Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:41 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 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 29 28 8 1999 1950 280 Max 30 29 9 2005 1981 290 Sum 2107 2077 583 144181 141451 20519 bravais-lattice index = 14 lattice parameter (alat) = 9.7132 a.u. unit-cell volume = 1463.7325 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.713192 celldm(2)= 1.000000 celldm(3)= 1.844358 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 1.844358 ) 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 0.542194 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 0.9221790 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9221790 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9221790 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9221790 ) 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9221790 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9221790 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1807314), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1807314), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1807314), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1807314), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1807314), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1807314), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1807314), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1807314), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1807314), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1807314), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 144181 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 141451 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 504, 188) NL pseudopotentials 1.68 Mb ( 252, 436) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2001) G-vector shells 0.01 Mb ( 995) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.78 Mb ( 504, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.50 Mb ( 436, 2, 188) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 154.65675, renormalised to 156.00000 Starting wfc are 16 randomized atomic wfcs + 172 random wfc total cpu time spent up to now is 6.6 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 64.0 secs total energy = -1449.08041413 Ry Harris-Foulkes estimate = -1450.26258151 Ry estimated scf accuracy < 1.58495291 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.7 total cpu time spent up to now is 100.6 secs total energy = -1449.10455255 Ry Harris-Foulkes estimate = -1450.49027416 Ry estimated scf accuracy < 3.09982008 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.0 total cpu time spent up to now is 122.2 secs total energy = -1449.82488039 Ry Harris-Foulkes estimate = -1449.94056054 Ry estimated scf accuracy < 0.30300448 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.7 total cpu time spent up to now is 142.9 secs total energy = -1449.87038163 Ry Harris-Foulkes estimate = -1449.87451262 Ry estimated scf accuracy < 0.01159847 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 9.8 total cpu time spent up to now is 185.7 secs total energy = -1449.87397381 Ry Harris-Foulkes estimate = -1449.87496294 Ry estimated scf accuracy < 0.00216510 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.6 total cpu time spent up to now is 204.9 secs total energy = -1449.87445138 Ry Harris-Foulkes estimate = -1449.87449375 Ry estimated scf accuracy < 0.00012964 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 4.0 total cpu time spent up to now is 225.4 secs total energy = -1449.87447753 Ry Harris-Foulkes estimate = -1449.87448193 Ry estimated scf accuracy < 0.00001008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 4.4 total cpu time spent up to now is 249.6 secs total energy = -1449.87448065 Ry Harris-Foulkes estimate = -1449.87448123 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.3 total cpu time spent up to now is 270.7 secs total energy = -1449.87448094 Ry Harris-Foulkes estimate = -1449.87448096 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 5.1 total cpu time spent up to now is 296.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17637 PWs) bands (ev): -43.2211 -43.2211 -43.1656 -43.1656 -43.1599 -43.1599 -43.1037 -43.1037 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0881 -43.0881 -43.0881 -43.0881 -43.0880 -43.0880 -43.0880 -43.0880 -20.0292 -20.0292 -19.9548 -19.9548 -19.9413 -19.9413 -19.9220 -19.9220 -19.9043 -19.9043 -19.8980 -19.8980 -19.8910 -19.8910 -19.8801 -19.8801 -19.8746 -19.8746 -19.7676 -19.7676 -19.7444 -19.7444 -19.5883 -19.5883 -19.3942 -19.3942 -19.3791 -19.3791 -19.3215 -19.3215 -19.3152 -19.3152 -19.2682 -19.2682 -19.2560 -19.2560 -19.2522 -19.2522 -19.2443 -19.2443 -19.2363 -19.2363 -19.2109 -19.2109 -19.2035 -19.2035 -19.1722 -19.1722 -19.1617 -19.1617 -19.1578 -19.1578 -19.1540 -19.1540 -19.1204 -19.1204 -19.1103 -19.1103 -19.0662 -19.0662 -19.0440 -19.0440 -18.9830 -18.9830 -18.9414 -18.9414 -18.9406 -18.9406 -18.9207 -18.9207 -18.8986 -18.8986 -7.0292 -7.0292 -7.0126 -7.0126 6.3962 6.3962 6.5821 6.5821 6.6201 6.6201 6.6272 6.6272 6.6343 6.6343 6.6415 6.6415 8.2870 8.2870 10.0771 10.0771 10.3643 10.3643 11.7966 11.7966 12.1622 12.1622 12.2046 12.2046 12.2818 12.2818 12.2963 12.2963 12.4119 12.4119 12.4235 12.4235 12.4884 12.4884 12.4924 12.4924 12.6438 12.6438 12.8342 12.8342 12.9208 12.9208 12.9286 12.9286 13.1731 13.1731 13.1839 13.1839 13.3940 13.3940 13.4007 13.4007 13.5399 13.5399 13.5565 13.5565 13.5627 13.5627 13.7610 13.7610 13.8891 13.8891 14.1073 14.1073 14.1271 14.1271 14.1530 14.1530 14.1728 14.1728 14.2920 14.2920 14.3171 14.3171 14.4147 14.4147 14.8010 14.8010 14.8386 14.8386 15.1667 15.1667 15.1751 15.1751 15.1952 15.1952 15.2187 15.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1807 ( 17697 PWs) bands (ev): -43.2134 -43.2134 -43.1921 -43.1921 -43.1332 -43.1332 -43.1116 -43.1116 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0898 -43.0880 -43.0880 -43.0880 -43.0880 -43.0880 -43.0880 -43.0880 -43.0880 -20.0053 -20.0053 -19.9659 -19.9659 -19.9307 -19.9307 -19.9178 -19.9178 -19.9024 -19.9024 -19.8969 -19.8969 -19.8894 -19.8894 -19.8869 -19.8869 -19.8826 -19.8826 -19.8470 -19.8470 -19.6656 -19.6656 -19.6078 -19.6078 -19.3866 -19.3866 -19.3655 -19.3655 -19.3521 -19.3521 -19.3265 -19.3265 -19.2774 -19.2774 -19.2614 -19.2614 -19.2469 -19.2469 -19.2437 -19.2437 -19.2215 -19.2215 -19.1981 -19.1981 -19.1905 -19.1905 -19.1885 -19.1885 -19.1734 -19.1734 -19.1656 -19.1656 -19.1394 -19.1394 -19.1193 -19.1193 -19.0854 -19.0854 -19.0646 -19.0646 -19.0283 -19.0283 -18.9775 -18.9775 -18.9621 -18.9621 -18.9516 -18.9516 -18.9198 -18.9198 -18.9043 -18.9043 -7.0250 -7.0250 -7.0167 -7.0167 6.4322 6.4322 6.5230 6.5230 6.6231 6.6231 6.6305 6.6305 6.6308 6.6308 6.6379 6.6379 