Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:40:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 29 11 3 5817 1465 225 Max 30 12 4 5859 1520 248 Sum 2095 847 253 420727 107693 16807 bravais-lattice index = 14 lattice parameter (alat) = 8.1561 a.u. unit-cell volume = 2550.7171 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.156057 celldm(2)= 1.000000 celldm(3)= 5.428638 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 5.428638 ) 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 0.184208 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 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= 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 0.0614028), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0614028), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0614028), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0614028), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0614028), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0614028), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0614028), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0614028), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0614028), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0614028), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 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 = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 420727 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 107693 G-vectors FFT dimensions: ( 36, 36, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 406, 152) NL pseudopotentials 1.26 Mb ( 203, 408) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.04 Mb ( 5835) G-vector shells 0.02 Mb ( 2932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.77 Mb ( 406, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.89 Mb ( 408, 2, 152) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 125.99392, renormalised to 126.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 67.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 21.7 secs total energy = -1083.72983176 Ry Harris-Foulkes estimate = -1084.93314065 Ry estimated scf accuracy < 1.43686652 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 6.9 total cpu time spent up to now is 43.4 secs total energy = -1078.58817147 Ry Harris-Foulkes estimate = -1092.95676500 Ry estimated scf accuracy < 171.45484482 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 6.1 total cpu time spent up to now is 67.1 secs total energy = -1081.37163136 Ry Harris-Foulkes estimate = -1087.91361143 Ry estimated scf accuracy < 111.72569199 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.9 total cpu time spent up to now is 85.2 secs total energy = -1084.57692779 Ry Harris-Foulkes estimate = -1085.01794735 Ry estimated scf accuracy < 2.68253491 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.8 total cpu time spent up to now is 97.2 secs total energy = -1084.76911603 Ry Harris-Foulkes estimate = -1084.79581978 Ry estimated scf accuracy < 0.07721407 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-05, avg # of iterations = 3.8 total cpu time spent up to now is 111.4 secs total energy = -1084.78194007 Ry Harris-Foulkes estimate = -1084.78473337 Ry estimated scf accuracy < 0.02417430 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.2 total cpu time spent up to now is 122.5 secs total energy = -1084.78307939 Ry Harris-Foulkes estimate = -1084.78388438 Ry estimated scf accuracy < 0.00264595 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 4.6 total