 8.3605 8.3605 8.3852 8.3852 8.5615 8.5615 8.9049 8.9049 9.0950 9.0950 9.1792 9.1792 9.2591 9.2591 9.3693 9.3693 9.4514 9.4514 9.6038 9.6038 9.7327 9.7327 9.8930 9.8930 12.6300 12.6300 13.1866 13.1866 13.6881 13.6881 13.8418 13.8418 14.1204 14.1204 14.2121 14.2121 16.6784 16.6784 16.8061 16.8061 16.8962 16.8962 17.1088 17.1088 17.2686 17.2687 17.3915 17.3915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10554 PWs) bands (ev): -62.0640 -62.0640 -44.7669 -44.7669 -44.7669 -44.7669 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3803 -22.3803 -22.3802 -22.3802 -20.3570 -20.3570 -20.3125 -20.3125 -20.3104 -20.3104 -20.2670 -20.2670 -15.0841 -15.0841 -14.8034 -14.8034 -14.8026 -14.8026 -7.4355 -7.4355 -7.4225 -7.4225 -7.1743 -7.1743 -5.9725 -5.9725 -5.7745 -5.7745 -5.7687 -5.7687 -5.7183 -5.7183 -5.4241 -5.4241 -5.3978 -5.3978 -1.6629 -1.6629 -1.3661 -1.3661 -1.3580 -1.3580 0.1883 0.1883 0.3336 0.3336 0.4650 0.4650 0.5344 0.5344 0.6789 0.6789 0.7285 0.7285 5.1924 5.1924 5.3620 5.3620 5.3754 5.3754 5.7432 5.7432 5.9737 5.9737 5.9902 5.9902 6.4003 6.4003 6.8893 6.8893 6.9045 6.9045 6.9614 6.9614 8.0682 8.0682 8.0854 8.0854 8.1509 8.1509 8.1842 8.1842 8.4234 8.4234 8.4824 8.4824 8.5198 8.5198 8.5445 8.5445 8.8388 8.8388 8.9143 8.9143 8.9704 8.9704 8.9761 8.9761 9.3046 9.3046 9.3192 9.3192 9.7681 9.7681 9.7690 9.7690 9.9586 9.9586 13.3200 13.3200 13.4253 13.4253 13.4544 13.4544 13.8233 13.8233 13.8795 13.8795 13.8957 13.8957 15.8881 15.8881 16.9810 16.9810 16.9864 16.9864 17.1921 17.1921 17.3700 17.3700 17.4053 17.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2037 ( 10548 PWs) bands (ev): -62.0640 -62.0640 -44.7669 -44.7669 -44.7669 -44.7669 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3803 -22.3803 -22.3803 -22.3803 -20.3573 -20.3573 -20.3125 -20.3125 -20.3106 -20.3106 -20.2669 -20.2669 -15.0840 -15.0840 -14.8016 -14.8016 -14.8008 -14.8008 -7.4552 -7.4552 -7.4420 -7.4420 -7.1701 -7.1701 -6.0750 -6.0750 -5.7250 -5.7250 -5.7107 -5.7107 -5.6166 -5.6166 -5.4499 -5.4499 -5.4252 -5.4252 -1.6659 -1.6659 -1.3780 -1.3780 -1.3698 -1.3698 0.1902 0.1902 0.3254 0.3254 0.4389 0.4389 0.5098 0.5098 0.6782 0.6782 0.7236 0.7236 5.0509 5.0509 5.3970 5.3970 5.4132 5.4132 5.7989 5.7989 6.1259 6.1259 6.1421 6.1421 6.6536 6.6536 6.9097 6.9097 6.9197 6.9197 7.0318 7.0318 7.8856 7.8856 7.9115 7.9115 8.1273 8.1273 8.1669 8.1669 8.1767 8.1767 8.3642 8.3642 8.4279 8.4279 8.4529 8.4529 8.9177 8.9177 9.0961 9.0961 9.1211 9.1211 9.1289 9.1289 9.3365 9.3365 9.3529 9.3529 9.6650 9.6650 9.6677 9.6677 9.8225 9.8225 13.2024 13.2024 13.2710 13.2710 13.2961 13.2961 13.9761 13.9761 14.0314 14.0314 14.0523 14.0523 16.1873 16.1873 17.0791 17.0791 17.0958 17.0958 17.2992 17.2992 17.4167 17.4167 17.4403 17.4403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4074 ( 10536 PWs) bands (ev): -62.0640 -62.0640 -44.7669 -44.7669 -44.7669 -44.7669 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3804 -22.3804 -22.3803 -22.3803 -20.3576 -20.3576 -20.3125 -20.3125 -20.3108 -20.3108 -20.2668 -20.2668 -15.0839 -15.0839 -14.7999 -14.7999 -14.7991 -14.7991 -7.4744 -7.4744 -7.4609 -7.4609 -7.1657 -7.1657 -6.1428 -6.1428 -5.6633 -5.6633 -5.6470 -5.6470 -5.5420 -5.5420 -5.4884 -5.4884 -5.4665 -5.4665 -1.6690 -1.6690 -1.3905 -1.3905 -1.3822 -1.3822 0.1967 0.1967 0.3201 0.3201 0.4158 0.4158 0.4815 0.4815 0.6744 0.6744 0.7166 0.7166 4.9452 4.9452 5.4330 5.4330 5.4514 5.4514 5.8403 5.8403 6.3165 6.3165 6.3289 6.3289 6.8352 6.8352 6.9027 6.9027 6.9211 6.9211 7.2997 7.2997 7.7080 7.7080 7.8181 7.8181 7.8435 7.8435 8.0015 8.0015 8.0360 8.0360 8.2545 8.2545 8.4140 8.4140 8.4317 8.4317 8.9557 8.9557 9.2635 9.2635 9.2790 9.2790 9.3962 9.3962 9.4223 9.4223 9.4613 9.4613 9.4827 9.4827 9.5081 9.5081 9.5113 9.5113 13.1217 13.1217 13.1623 13.1623 13.1731 13.1731 14.0922 14.0922 14.1487 14.1487 14.1673 14.1673 16.6148 16.6148 17.1544 17.1544 17.1866 17.1866 17.4199 17.4199 17.4864 17.4864 17.5090 17.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2037 ( 10573 PWs) bands (ev): -62.0640 -62.0640 -44.7686 -44.7686 -44.7653 -44.7653 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.4025 -22.4025 -22.3565 -22.3565 -20.3522 -20.3522 -20.3464 -20.3464 -20.2762 -20.2762 -20.2708 -20.2708 -15.1107 -15.1107 -14.8351 -14.8351 -14.7686 -14.7686 -7.4853 -7.4853 -7.2324 -7.2324 -7.1813 -7.1813 -6.0451 -6.0451 -5.6935 -5.6935 -5.5899 -5.5899 -5.5390 -5.5390 -5.4601 -5.4601 -5.4214 -5.4214 -1.9339 -1.9339 -1.5344 -1.5344 -1.4179 -1.4179 -0.2430 -0.2430 -0.0516 -0.0516 0.3526 0.3526 0.4438 0.4438 0.5291 0.5291 0.5982 0.5982 5.1171 5.1171 5.2529 5.2529 5.5678 5.5678 6.1109 6.1109 6.2653 6.2653 6.5007 6.5007 7.0145 7.0145 7.3202 7.3202 7.4398 7.4398 7.4652 7.4652 7.7002 7.7002 7.8931 7.8931 8.0347 8.0347 8.1284 8.1284 8.2481 8.2481 8.3084 8.3084 8.3782 8.3782 8.8103 8.8103 8.8228 8.8228 9.2097 9.2097 9.2643 9.2643 9.5891 9.5891 9.7458 9.7458 9.8710 9.8710 9.9145 9.9145 9.9716 9.9716 10.2063 10.2063 12.5418 12.5418 12.6013 12.6013 12.6962 12.6962 14.1800 14.1800 14.2732 14.2732 14.3548 14.3548 15.4883 15.4883 15.5177 15.5177 16.4713 16.4713 16.6326 16.6326 16.8425 16.8425 16.9949 16.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2037 ( 10566 PWs) bands (ev): -62.0640 -62.0640 -44.7680 -44.7680 -44.7659 -44.7659 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3950 -22.3950 -22.3650 -22.3650 -20.3537 -20.3537 -20.3365 -20.3365 -20.2870 -20.2870 -20.2693 -20.2693 -15.0947 -15.0947 -14.8252 -14.8252 -14.7786 -14.7786 -7.5206 -7.5206 -7.2852 -7.2852 -7.1902 -7.1902 -6.0743 -6.0743 -5.6721 -5.6721 -5.5984 -5.5984 -5.5888 -5.5888 -5.5114 -5.5114 -5.4531 -5.4531 -1.7752 -1.7752 -1.4749 -1.4749 -1.3678 -1.3678 -0.0105 -0.0105 0.1699 0.1699 0.3742 0.3742 0.5247 0.5247 0.5820 0.5820 0.6906 0.6906 5.0532 5.0532 5.2463 5.2463 5.5685 5.5685 5.8128 5.8128 6.2596 6.2596 6.4911 6.4911 6.7617 6.7617 7.1832 7.1832 7.3057 7.3057 7.3599 7.3599 7.3984 7.3984 7.7449 7.7449 7.8270 7.8270 8.1612 8.1612 8.2414 8.2414 8.3652 8.3652 8.4485 8.4485 8.7747 8.7747 8.9282 8.9282 9.1131 9.1131 9.1406 9.1406 9.3834 9.3834 9.4262 9.4262 9.6312 9.6312 9.7070 9.7070 9.7425 9.7425 10.1602 10.1602 12.6296 12.6296 13.0596 13.0596 13.1548 13.1548 14.0741 14.0741 14.1609 14.1609 14.2473 14.2473 16.1688 16.1688 16.2376 16.2376 16.5910 16.5910 16.6783 16.6783 17.1505 17.1505 17.2541 17.