8.5637 8.5637 9.2680 9.2680 11.1539 11.1539 11.6799 11.6799 12.2366 12.2366 12.2883 12.2883 12.3429 12.3429 12.3564 12.3564 12.4093 12.4093 12.4228 12.4228 12.4347 12.4347 12.4724 12.4724 12.6336 12.6336 12.6985 12.6985 12.8499 12.8499 12.8584 12.8584 12.9724 12.9724 12.9813 12.9813 13.4780 13.4780 13.5548 13.5548 13.5632 13.5632 13.6059 13.6059 13.6550 13.6550 13.6646 13.6646 14.0646 14.0646 14.0810 14.0810 14.0832 14.0832 14.0956 14.0956 14.1161 14.1161 14.3296 14.3296 14.4080 14.4080 14.4339 14.4339 14.6458 14.6458 14.6765 14.6765 15.0773 15.0773 15.0792 15.0792 15.3059 15.3059 15.3184 15.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9799 0.9799 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17652 PWs) bands (ev): -43.2130 -43.2130 -43.1597 -43.1597 -43.1543 -43.1543 -43.1051 -43.1051 -43.1015 -43.1015 -43.1003 -43.1003 -43.0931 -43.0931 -43.0921 -43.0921 -43.0914 -43.0914 -43.0906 -43.0906 -43.0811 -43.0811 -43.0798 -43.0798 -20.0237 -20.0237 -19.9583 -19.9583 -19.9383 -19.9383 -19.9187 -19.9187 -19.9103 -19.9103 -19.9011 -19.9011 -19.8938 -19.8938 -19.8791 -19.8791 -19.8619 -19.8619 -19.7753 -19.7753 -19.7542 -19.7542 -19.6075 -19.6075 -19.3774 -19.3774 -19.3620 -19.3620 -19.3152 -19.3152 -19.3048 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14.7249 14.7249 14.8908 14.8908 14.9275 14.9275 14.9892 14.9892 15.0514 15.0514 15.1279 15.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9604 0.9604 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1807 ( 17677 PWs) bands (ev): -43.2056 -43.2056 -43.1852 -43.1852 -43.1286 -43.1286 -43.1080 -43.1080 -43.1034 -43.1034 -43.1001 -43.1001 -43.0988 -43.0988 -43.0963 -43.0963 -43.0864 -43.0864 -43.0857 -43.0857 -43.0824 -43.0824 -43.0814 -43.0814 -20.0034 -20.0034 -19.9694 -19.9694 -19.9295 -19.9295 -19.9173 -19.9173 -19.9072 -19.9072 -19.9046 -19.9046 -19.8885 -19.8885 -19.8793 -19.8793 -19.8703 -19.8703 -19.8470 -19.8470 -19.6811 -19.6811 -19.6262 -19.6262 -19.3723 -19.3723 -19.3547 -19.3547 -19.3355 -19.3355 -19.3133 -19.3133 -19.2804 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14.7653 14.9070 14.9070 14.9627 14.9627 15.1223 15.1223 15.3372 15.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.2246 0.2246 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17682 PWs) bands (ev): -43.1909 -43.1909 -43.1441 -43.1441 -43.1393 -43.1393 -43.1299 -43.1299 -43.1120 -43.1120 -43.1051 -43.1051 -43.1027 -43.1027 -43.0959 -43.0959 -43.0945 -43.0945 -43.0919 -43.0919 -43.0785 -43.0785 -43.0777 -43.0777 -20.0101 -20.0101 -19.9660 -19.9660 -19.9315 -19.9315 -19.9176 -19.9176 -19.9120 -19.9120 -19.9062 -19.9062 -19.8830 -19.8830 -19.8691 -19.8691 -19.8277 -19.8277 -19.7948 -19.7948 -19.7847 -19.7847 -19.6633 -19.6633 -19.3485 -19.3485 -19.3367 -19.3367 -19.3250 -19.3250 -19.3006 -19.3006 -19.2891 -19.2891 -19.2742 -19.2742 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14.9937 14.9937 15.0181 15.0181 15.1355 15.