cpu time spent up to now is 137.0 secs total energy = -1084.78349091 Ry Harris-Foulkes estimate = -1084.78376971 Ry estimated scf accuracy < 0.00201210 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 147.3 secs total energy = -1084.78361064 Ry Harris-Foulkes estimate = -1084.78361459 Ry estimated scf accuracy < 0.00001335 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.2 total cpu time spent up to now is 162.7 secs total energy = -1084.78361656 Ry Harris-Foulkes estimate = -1084.78361713 Ry estimated scf accuracy < 0.00000149 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.2 secs total energy = -1084.78361686 Ry Harris-Foulkes estimate = -1084.78361689 Ry estimated scf accuracy < 0.00000039 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.8 total cpu time spent up to now is 186.1 secs total energy = -1084.78361689 Ry Harris-Foulkes estimate = -1084.78361689 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 201.1 secs total energy = -1084.78361689 Ry Harris-Foulkes estimate = -1084.78361690 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-12, avg # of iterations = 2.0 total cpu time spent up to now is 212.2 secs total energy = -1084.78361689 Ry Harris-Foulkes estimate = -1084.78361689 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-12, avg # of iterations = 1.5 total cpu time spent up to now is 222.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13433 PWs) bands (ev): -16.3819 -16.3819 -16.3819 -16.3819 -16.3768 -16.3768 -16.3767 -16.3767 -16.3716 -16.3716 -16.3716 -16.3716 -16.3593 -16.3593 -16.3593 -16.3593 -15.7553 -15.7553 -15.7441 -15.7441 -15.7113 -15.7113 -15.7081 -15.7081 -13.4112 -13.4112 -13.4112 -13.4112 -13.3997 -13.3997 -13.3997 -13.3997 -13.3931 -13.3931 -13.3931 -13.3931 -13.3926 -13.3926 -13.3925 -13.3925 -13.3890 -13.3890 -13.3890 -13.3890 -13.3801 -13.3801 -13.3801 -13.3801 -12.8209 -12.8209 -12.8156 -12.8156 -12.8080 -12.8080 -12.6880 -12.6880 -12.6776 -12.6776 -12.6735 -12.6735 -5.6867 -5.6867 -5.6713 -5.6713 -4.6477 -4.6477 -4.3777 -4.3777 -4.3120 -4.3120 -3.5161 -3.5161 -2.7327 -2.7327 -1.7903 -1.7903 -1.5580 -1.5580 -0.4295 -0.4295 0.2359 0.2359 0.7853 0.7853 4.8735 4.8735 4.9884 4.9884 5.5567 5.5567 5.8898 5.8898 6.0023 6.0023 6.2098 6.2098 6.2121 6.2121 6.2366 6.2366 6.3259 6.3259 6.6048 6.6048 6.6207 6.6207 6.6321 6.6321 6.8380 6.8380 6.8933 6.8933 7.0765 7.0765 7.0869 7.0869 7.3859 7.3859 7.4256 7.4256 7.6883 7.6883 7.7829 7.7829 8.0319 8.0319 8.6307 8.6307 8.7125 8.7125 8.8842 8.8842 8.9936 8.9936 9.1856 9.1856 9.4017 9.4017 9.4058 9.4058 9.6682 9.6682 9.6771 9.6771 10.4965 10.4965 10.7744 10.7744 10.8190 10.8190 11.0195 11.0195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13464 PWs) bands (ev): -16.3819 -16.3819 -16.3819 -16.3819 -16.3768 -16.3768 -16.3767 -16.3767 -16.3716 -16.3716 -16.3716 -16.3716 -16.3593 -16.3593 -16.3593 -16.3593 -15.7553 -15.7553 -15.7441 -15.7441 -15.7113 -15.7113 -15.7081 -15.7081 -13.4112 -13.4112 -13.4112 -13.4112 -13.3997 -13.3997 -13.3997 -13.3997 -13.3931 -13.3931 -13.3931 -13.3931 -13.3926 -13.3926 -13.3925 -13.3925 -13.3890 -13.3890 -13.3890 -13.3890 -13.3801 -13.3801 -13.3801 -13.3801 -12.8209 -12.8209 -12.8156 -12.8156 -12.8080 -12.8080 -12.6880 -12.6880 -12.6776 -12.6776 -12.6735 -12.6735 -5.6830 -5.6830 -5.6752 -5.6752 -4.6142 -4.6142 -4.4894 -4.4894 -4.2151 -4.2151 -3.5537 -3.5537 -2.6820 -2.6820 -1.9180 -1.9180 -1.4350 -1.4350 -0.4806 -0.4806 0.2736 0.2736 0.7719 0.7719 4.8806 4.8806 4.9808 4.9808 5.5586 5.5586 5.8792 5.8792 6.0285 6.0285 6.1791 6.1791 6.2098 6.2098 6.2122 6.2122 