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2037 ( 10563 PWs) bands (ev): -62.0640 -62.0640 -44.7676 -44.7676 -44.7663 -44.7663 -29.0140 -29.0140 -28.7287 -28.7287 -28.7244 -28.7244 -22.3888 -22.3888 -22.3716 -22.3716 -20.3558 -20.3558 -20.3267 -20.3267 -20.2967 -20.2967 -20.2679 -20.2679 -15.0874 -15.0874 -14.8153 -14.8153 -14.7878 -14.7878 -7.5139 -7.5139 -7.3518 -7.3518 -7.1777 -7.1777 -6.0676 -6.0676 -5.7330 -5.7330 -5.6796 -5.6796 -5.5606 -5.5606 -5.5010 -5.5010 -5.4268 -5.4268 -1.7015 -1.7015 -1.4307 -1.4307 -1.3519 -1.3519 0.1088 0.1088 0.2866 0.2866 0.3993 0.3993 0.5350 0.5350 0.6435 0.6435 0.7196 0.7196 5.0854 5.0854 5.2709 5.2709 5.4924 5.4924 5.6910 5.6910 6.1965 6.1965 6.4425 6.4425 6.6542 6.6542 6.9106 6.9106 7.0084 7.0084 7.2783 7.2783 7.6092 7.6092 7.7420 7.7420 7.9868 7.9868 8.0976 8.0976 8.2550 8.2550 8.4699 8.4699 8.6147 8.6147 8.7077 8.7077 8.8617 8.8617 8.9115 8.9115 9.0212 9.0212 9.2657 9.2657 9.3795 9.3795 9.5468 9.5468 9.5934 9.5934 9.6958 9.6958 10.0076 10.0076 12.8242 12.8242 13.1392 13.1392 13.6010 13.6010 13.8668 13.8668 14.0674 14.0674 14.1542 14.1542 16.3515 16.3515 16.6583 16.6583 16.8471 16.8471 16.9866 16.9866 17.1693 17.1693 17.5368 17.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3712 ev ! total energy = -844.73968796 Ry Harris-Foulkes estimate = -844.73968796 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.49204209 Ry hartree contribution = 192.57876911 Ry xc contribution = -183.62301804 Ry ewald contribution = -608.20339694 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Ba3MgNb2O9.save init_run : 10.52s CPU 10.72s WALL ( 1 calls) electrons : 662.36s CPU 665.91s WALL ( 1 calls) Called by init_run: wfcinit : 9.70s CPU 9.77s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 586.45s CPU 589.52s WALL ( 19 calls) sum_band : 72.64s CPU 73.08s WALL ( 19 calls) v_of_rho : 0.39s CPU 0.40s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.36s CPU 0.37s WALL ( 20 calls) newd : 2.42s CPU 2.47s WALL ( 20 calls) mix_rho : 0.40s CPU 0.39s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.38s WALL ( 936 calls) cegterg : 581.44s CPU 584.22s WALL ( 456 calls) Called by sum_band: sum_band:bec : 3.55s CPU 3.54s WALL ( 456 calls) addusdens : 1.61s CPU 1.63s WALL ( 19 calls) Called by *egterg: h_psi : 318.43s CPU 320.51s WALL ( 2116 calls) s_psi : 12.23s CPU 12.36s WALL ( 2116 calls) g_psi : 0.16s CPU 0.19s WALL ( 1636 calls) cdiaghg : 209.82s CPU 210.17s WALL ( 2092 calls) cegterg:over : 22.89s CPU 23.02s WALL ( 1636 calls) cegterg:upda : 10.20s CPU 10.18s WALL ( 1636 calls) cegterg:last : 4.28s CPU 4.33s WALL ( 456 calls) cdiaghg:chol : 7.11s CPU 6.97s WALL ( 2092 calls) cdiaghg:inve : 5.78s CPU 5.81s WALL ( 2092 calls) cdiaghg:para : 17.74s CPU 17.75s WALL ( 4184 calls) Called by h_psi: h_psi:vloc : 289.93s CPU 292.10s WALL ( 2116 calls) h_psi:vnl : 28.10s CPU 27.97s WALL ( 2116 calls) add_vuspsi : 11.69s CPU 11.53s WALL ( 2116 calls) General routines calbec : 22.97s CPU 22.98s WALL ( 2572 calls) fft : 1.46s CPU 1.43s WALL ( 604 calls) ffts : 0.13s CPU 0.13s WALL ( 156 calls) fftw : 341.40s CPU 344.07s WALL ( 812304 calls) interpolate : 0.43s CPU 0.42s WALL ( 156 calls) Parallel routines fft_scatter : 297.82s CPU 299.95s WALL ( 813064 calls) PWSCF : 11m35.92s CPU 11m43.69s WALL This run was terminated on: 22:43: 6 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=