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-19.2397 -19.2397 -19.2223 -19.2223 -19.2109 -19.2109 -19.1719 -19.1719 -19.1554 -19.1554 -19.1394 -19.1394 -19.1249 -19.1249 -19.0969 -19.0969 -19.0653 -19.0653 -19.0556 -19.0556 -19.0487 -19.0487 -19.0346 -19.0346 -19.0306 -19.0306 -19.0257 -19.0257 -19.0197 -19.0197 -18.9686 -18.9686 -18.9495 -18.9495 -7.0122 -7.0122 -7.0078 -7.0078 6.4563 6.4563 6.4940 6.4940 6.5703 6.5703 6.5720 6.5720 6.6369 6.6369 6.6771 6.6771 9.5422 9.5422 10.0344 10.0344 11.3010 11.3010 11.4769 11.4769 11.5131 11.5131 11.7182 11.7182 11.9039 11.9039 11.9067 11.9067 12.0255 12.0255 12.1284 12.1284 12.4053 12.4053 12.4862 12.4862 12.6146 12.6146 12.6355 12.6355 12.7594 12.7594 12.8207 12.8207 12.8439 12.8439 12.9706 12.9706 13.0566 13.0566 13.1173 13.1173 13.5905 13.5905 13.6882 13.6882 13.8660 13.8660 13.9345 13.9345 14.0992 14.0992 14.1536 14.1536 14.2035 14.2035 14.3639 14.3639 14.3859 14.3859 14.4861 14.4861 14.5337 14.5337 14.6033 14.6033 14.6610 14.6610 14.7307 14.7307 14.8468 14.8468 14.9105 14.9105 15.2110 15.2110 15.3474 15.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8095 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17702 PWs) bands (ev): -43.1617 -43.1617 -43.1599 -43.1599 -43.1245 -43.1245 -43.1227 -43.1227 -43.1204 -43.1204 -43.1196 -43.1196 -43.1161 -43.1161 -43.0979 -43.0979 -43.0963 -43.0963 -43.0831 -43.0831 -43.0823 -43.0823 -43.0781 -43.0781 -20.0010 -20.0010 -19.9714 -19.9714 -19.9314 -19.9314 -19.9158 -19.9158 -19.9129 -19.9129 -19.9088 -19.9088 -19.8486 -19.8486 -19.8464 -19.8464 -19.8331 -19.8331 -19.8303 -19.8303 -19.7474 -19.7474 -19.7366 -19.7366 -19.3472 -19.3472 -19.3444 -19.3444 -19.3223 -19.3223 -19.2978 -19.2978 -19.2841 -19.2841 -19.2710 -19.2710 -19.2439 -19.2439 -19.2277 -19.2277 -19.2052 -19.2052 -19.1980 -19.1980 -19.1768 -19.1768 -19.1418 -19.1418 -19.1407 -19.1407 -19.1056 -19.1056 -19.0949 -19.0949 -19.0710 -19.0710 -19.0675 -19.0675 -19.0549 -19.0549 -19.0535 -19.0535 -19.0300 -19.0300 -19.0190 -19.0190 -19.0067 -19.0067 -18.9843 -18.9843 -18.9805 -18.9805 -7.0087 -7.0087 -7.0042 -7.0042 6.4137 6.4137 6.4923 6.4923 6.5502 6.5502 6.5559 6.5559 6.6653 6.6653 6.7168 6.7168 10.2769 10.2769 10.3731 10.3731 11.0879 11.0879 11.2172 11.2172 11.3290 11.3290 11.3904 11.3904 11.7021 11.7021 11.8707 11.8707 11.9481 11.9481 12.0406 12.0406 12.2786 12.2786 12.4152 12.4152 12.4328 12.4328 12.6987 12.6987 12.7585 12.7585 12.8070 12.8070 12.9834 12.9834 13.1033 13.1033 13.1488 13.1488 13.1955 13.1955 13.3290 13.3290 13.3419 13.3419 13.9287 13.9287 13.9655 13.9655 13.9831 13.9831 14.1190 14.1190 14.2509 14.2509 14.3001 14.3001 14.4628 14.4628 14.5474 14.5474 14.6389 14.6389 14.6934 14.6934 14.9432 14.9432 14.9798 14.9798 15.0071 15.0071 15.0616 15.0616 15.3029 15.3029 15.3214 15.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1807 ( 17702 PWs) bands (ev): -43.1565 -43.1565 -43.1549 -43.1549 -43.1420 -43.1420 -43.1405 -43.1405 -43.1135 -43.1135 -43.1066 -43.1066 -43.1028 -43.1028 -43.1018 -43.1018 -43.0885 -43.0885 -43.0875 -43.0875 -43.0875 -43.0875 -43.0807 -43.0807 -19.9953 -19.9953 -19.9801 -19.9801 -19.9281 -19.9281 -19.9189 -19.9189 -19.9106 -19.9106 -19.8975 -19.8975 -19.8830 -19.8830 -19.8701 -19.8701 -19.8001 -19.8001 -19.7898 -19.7898 -19.7601 -19.7601 -19.7495 -19.7495 -19.3428 -19.3428 -19.3307 -19.3307 -19.3246 -19.3246 -19.3042 -19.3042 -19.2821 -19.2821 -19.2713 -19.2713 -19.2631 -19.2631 -19.2496 -19.2496 -19.1895 -19.1895 -19.1685 -19.1685 -19.1583 -19.1583 -19.1520 -19.1520 -19.1406 -19.1406 -19.1161 -19.1161 -19.0959 -19.0959 -19.0895 -19.0895 -19.0833 -19.0833 -19.0763 -19.0763 -19.0354 -19.0354 -19.0256 -19.0256 -19.0031 -19.0031 -18.9984 -18.9984 -18.9868 -18.9868 -18.9818 -18.9818 -7.0076 -7.0076 -7.0053 -7.0053 6.4256 6.4256 6.4639 6.4639 6.5536 6.5536 6.5563 6.5563 6.6852 6.6852 6.7123 6.7123 10.4220 