6.3865 6.3865 6.5822 6.5822 6.6048 6.6048 6.6473 6.6473 6.8380 6.8380 6.8826 6.8826 7.0897 7.0897 7.1018 7.1018 7.3882 7.3882 7.4231 7.4231 7.6853 7.6853 7.7143 7.7143 8.1355 8.1355 8.5689 8.5689 8.6661 8.6661 8.9764 8.9764 9.0038 9.0038 9.1436 9.1436 9.3614 9.3614 9.3917 9.3917 9.7213 9.7213 9.7241 9.7241 10.4015 10.4015 10.7343 10.7343 10.8536 10.8536 11.1135 11.1135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13411 PWs) bands (ev): -16.3811 -16.3811 -16.3811 -16.3811 -16.3769 -16.3769 -16.3766 -16.3766 -16.3709 -16.3709 -16.3709 -16.3709 -16.3601 -16.3601 -16.3589 -16.3589 -15.7546 -15.7546 -15.7434 -15.7434 -15.7111 -15.7111 -15.7066 -15.7066 -13.4117 -13.4117 -13.4090 -13.4090 -13.3983 -13.3983 -13.3982 -13.3982 -13.3957 -13.3957 -13.3952 -13.3952 -13.3918 -13.3918 -13.3911 -13.3911 -13.3899 -13.3899 -13.3897 -13.3897 -13.3787 -13.3787 -13.3782 -13.3782 -12.8238 -12.8238 -12.8136 -12.8136 -12.7923 -12.7923 -12.6980 -12.6980 -12.6852 -12.6852 -12.6700 -12.6700 -5.4278 -5.4278 -5.4113 -5.4113 -4.4485 -4.4485 -4.1971 -4.1971 -4.0919 -4.0919 -3.3462 -3.3462 -2.6091 -2.6091 -1.8002 -1.8002 -1.5755 -1.5755 -0.6228 -0.6228 -0.1852 -0.1852 0.2761 0.2761 4.1775 4.1775 4.3118 4.3118 4.8191 4.8191 4.8868 4.8868 5.2147 5.2147 5.4831 5.4831 5.5714 5.5714 5.7178 5.7178 5.9625 5.9625 6.1405 6.1405 6.3367 6.3367 6.4955 6.4955 6.5739 6.5739 6.7566 6.7566 6.8609 6.8609 6.9316 6.9316 7.1605 7.1605 7.3478 7.3478 7.6445 7.6445 8.0987 8.0987 8.2634 8.2634 8.5835 8.5835 8.7102 8.7102 8.8344 8.8344 9.1504 9.1504 9.5939 9.5939 9.8298 9.8298 10.1214 10.1214 10.3908 10.3908 10.7165 10.7165 10.8974 10.8974 11.0404 11.0404 11.1429 11.1429 11.2961 11.2961 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13400 PWs) bands (ev): -16.3811 -16.3811 -16.3811 -16.3811 -16.3769 -16.3769 -16.3766 -16.3766 -16.3709 -16.3709 -16.3709 -16.3709 -16.3601 -16.3601 -16.3589 -16.3589 -15.7546 -15.7546 -15.7434 -15.7434 -15.7111 -15.7111 -15.7066 -15.7066 -13.4116 -13.4116 -13.4090 -13.4090 -13.3983 -13.3983 -13.3982 -13.3982 -13.3957 -13.3957 -13.3952 -13.3952 -13.3918 -13.3918 -13.3911 -13.3911 -13.3899 -13.3899 -13.3897 -13.3897 -13.3787 -13.3787 -13.3782 -13.3782 -12.8238 -12.8238 -12.8136 -12.8136 -12.7923 -12.7923 -12.6980 -12.6980 -12.6852 -12.6852 -12.6700 -12.6700 -5.4245 -5.4245 -5.4148 -5.4148 -4.4235 -4.4235 -4.2778 -4.2778 -4.0213 -4.0213 -3.3762 -3.3762 -2.5699 -2.5699 -1.8869 -1.8869 -1.4998 -1.4998 -0.6460 -0.6460 -0.1731 -0.1731 0.2743 0.2743 4.1774 4.1774 4.3123 4.3123 4.8253 4.8253 4.8731 4.8731 5.2463 5.2463 5.4202 5.4202 5.6470 5.6470 5.6780 5.6780 5.9409 5.9409 6.2090 6.2090 6.3168 6.3168 6.4541 6.4541 6.6130 6.6130 6.6969 6.6969 6.8426 6.8426 6.9937 6.9937 7.1318 7.1318 7.4531 7.4531 7.5488 7.5488 8.0758 8.0758 8.3484 8.3484 8.5315 8.5315 8.7032 8.7032 8.8429 8.8429 9.1369 9.1369 9.5809 9.5809 9.8849 9.8849 10.1111 10.1111 10.4082 10.4082 10.7082 10.7082 10.8171 10.8171 11.0426 11.0426 11.1555 11.1555 11.3417 11.3417 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 0.9501 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13439 PWs) bands (ev): -16.3797 -16.3797 -16.3796 -16.3796 -16.3766 -16.3766 -16.3764 -16.3764 -16.3696 -16.3696 -16.3695 -16.3695 -16.3603 -16.3603 -16.3593 -16.3593 -15.7540 -15.7540 -15.7409 -15.7409 -15.7118 -15.7118 -15.7030 -15.7030 -13.4133 -13.4133 -13.4098 -13.4098 -13.3998 -13.3998 -13.3992 -13.3992 -13.3962 -13.3962 -13.3961 -13.3961 -13.3913 -13.3913 -13.3911 -13.3911 -13.3865 -13.3865 -13.3864 -13.3864 -13.3747 -13.3747 -13.3745 -13.3745 -12.8238 -12.8238 -12.7999 -12.7999 -12.7711 -12.7711 -12.7187 -12.7187 -12.7010 -12.7010 -12.6664 -12.6664 -4.6922 -4.6922 -4.6747 -4.6747 -3.9513 -3.9513 -3.7598 -3.7598 -3.4743 -3.4743 -2.9793 -2.9793 -2.4249 -2.4249 -2.0636 -2.0636 -1.7934 -1.7934 -1.3492 -1.3492 -1.1641 -1.1641 -0.6478 -0.6478 2.9998 2.9998 3.1467 3.1467 4.1200 4.1200 4.1742 4.1742 4.2868 4.2868 4.8143 4.8143 4.8490 4.8490 5.0673 5.0673 5.2135 5.2135 5.3286 5.3286 5.6474 5.6474 5.9040 5.9040 6.0574 6.0574 6.2026 6.2026 6.2956 6.2956 6.5846 6.5846 6.7245 6.7245 7.1292 7.1292 7.4297 7.4297 7.7237 7.7237 8.3215 8.3215 8.4172 8.4172 8.9360 8.9360 9.4396 9.4396 9.7479 9.7479 9.8359 9.8359 10.0999 10.0999 10.3294 10.3294 10.3886 10.3886 11.0182 11.0182 11.3160 11.3160 11.4408 11.4408 11.5984 11.5984 11.6855 11.6855 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 0.9928 0.9928 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13430 PWs) bands (ev): -16.3797 -16.3797 -16.3796 -16.3796 -16.3766 -16.3766 -16.3764 -16.3764 -16.3696 -16.3696 -16.3695 -16.3695 -16.3603 -16.3603 -16.3593 -16.3593 -15.7540 -15.7540 -15.7409 -15.7409 -15.7118 -15.7118 -15.7030 -15.7030 -13.4133 -13.4133 -13.4098 -13.4098 -13.3998 -13.3998 -13.3992 -13.3992 -13.3962 -13.3962 -13.3961 -13.3961 -13.3913 -13.3913 -13.3910 -13.3910 -13.3865 -13.3865 -13.3864 -13.3864 -13.3747 -13.3747 -13.3745 -13.3745 -12.8238 -12.8238 -12.7999 -12.7999 -12.7711 -12.7711 -12.7187 -12.7187 -12.7010 -12.7010 -12.6664 -12.6664 -4.6905 -4.6905 -4.6766 -4.6766 -3.9479 -3.9479 -3.7657 -3.7657 -3.4721 -3.4721 -2.9744 -2.9744 -2.4438 -2.4438 -2.0282 -2.0282 -1.8158 -1.8158 -1.3539 -1.3539 -1.1569 -1.1569 -0.6488 -0.6488 3.0108 3.0108 3.1301 3.1301 4.1208 4.1208 4.1827 4.1827 4.3374 4.3374 4.6955 4.6955 4.8459 4.8459 5.0686 5.0686 5.2369 5.2369 5.3669 5.3669 5.7410 5.7410 5.8965 5.8965 6.0019 6.0019 6.1338 6.1338 6.3323 6.3323 6.5491 6.5491 6.8392 6.8392 6.9711 6.9711 7.5680 7.5680 7.6927 7.6927 8.2799 8.2799 8.4349 8.4349 8.9627 8.9627 9.4101 9.4101 9.6779 9.6779 9.8320 9.8320 10.1675 10.1675 10.3710 10.3710 10.4045 10.4045 11.0104 11.0104 11.2674 11.2674 11.4573 11.4573 11.5924 11.5924 11.6628 11.6628 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 0.9997 0.9997 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13464 PWs) bands (ev): -16.3792 -16.3792 -16.3792 -16.3792 -16.3762 -16.3762 -16.3762 -16.3762 -16.3689 -16.3689 -16.3689 -16.3689 -16.3599 -16.3599 -16.3599 -16.3599 -15.7539 -15.7539 -15.7391 -15.7391 -15.7125 -15.7125 -15.7012 -15.7012 -13.4136 -13.4136 -13.4136 -13.4136 -13.4008 -13.4008 -13.4008 -13.4008 -13.3959 -13.3959 -13.3959 -13.3959 -13.3907 -13.3907 -13.3907 -13.3907 -13.3840 -13.3840 -13.3840 -13.3840 -13.3724 -13.3724 -13.3724 -13.3724 -12.8223 -12.8223 -12.7888 -12.7888 -12.7605 -12.7605 -12.7352 -12.7352 -12.7072 -12.7072 -12.6660 -12.6660 -3.8927 -3.8927 -3.8910 -3.8910 -3.6420 -3.6420 -3.5453 -3.5453 -3.0342 -3.0342 -3.0219 -3.0219 -2.6136 -2.6136 -2.4216 -2.4216 -2.1840 -2.1840 -1.7729 -1.7729 -1.6365 -1.6365 -1.1093 -1.1093 2.5626 2.5626 2.7062 2.7062 3.7532 3.7532 3.8679 3.8679 3.9894 3.9894 4.5409 4.5409 4.6227 4.6227 4.7710 4.7710 4.9238 4.9238 4.9906 4.9906 5.5225 5.5225 5.6008 5.6008 5.7529 5.7529 6.0979 6.0979 6.1642 6.1642 6.3400 6.3400 6.4499 6.4499 7.0732 7.0732 7.3213 7.3213 7.4178 7.4178 8.1870 8.1870 8.6590 8.6590 8.8135 8.8135 9.4489 9.4489 9.6633 9.6633 9.7783 9.7783 9.9903 9.9903 10.3828 10.3828 10.4372 10.4372 10.9272 10.9272 11.4081 11.4081 11.4503 11.4503 11.6122 11.6122 11.7698 11.7698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13466 