10.4220 10.4487 10.4487 10.7150 10.7150 10.8444 10.8444 11.5930 11.5930 11.6514 11.6514 11.7170 11.7170 11.8231 11.8231 12.0389 12.0389 12.2639 12.2639 12.3355 12.3355 12.4518 12.4518 12.4651 12.4651 12.6262 12.6262 12.7068 12.7068 12.7327 12.7327 12.8112 12.8112 12.8868 12.8868 13.0295 13.0295 13.0704 13.0704 13.5341 13.5341 13.5513 13.5513 13.8640 13.8640 13.9122 13.9122 14.2037 14.2037 14.2597 14.2597 14.3173 14.3173 14.3394 14.3394 14.3744 14.3744 14.4605 14.4605 14.6295 14.6295 14.6792 14.6792 14.6889 14.6889 14.7048 14.7048 14.9274 14.9274 15.0271 15.0271 15.3877 15.3877 15.4005 15.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 17708 PWs) bands (ev): -43.1979 -43.1979 -43.1490 -43.1490 -43.1440 -43.1440 -43.1166 -43.1166 -43.1162 -43.1162 -43.0983 -43.0983 -43.0978 -43.0978 -43.0964 -43.0964 -43.0961 -43.0961 -43.0943 -43.0943 -43.0779 -43.0779 -43.0778 -43.0778 -20.0131 -20.0131 -19.9623 -19.9623 -19.9302 -19.9302 -19.9148 -19.9148 -19.9125 -19.9125 -19.9051 -19.9051 -19.8926 -19.8926 -19.8689 -19.8689 -19.8452 -19.8452 -19.7911 -19.7911 -19.7749 -19.7749 -19.6454 -19.6454 -19.3530 -19.3530 -19.3440 -19.3440 -19.3211 -19.3211 -19.3007 -19.3007 -19.2907 -19.2907 -19.2712 -19.2712 -19.2459 -19.2459 -19.2405 -19.2405 -19.2348 -19.2348 -19.1978 -19.1978 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2055 0.2055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1807 ( 17678 PWs) bands (ev): -43.1911 -43.1911 -43.1724 -43.1724 -43.1205 -43.1205 -43.1138 -43.1138 -43.1138 -43.1138 -43.1074 -43.1074 -43.1063 -43.1063 -43.1014 -43.1014 -43.0877 -43.0877 -43.0872 -43.0872 -43.0807 -43.0807 -43.0802 -43.0802 -20.0011 -20.0011 -19.9694 -19.9694 -19.9274 -19.9274 -19.9177 -19.9177 -19.9126 -19.9126 -19.9010 -19.9010 -19.8837 -19.8837 -19.8691 -19.8691 -19.8535 -19.8535 -19.8466 -19.8466 -19.7115 -19.7115 -19.6631 -19.6631 -19.3534 -19.3534 -19.3446 -19.3446 -19.3202 -19.3202 -19.2985 -19.2985 -19.2872 -19.2872 -19.2722 -19.2722 -19.2486 -19.2486 -19.2432 -19.2432 -19.2333 -19.2333 -19.2167 -19.2167 -19.1830 -19.1830 -19.1660 -19.1660 -19.1422 -19.1422 -19.1337 -19.1337 -19.0838 -19.0838 -19.0658 -19.0658 -19.0608 -19.0608 -19.0456 -19.0456 -19.0404 -19.0404 -19.0321 -19.0321 -19.0141 -19.0141 -19.0102 -19.0102 -18.9602 -18.9602 -18.9387 -18.9387 -7.0143 -7.0143 -7.0092 -7.0092 6.4682 6.4682 6.5119 6.5119 6.5719 6.5719 6.5975 6.5975 6.6230 6.6230 6.6377 6.6377 9.3661 9.3661 9.8089 9.8089 11.4359 11.4359 11.5604 11.5604 11.7069 11.7069 11.7448 11.7448 11.8746 11.8746 11.9627 11.9627 12.1536 12.1536 12.1833 12.1833 12.2916 12.2916 12.3430 12.3430 12.6355 12.6355 12.7086 12.7086 12.8034 12.8034 12.8507 12.8507 12.9521 12.9521 12.9863 12.9863 13.0901 13.0901 13.1710 13.1710 13.6583 13.6583 13.6702 13.6702 13.8480 13.8480 13.9928 13.9928 14.0110 14.0110 14.1101 14.1101 14.1533 14.1533 14.3565 14.3565 14.4089 14.4089 14.4263 14.4263 14.4483 14.4483 14.5655 14.5655 14.6204 14.6204 14.7281 14.7281 14.8772 14.8772 15.0940 15.0940 15.1166 15.1166 15.3444 15.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.9409 0.9409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17709 PWs) bands (ev): -43.1721 -43.1721 -43.1425 -43.1425 -43.1311 -43.1311 -43.1271 -43.1271 -43.1242 -43.1242 -43.1121 -43.1121 -43.1093 -43.1093 -43.1019 -43.1019 -43.0999 -43.0999 -43.0858 -43.0858 -43.0790 -43.0790 -43.0777 -43.0777 -19.9963 -19.9963 -19.9684 -19.9684 -19.9230 -19.9230 -19.9167 -19.9167 -19.9051 -19.9051 -19.9011 -19.9011 -19.8705 -19.8705 -19.8529 -19.8529 -19.8277 -19.8277 -19.8167 -19.8167 -19.7898 -19.7898 -19.7145 -19.7145 -19.3518 -19.3518 -19.3460 -19.3460 -19.3277 -19.3277 -19.2965 -19.2965 -19.2777 -19.2777 -19.2663 -19.2663 -19.2449 -19.2449 -19.2255 -19.2255 -19.2055 -19.2055 -19.1991 -19.1991 -19.1741 -19.1741 -19.1647 -19.1647 -19.1444 -19.1444 -19.1148 -19.1148 -19.0877 -19.0877 -19.0756 -19.0756 -19.0652 -19.0652 -19.0535 -19.0535 -19.0371 -19.0371 -19.0300 -19.0300 -19.0202 -19.0202 -19.0067 -19.0067 -18.9953 -18.9953 -18.9595 -18.9595 -7.0089 -7.0089 -7.0041 -7.0041 6.4307 6.4307 6.4994 6.4994 6.5387 6.5387 6.5541 6.5541 6.6574 6.6574 6.7054 6.7054 9.9777 9.9777 10.8589 10.8589 10.9521 10.9521 11.1676 11.1676 11.2979 11.2979 11.5857 11.5857 11.7272 11.7272 11.8585 11.8585 11.9296 11.9296 12.0298 12.0298 12.1823 12.1823 12.2488 12.2488 12.4425 12.4425 12.7278 12.7278 12.7956 12.7956 12.9274 12.9274 12.9359 12.9359 13.0749 13.0749 13.1577 13.1577 13.1604 13.1604 13.2797 13.2797 13.3912 13.3912 13.9220 13.9220 14.0063 14.0063 14.1058 14.1058 14.2217 14.2217 14.2355 14.2355 14.3355 14.3355 14.4299 14.4299 14.5137 14.5137 14.5657 14.5657 14.6580 14.6580 14.8963 14.8963 14.9571 14.9571 15.0282 15.0282 15.0980 15.0980 15.1990 15.1990 15.3171 15.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1807 ( 17689 PWs) bands (ev): -43.1664 -43.1664 -43.1508 -43.1508 -43.1380 -43.1380 -43.1267 -43.1267 -43.1211 -43.1211 -43.1126 -43.1126 -43.1074 -43.1074 -43.0949 -43.0949 -43.0916 -43.0916 -43.0892 -43.0892 -43.0833 -43.0833 -43.0808 -43.0808 -19.9939 -19.9939 -19.9711 -19.9711 -19.9277 -19.9277 -19.9155 -19.9155 -19.9129 -19.9129 -19.8920 -19.8920 -19.8774 -19.8774 -19.8554 -19.8554 -19.8322 -19.8322 -19.8070 -19.8070 -19.7668 -19.7668 -19.7299 -19.7299 -19.3479 -19.3479 -19.3391 -19.3391 -19.3237 -19.3237 -19.2956 -19.2956 -19.2863 -19.2863 -19.2736 -19.2736 -19.2504 -19.2504 -19.2334 -19.2334 -19.2138 -19.2138 -19.1925 -19.1925 -19.1618 -19.1618 -19.1439 -19.1439 -19.1319 -19.1319 -19.1232 -19.1232 -19.1044 -19.1044 -19.0915 -19.0915 -19.0778 -19.0778 -19.0582 -19.0582 -19.0375 -19.0375 -19.0234 -19.0234 -19.0108 -19.0108 -19.0009 -19.0009 -18.9847 -18.9847 -18.9642 -18.9642 -7.0077 -7.0077 -7.0053 -7.0053 6.4274 6.4274 6.4858 6.4858 6.5301 6.5301 6.5690 6.5690 6.6822 6.6822 6.6929 6.6929 10.1859 10.1859 10.3830 10.3830 11.0060 11.0060 11.1042 11.1042 11.4952 11.4952 11.6283 11.6283 11.8060 11.8060 11.8876 11.8876 11.9645 11.9645 12.1453 12.1453 12.2043 12.2043 12.2847 12.2847 12.3947 12.3947 12.6328 12.6328 12.7788 12.7788 12.8213 12.8213 12.8622 12.8622 12.9042 12.9042 13.1075 13.1075 13.1676 13.1676 13.4763 13.4763 13.5229 13.5229 13.8059 13.8059 13.8807 13.8807 14.1448 14.1448 14.2443 14.2443 14.2944 14.2944 14.4710 14.4710 14.5141 14.5141 14.5274 14.5274 14.5608 14.5608 14.6563 14.6563 14.6905 14.6905 14.7811 14.7811 14.8420 14.8420 15.1324 15.1324 15.3871 15.3871 15.4291 15.4291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17694 PWs) bands (ev): -43.1480 -43.1480 -43.1480 -43.1480 -43.1459 -43.1459 -43.1157 -43.1157 -43.1157 -43.1157 -43.1139 -43.1139 -43.1124 -43.1124 -43.1124 -43.1124 -43.1114 -43.1114 -43.0802 -43.0802 -43.0802 -43.0802 -43.0793 -43.0793 -19.9767 -19.9767 -19.9762 -19.9762 -19.9248 -19.9248 -19.9011 -19.9011 -19.9008 -19.9008 -19.8789 -19.8789 -19.8629 -19.8629 -19.8620 -19.8620 -19.8505 -19.8505 -19.7933 -19.7933 -19.7904 -19.7904 -19.7717 -19.7717 -19.3593 -19.3593 -19.3556 -19.3556 -19.3329 -19.3329 -19.2802 -19.2802 -19.2663 -19.2663 -19.2579 -19.2579 -19.2377 -19.2377 -19.2368 -19.2368 -19.2235 -19.2235 -19.1655 -19.1655 -19.1652 -19.1652 -19.1531 -19.1531 -19.1396 -19.1396 -19.1394 -19.1394 -19.1333 -19.1333 -19.0669 -19.0669 -19.0544 -19.0544 -19.0517 -19.0517 -19.0382 -19.0382 -19.0329 -19.0329 -19.0294 -19.0294 -18.9931 -18.9931 -18.9761 -18.9761 -18.9742 -18.9742 -7.0049 -7.0049 -7.0049 -7.0049 6.4534 6.4534 6.4899 6.4899 6.4977 6.4977 6.5370 6.5370 6.6964 6.6964 6.6965 6.6965 10.7156 10.7156 10.7187 10.7187 10.7466 10.7466 11.0603 11.0603 11.4979 11.4979 11.4985 11.4985 11.6162 11.6162 11.7840 11.7840 11.7841 11.7841 12.0643 12.0643 12.1122 12.1122 12.1124 12.1124 12.3541 12.3541 12.8352 12.8352 12.8457 12.8457 12.8458 12.8458 12.9234 12.9234 12.9237 12.9237 13.1111 13.1111 13.2082 13.2082 13.2092 13.2092 13.3061 13.3061 13.9845 13.9845 13.9854 13.9854 14.2823 14.2823 14.3173 14.3173 14.3565 14.3565 14.3597 14.3597 14.4190 14.4190 14.4262 14.4262 14.4567 14.4567 14.6924 14.6924 14.8628 14.8628 14.8664 14.8664 15.2467 15.2467 15.2805 15.2805 15.2806 15.2806 15.4403 15.4403 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 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-19.0370 -19.0370 -19.0325 -19.0325 -19.0123 -19.0123 -19.0108 -19.0108 -18.9584 -18.9584 -18.9406 -18.9406 -7.0144 -7.0144 -7.0092 -7.0092 6.4897 6.4897 6.4995 6.4995 6.5656 6.5656 6.5932 6.5932 6.6014 6.6014 6.6631 6.6631 9.2885 9.2885 9.9137 9.9137 11.3780 11.3780 11.5404 11.5404 11.7023 11.7023 11.7094 11.7094 12.0156 12.0156 12.0332 12.0332 12.1050 12.1050 12.1347 12.1347 12.3623 12.3623 12.4011 12.4011 12.5613 12.5613 12.6591 12.6591 12.6631 12.6631 12.7418 12.7418 13.0028 13.0028 13.0195 13.0195 13.1958 13.1958 13.2032 13.2032 13.6264 13.6264 13.7539 13.7539 13.8636 13.8636 13.9852 13.9852 13.9963 13.9963 14.1115 14.1115 14.2178 14.2178 14.3220 14.3220 14.3683 14.3683 14.3854 14.3854 14.4644 14.4644 14.5059 14.5059 14.6792 14.6792 14.7627 14.7627 14.8538 14.8538 14.8959 14.8959 15.2828 15.2828 15.3368 15.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-19.0243 -19.0101 -19.0101 -19.0015 -19.0015 -18.9832 -18.9832 -18.9663 -18.9663 -7.0078 -7.0078 -7.0053 -7.0053 6.4561 6.4561 6.4666 6.4666 6.5301 6.5301 6.5552 6.5552 6.6721 6.6721 6.7087 6.7087 10.0358 10.0358 10.6008 10.6008 10.8856 10.8856 11.2781 11.2781 11.3906 11.3906 11.5811 11.5811 11.7167 11.7167 11.9125 11.9125 12.0720 12.0720 12.1762 12.1762 12.3083 12.3083 12.3771 12.3771 12.4458 12.4458 12.5371 12.5371 12.6057 12.6057 12.6732 12.6732 12.7599 12.7599 12.9351 12.9351 13.1500 13.1500 13.2432 13.2432 13.4349 13.4349 13.5675 13.5675 13.9502 13.9502 14.0919 14.0919 14.1728 14.1728 14.2448 14.2448 14.2791 14.2791 14.3302 14.3302 14.3868 14.3868 14.4443 14.4443 14.5361 14.5361 14.6230 14.6230 14.6986 14.6986 14.7262 14.7262 14.9494 14.9494 15.2500 15.2500 15.4168 15.4168 15.4995 15.