PWs) bands (ev): -16.3792 -16.3792 -16.3792 -16.3792 -16.3762 -16.3762 -16.3761 -16.3761 -16.3689 -16.3689 -16.3689 -16.3689 -16.3599 -16.3599 -16.3599 -16.3599 -15.7539 -15.7539 -15.7391 -15.7391 -15.7125 -15.7125 -15.7012 -15.7012 -13.4136 -13.4136 -13.4136 -13.4136 -13.4008 -13.4008 -13.4008 -13.4008 -13.3959 -13.3959 -13.3959 -13.3959 -13.3907 -13.3907 -13.3907 -13.3907 -13.3840 -13.3840 -13.3840 -13.3840 -13.3724 -13.3724 -13.3724 -13.3724 -12.8223 -12.8223 -12.7888 -12.7888 -12.7605 -12.7605 -12.7352 -12.7352 -12.7072 -12.7072 -12.6660 -12.6660 -3.8925 -3.8925 -3.8912 -3.8912 -3.6420 -3.6420 -3.5453 -3.5453 -3.0412 -3.0412 -3.0147 -3.0147 -2.6076 -2.6076 -2.4385 -2.4385 -2.1645 -2.1645 -1.7957 -1.7957 -1.6214 -1.6214 -1.1103 -1.1103 2.5792 2.5792 2.6820 2.6820 3.8019 3.8019 3.8779 3.8779 3.9867 3.9867 4.3993 4.3993 4.5932 4.5932 4.7593 4.7593 4.9874 4.9874 5.1123 5.1123 5.4925 5.4925 5.6973 5.6973 5.8180 5.8180 5.9440 5.9440 6.0629 6.0629 6.2818 6.2818 6.5917 6.5917 6.8827 6.8827 7.4806 7.4806 7.5319 7.5319 8.2457 8.2457 8.4575 8.4575 8.8338 8.8338 9.3996 9.3996 9.5283 9.5283 9.8737 9.8737 10.1375 10.1375 10.4013 10.4013 10.4896 10.4896 10.9332 10.9332 11.3912 11.3912 11.4286 11.4286 11.5372 11.5372 11.6583 11.6583 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 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13429 PWs) bands (ev): -16.3801 -16.3801 -16.3797 -16.3797 -16.3769 -16.3769 -16.3765 -16.3765 -16.3707 -16.3707 -16.3689 -16.3689 -16.3605 -16.3605 -16.3592 -16.3592 -15.7545 -15.7545 -15.7410 -15.7410 -15.7125 -15.7125 -15.7032 -15.7032 -13.4129 -13.4129 -13.4075 -13.4075 -13.3985 -13.3985 -13.3982 -13.3982 -13.3971 -13.3971 -13.3959 -13.3959 -13.3916 -13.3916 -13.3909 -13.3909 -13.3887 -13.3887 -13.3879 -13.3879 -13.3762 -13.3762 -13.3757 -13.3757 -12.8248 -12.8248 -12.8034 -12.8034 -12.7767 -12.7767 -12.7107 -12.7107 -12.6973 -12.6973 -12.6685 -12.6685 -4.9271 -4.9271 -4.9092 -4.9092 -4.0961 -4.0961 -3.8795 -3.8795 -3.6690 -3.6690 -3.0599 -3.0599 -2.4415 -2.4415 -1.8909 -1.8909 -1.6900 -1.6900 -1.1107 -1.1107 -0.9420 -0.9420 -0.4571 -0.4571 3.4547 3.4547 3.7206 3.7206 3.8200 3.8200 4.0489 4.0489 4.6232 4.6232 4.7779 4.7779 4.8462 4.8462 5.0205 5.0205 5.3553 5.3553 5.6060 5.6060 5.8298 5.8298 6.0680 6.0680 6.1273 6.1273 6.4311 6.4311 6.6200 6.6200 6.7238 6.7238 6.8147 6.8147 7.1271 7.1271 7.7158 7.7158 7.8838 7.8838 8.1888 8.1888 8.7208 8.7208 8.9099 8.9099 9.1502 9.1502 9.5117 9.5117 9.7487 9.7487 10.0635 10.0635 10.4195 10.4195 10.7765 10.7765 11.1093 11.1093 11.2950 11.2950 11.5933 11.5933 11.7339 11.7339 11.9720 11.9720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13435 PWs) bands (ev): -16.3801 -16.3801 -16.3797 -16.3797 -16.3769 -16.3769 -16.3765 -16.3765 -16.3707 -16.3707 -16.3689 -16.3689 -16.3605 -16.3605 -16.3592 -16.3592 -15.7545 -15.7545 -15.7410 -15.7410 -15.7125 -15.7125 -15.7032 -15.7032 -13.4129 -13.4129 -13.4075 -13.4075 -13.3985 -13.3985 -13.3982 -13.3982 -13.3971 -13.3971 -13.3959 -13.3959 -13.3916 -13.3916 -13.3909 -13.3909 -13.3887 -13.3887 -13.3879 -13.3879 -13.3762 -13.3762 -13.3757 -13.3757 -12.8248 -12.8248 -12.8034 -12.8034 -12.7767 -12.7767 -12.7107 -12.7107 -12.6973 -12.6973 -12.6685 -12.6685 -4.9244 -4.9244 -4.9121 -4.9121 -4.0832 -4.0832 -3.9134 -3.9134 -3.6380 -3.6380 -3.0796 -3.0796 -2.4150 -2.4150 -1.9390 -1.9390 -1.6512 -1.6512 -1.1251 -1.1251 -0.9345 -0.9345 -0.4574 -0.4574 3.4538 3.4538 3.7212 3.7212 3.8203 3.8203 4.0533 4.0533 4.6090 4.6090 4.7819 4.7819 4.8263 4.8263 5.0820 5.0820 5.2986 5.2986 5.6238 5.6238 5.8074 5.8074 6.0804 6.0804 6.2167 6.2167 6.3507 6.3507 6.5939 6.5939 6.7742 6.7742 6.8434 6.8434 7.0377 7.0377 7.7284 7.7284 7.9276 7.9276 8.2019 8.2019 8.7010 8.7010 8.9104 8.9104 9.1477 9.1477 9.4568 9.4568 9.8204 9.8204 10.0686 10.0686 10.3272 10.3272 10.8375 10.8375 11.1164 11.1164 11.3603 11.3603 11.5429 11.5429 11.7329 11.7329 11.9444 11.