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1807 ( 17652 PWs) bands (ev): -43.1437 -43.1437 -43.1437 -43.1437 -43.1412 -43.1412 -43.1306 -43.1306 -43.1306 -43.1306 -43.1297 -43.1297 -43.0973 -43.0973 -43.0973 -43.0973 -43.0956 -43.0956 -43.0846 -43.0846 -43.0846 -43.0846 -43.0840 -43.0840 -19.9792 -19.9792 -19.9788 -19.9788 -19.9145 -19.9145 -19.9117 -19.9117 -19.9032 -19.9032 -19.9018 -19.9018 -19.8548 -19.8548 -19.8522 -19.8522 -19.8145 -19.8145 -19.7971 -19.7971 -19.7959 -19.7959 -19.7842 -19.7842 -19.3529 -19.3529 -19.3435 -19.3435 -19.3185 -19.3185 -19.3031 -19.3031 -19.2945 -19.2945 -19.2688 -19.2688 -19.2265 -19.2265 -19.2164 -19.2164 -19.2051 -19.2051 -19.1845 -19.1845 -19.1795 -19.1795 -19.1555 -19.1555 -19.1301 -19.1301 -19.1238 -19.1238 -19.1216 -19.1216 -19.0911 -19.0911 -19.0835 -19.0835 -19.0785 -19.0785 -19.0225 -19.0225 -19.0061 -19.0061 -19.0057 -19.0057 -18.9930 -18.9930 -18.9808 -18.9808 -18.9789 -18.9789 -7.0049 -7.0049 -7.0049 -7.0049 6.4774 6.4774 6.4827 6.4827 6.4902 6.4902 6.5128 6.5128 6.7053 6.7053 6.7056 6.7056 10.5992 10.5992 10.7807 10.7807 10.7833 10.7833 11.2152 11.2152 11.2154 11.2154 11.3278 11.3278 11.5888 11.5888 12.0543 12.0543 12.0544 12.0544 12.0800 12.0800 12.2821 12.2821 12.2823 12.2823 12.3980 12.3980 12.4862 12.4862 12.5330 12.5330 12.5333 12.5333 12.8702 12.8702 12.8705 12.8705 13.2999 13.2999 13.3237 13.3237 13.3251 13.3251 13.3702 13.3702 14.0512 14.0512 14.0524 14.0524 14.1968 14.1968 14.2268 14.2268 14.3822 14.3822 14.3913 14.3913 14.4600 14.4600 14.4648 14.4648 14.5199 14.5199 14.6423 14.6423 14.6431 14.6431 14.7014 14.7014 15.1833 15.1833 15.4675 15.4675 15.4719 15.4719 15.7127 15.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7079 ev ! total energy = -1449.87448096 Ry Harris-Foulkes estimate = -1449.87448096 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -494.21047014 Ry hartree contribution = 300.51073454 Ry xc contribution = -186.82372127 Ry ewald contribution = -1069.35064786 Ry smearing contrib. (-TS) = -0.00037623 Ry convergence has been achieved in 10 iterations Writing output data file Ti6O.save init_run : 5.34s CPU 5.60s WALL ( 1 calls) electrons : 284.74s CPU 289.82s WALL ( 1 calls) Called by init_run: wfcinit : 5.03s CPU 5.23s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 262.42s CPU 267.09s WALL ( 10 calls) sum_band : 21.01s CPU 21.29s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.06s WALL ( 11 calls) newd : 1.19s CPU 1.19s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 357 calls) cegterg : 256.68s CPU 261.14s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 170 calls) addusdens : 0.05s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 137.06s CPU 139.18s WALL ( 1141 calls) s_psi : 7.37s CPU 7.36s WALL ( 1141 calls) g_psi : 0.24s CPU 0.24s WALL ( 954 calls) cdiaghg : 82.98s CPU 83.04s WALL ( 1124 calls) cegterg:over : 14.50s CPU 14.54s WALL ( 954 calls) cegterg:upda : 10.54s CPU 10.59s WALL ( 954 calls) cegterg:last : 4.12s CPU 4.10s WALL ( 187 calls) cdiaghg:chol : 4.57s CPU 4.53s WALL ( 1124 calls) cdiaghg:inve : 3.71s CPU 3.70s WALL ( 1124 calls) cdiaghg:para : 7.26s CPU 7.22s WALL ( 2248 calls) Called by h_psi: h_psi:vloc : 109.55s CPU 111.34s WALL ( 1141 calls) h_psi:vnl : 27.12s CPU 27.41s WALL ( 1141 calls) add_vuspsi : 14.22s CPU 14.54s WALL ( 1141 calls) General routines calbec : 16.69s CPU 16.66s WALL ( 1311 calls) fft : 0.14s CPU 0.16s WALL ( 325 calls) ffts : 0.06s CPU 0.04s WALL ( 84 calls) fftw : 120.53s CPU 122.67s WALL ( 496248 calls) interpolate : 0.09s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 63.68s CPU 64.88s WALL ( 496657 calls) PWSCF : 5m 0.12s CPU 5m 8.87s WALL This run was terminated on: 8:38:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=