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13441 PWs) bands (ev): -16.3791 -16.3791 -16.3785 -16.3785 -16.3766 -16.3766 -16.3764 -16.3764 -16.3704 -16.3704 -16.3670 -16.3670 -16.3608 -16.3608 -16.3595 -16.3595 -15.7551 -15.7551 -15.7365 -15.7365 -15.7155 -15.7155 -15.6996 -15.6996 -13.4141 -13.4141 -13.4089 -13.4089 -13.4006 -13.4006 -13.3986 -13.3986 -13.3969 -13.3969 -13.3955 -13.3955 -13.3916 -13.3916 -13.3905 -13.3905 -13.3859 -13.3859 -13.3855 -13.3855 -13.3737 -13.3737 -13.3730 -13.3730 -12.8238 -12.8238 -12.7877 -12.7877 -12.7646 -12.7646 -12.7262 -12.7262 -12.7070 -12.7070 -12.6708 -12.6708 -4.0402 -4.0402 -4.0224 -4.0224 -3.6184 -3.6184 -3.4922 -3.4922 -2.9828 -2.9828 -2.8073 -2.8073 -2.5019 -2.5019 -2.2820 -2.2820 -2.0736 -2.0736 -1.8797 -1.8797 -1.7891 -1.7891 -1.2373 -1.2373 2.8201 2.8201 2.9372 2.9372 3.5456 3.5456 3.6457 3.6457 4.0167 4.0167 4.1584 4.1584 4.2271 4.2271 4.6240 4.6240 4.7204 4.7204 5.2416 5.2416 5.4154 5.4154 5.5736 5.5736 5.7571 5.7571 5.8916 5.8916 6.2010 6.2010 6.4609 6.4609 6.7174 6.7174 6.8173 6.8173 7.5776 7.5776 7.7455 7.7455 8.0403 8.0403 8.7353 8.7353 8.9338 8.9338 9.4042 9.4042 9.5974 9.5974 9.9074 9.9074 10.3370 10.3370 10.5849 10.5849 10.9143 10.9143 11.3401 11.3401 11.5453 11.5453 11.8011 11.8011 12.1469 12.1469 12.3014 12.3014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13456 PWs) bands (ev): -16.3791 -16.3791 -16.3785 -16.3785 -16.3766 -16.3766 -16.3764 -16.3764 -16.3704 -16.3704 -16.3670 -16.3670 -16.3608 -16.3608 -16.3595 -16.3595 -15.7551 -15.7551 -15.7365 -15.7365 -15.7155 -15.7155 -15.6996 -15.6996 -13.4141 -13.4141 -13.4089 -13.4089 -13.4006 -13.4006 -13.3986 -13.3986 -13.3969 -13.3969 -13.3955 -13.3955 -13.3916 -13.3916 -13.3905 -13.3905 -13.3859 -13.3859 -13.3855 -13.3855 -13.3737 -13.3737 -13.3730 -13.3730 -12.8238 -12.8238 -12.7877 -12.7877 -12.7646 -12.7646 -12.7262 -12.7262 -12.7070 -12.7070 -12.6708 -12.6708 -4.0398 -4.0398 -4.0229 -4.0229 -3.6186 -3.6186 -3.4917 -3.4917 -2.9841 -2.9841 -2.8069 -2.8069 -2.4964 -2.4964 -2.2924 -2.2924 -2.0644 -2.0644 -1.8848 -1.8848 -1.7875 -1.7875 -1.2373 -1.2373 2.8060 2.8060 2.9584 2.9584 3.5549 3.5549 3.6352 3.6352 3.9687 3.9687 4.1600 4.1600 4.2187 4.2187 4.6825 4.6825 4.8689 4.8689 5.1095 5.1095 5.3003 5.3003 5.5451 5.5451 5.7626 5.7626 5.9488 5.9488 6.3201 6.3201 6.4528 6.4528 6.7064 6.7064 6.8239 6.8239 7.4602 7.4602 7.7688 7.7688 8.0763 8.0763 8.6706 8.6706 8.9760 8.9760 9.5050 9.5050 9.6028 9.6028 9.9340 9.9340 10.2157 10.2157 10.5763 10.5763 10.8532 10.8532 11.3555 11.3555 11.6346 11.6346 11.8336 11.8336 12.1330 12.1330 12.3148 12.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13461 PWs) bands (ev): -16.3785 -16.3785 -16.3775 -16.3775 -16.3770 -16.3770 -16.3769 -16.3769 -16.3706 -16.3706 -16.3655 -16.3655 -16.3615 -16.3615 -16.3596 -16.3596 -15.7561 -15.7561 -15.7315 -15.7315 -15.7202 -15.7202 -15.6974 -15.6974 -13.4127 -13.4127 -13.4076 -13.4076 -13.4010 -13.4010 -13.3986 -13.3986 -13.3959 -13.3959 -13.3939 -13.3939 -13.3934 -13.3934 -13.3894 -13.3894 -13.3877 -13.3877 -13.3862 -13.3862 -13.3738 -13.3738 -13.3726 -13.3726 -12.8243 -12.8243 -12.7783 -12.7783 -12.7659 -12.7659 -12.7256 -12.7256 -12.7077 -12.7077 -12.6779 -12.6779 -3.4091 -3.4091 -3.3880 -3.3880 -3.3535 -3.3535 -3.3141 -3.3141 -2.8859 -2.8859 -2.8655 -2.8655 -2.4549 -2.4549 -2.4275 -2.4275 -2.3108 -2.3108 -2.2959 -2.2959 -1.9505 -1.9505 -1.9310 -1.9310 2.8457 2.8457 3.0757 3.0757 3.3124 3.3124 3.3568 3.3568 3.5761 3.5761 3.6073 3.6073 4.3158 4.3158 4.3480 4.3480 4.4429 4.4429 4.9350 4.9350 5.2840 5.2840 5.3897 5.3897 5.6687 5.6687 5.6917 5.6917 5.8095 5.8095 6.6087 6.6087 6.6916 6.6916 6.7342 6.7342 7.6125 7.6125 7.6460 7.6460 7.7950 7.7950 9.1552 9.1552 9.2148 9.2148 9.2332 9.2332 9.3585 9.3585 10.2700 10.2700 10.2713 10.2713 11.3833 11.3833 11.4711 11.4711 11.4817 11.4817 11.9335 11.9335 12.1102 12.1102 12.3433 12.3433 12.7914 12.7914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0614 ( 13437 PWs) bands (ev): -16.3785 -16.3785 -16.3775 -16.3775 -16.3770 -16.3770 -16.3769 -16.3769 -16.3706 -16.3706 -16.3655 -16.3655 -16.3615 -16.3615 -16.3596 -16.3596 -15.7561 -15.7561 -15.7315 -15.7315 -15.7202 -15.7202 -15.6974 -15.6974 -13.4127 -13.4127 -13.4076 -13.4076 -13.4010 -13.4010 -13.3986 -13.3986 -13.3959 -13.3959 -13.3939 -13.3939 -13.3934 -13.3934 -13.3894 -13.3894 -13.3877 -13.3877 -13.3862 -13.3862 -13.3738 -13.3738 -13.3726 -13.3726 -12.8243 -12.8243 -12.7783 -12.7783 -12.7659 -12.7659 -12.7256 -12.7256 -12.7077 -12.7077 -12.6779 -12.6779 -3.4091 -3.4091 -3.3880 -3.3880 -3.3535 -3.3535 -3.3141 -3.3141 -2.8859 -2.8859 -2.8655 -2.8655 -2.4545 -2.4545 -2.4282 -2.4282 -2.3093 -2.3093 -2.2972 -2.2972 -1.9505 -1.9505 -1.9310 -1.9310 2.8495 2.8495 3.0688 3.0688 3.3181 3.3181 3.3710 3.3710 3.5483 3.5483 3.5926 3.5926 4.3377 4.3377 4.4325 4.4325 4.4940 4.4940 4.7955 4.7955 5.1215 5.1215 5.2595 5.2595 5.8582 5.8582 5.9350 5.9350 6.0479 6.0479 6.4206 6.4206 6.4940 6.4940 6.5299 6.5299 7.7357 7.7357 7.7702 7.7702 7.9536 7.9536 8.8706 8.8706 9.1117 9.1117 9.1192 9.1192 9.5770 9.5770 10.3796 10.3796 10.4034 10.4034 11.3315 11.3315 11.3341 11.3341 11.3695 11.3695 12.0237 12.0237 12.1785 12.1785 12.3866 12.3866 12.7810 12.7810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0614 ( 13400 PWs) bands (ev): -16.3811 -16.3811 -16.3811 -16.3811 -16.3769 -16.3769 -16.3766 -16.3766 -16.3709 -16.3709 -16.3709 -16.3709 -16.3601 -16.3601 -16.3589 -16.3589 -15.7546 -15.7546 -15.7434 -15.7434 -15.7111 -15.7111 -15.7066 -15.7066 -13.4116 -13.4116 -13.4090 -13.4090 -13.3983 -13.3983 -13.3982 -13.3982 -13.3957 -13.3957 -13.3952 -13.3952 -13.3918 -13.3918 -13.3911 -13.3911 -13.3899 -13.3899 -13.3897 -13.3897 -13.3787 -13.3787 -13.3782 -13.3782 -12.8238 -12.8238 -12.8136 -12.8136 -12.7923 -12.7923 -12.6980 -12.6980 -12.6852 -12.6852 -12.6700 -12.6700 -5.4244 -5.4244 -5.4150 -5.4150 -4.4213 -4.4213 -4.2828 -4.2828 -4.0170 -4.0170 -3.3797 -3.3797 -2.5625 -2.5625 -1.9062 -1.9062 -1.4791 -1.4791 -0.6609 -0.6609 -0.1617 -0.1617 0.2710 0.2710 4.1777 4.1777 4.3116 4.3116 4.8287 4.8287 4.8724 4.8724 5.2312 5.2312 5.4358 5.4358 5.6015 5.6015 5.7346 5.7346 5.9476 5.9476 6.1950 6.1950 6.3431 6.3431 6.4351 6.4351 6.5433 6.5433 6.6918 6.6918 6.8527 6.8527 7.0681 7.0681 7.1676 7.1676 7.3446 7.3446 7.6479 7.6479 8.0236 8.0236 8.2438 8.2438 8.6213 8.6213 8.7553 8.7553 8.8549 8.8549 9.1104 9.1104 9.5218 9.5218 9.9364 9.9364 10.1113 10.1113 10.4063 10.4063 10.6783 10.6783 10.8286 10.8286 11.0479 11.0479 11.1547 11.1547 11.3423 11.3423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0614 ( 13430 PWs) bands (ev): -16.3797 -16.3797 -16.3796 -16.3796 -16.3766 -16.3766 -16.3764 -16.3764 -16.3696 -16.3696 -16.3695 -16.3695 -16.3603 -16.3603 -16.3593 -16.3593 -15.7540 -15.7540 -15.7409 -15.7409 -15.7118 -15.7118 -15.7030 -15.7030 -13.4133 -13.4133 -13.4098 -13.4098 -13.3998 -13.3998 -13.3992 -13.3992 -13.3962 -13.3962 -13.3961 -13.3961 -13.3913 -13.3913 -13.3910 -13.3910 -13.3865 -13.3865 -13.3864 -13.3864 -13.3747 -13.3747 -13.3745 -13.3745 -12.8238 -12.8238 -12.7999 -12.7999 -12.7711 -12.7711 -12.7187 -12.7187 -12.7010 -12.7010 -12.6664 -12.6664 -4.6893 -4.6893 -4.6779 -4.6779 -3.9422 -3.9422 -3.7792 -3.7792 -3.4572 -3.4572 -2.9892 -2.9892 -2.4266 -2.4266 -2.0357 -2.0357 -1.8258 -1.8258 -1.3326 -1.3326 -1.1707 -1.1707 -0.6482 -0.6482 3.0005 3.0005 3.1466 3.1466 4.1096 4.1096 4.1580 4.1580 4.3080 4.3080 4.8329 4.8329 4.8960 4.8960 5.0469 5.0469 5.2041 5.2041 5.2752 5.2752 5.6606 5.6606 5.8582 5.8582 6.0018 6.0018 6.2592 6.2592 6.4740 6.4740 6.5166 6.5166 6.6808 6.6808 7.1886 7.1886 7.4244 7.4244 7.5779 7.5779 8.3567 8.3567 8.5393 8.5393 8.7997 8.7997 9.5684 9.5684 9.7656 9.7656 9.8742 9.8742 10.0353 10.0353 10.2644 10.2644 10.3356 10.3356 11.0138 11.0138 11.3431 11.3431 11.4599 11.4599 11.6360 11.6360 11.7351 11.7351 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 0.9118 0.9118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0614 ( 13456 PWs) bands (ev): -16.3791 -16.3791 -16.3785 -16.3785 -16.3766 -16.3766 -16.3764 -16.3764 -16.3704 -16.3704 -16.3670 -16.3670 -16.3608 -16.3608 -16.3595 -16.3595 -15.7551 -15.7551 -15.7365 -15.7365 -15.7155 -15.7155 -15.6996 -15.6996 -13.4141 -13.4141 -13.4089 -13.4089 -13.4006 -13.4006 -13.3986 -13.3986 -13.3969 -13.3969 -13.3955 -13.3955 -13.3916 -13.3916 -13.3905 -13.3905 -13.3859 -13.3859 -13.3855 -13.3855 -13.3737 -13.3737 -13.3730 -13.3730 -12.8238 -12.8238 -12.7877 -12.7877 -12.7646 -12.7646 -12.7262 -12.7262 -12.7070 -12.7070 -12.6709 -12.6709 -4.0389 -4.0389 -4.0239 -4.0239 -3.6174 -3.6174 -3.4931 -3.4931 -2.9841 -2.9841 -2.8048 -2.8048 -2.5011 -2.5011 -2.2901 -2.2901 -2.0597 -2.0597 -1.8932 -1.8932 -1.7833 -1.7833 -1.2374 -1.2374 2.8116 2.8116 2.9490 2.9490 3.5534 3.5534 3.6370 3.6370 3.9992 3.9992 4.1573 4.1573 4.2125 4.2125 4.6606 4.6606 4.7928 4.7928 5.1753 5.1753 5.3106 5.3106 5.5283 5.5283 5.8847 5.8847 6.0338 6.0338 6.1811 6.1811 6.3268 6.3268 6.6242 6.6242 6.9413 6.9413 7.5619 7.5619 7.7965 7.7965 7.9972 7.9972 8.6527 8.6527 9.0515 9.0515 9.3714 9.3714 9.6519 9.6519 9.8405 9.8405 10.3235 10.3235 10.5780 10.5780 10.9441 10.9441 11.3368 11.3368 11.5612 11.5612 11.8118 11.8118 12.1413 12.1413 12.2950 12.2950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3885 ev ! total energy = -1084.78361689 Ry Harris-Foulkes estimate = -1084.78361689 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -443.78858807 Ry hartree contribution = 286.25197621 Ry xc contribution = -269.93298557 Ry ewald contribution = -657.31390112 Ry smearing contrib. (-TS) = -0.00011833 Ry convergence has been achieved in 15 iterations Writing output data file Bi3Te2S.save init_run : 4.37s CPU 4.64s WALL ( 1 calls) electrons : 208.06s CPU 214.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 3.58s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 176.64s CPU 178.29s WALL ( 15 calls) sum_band : 26.58s CPU 28.97s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.23s CPU 0.23s WALL ( 16 calls) newd : 4.47s CPU 6.89s WALL ( 16 calls) mix_rho : 0.18s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.37s WALL ( 527 calls) cegterg : 168.95s CPU 170.41s WALL ( 255 calls) Called by sum_band: sum_band:bec : 3.83s CPU 3.81s WALL ( 255 calls) addusdens : 2.78s CPU 4.91s WALL ( 15 calls) Called by *egterg: h_psi : 97.19s CPU 98.65s WALL ( 1108 calls) s_psi : 14.12s CPU 14.09s WALL ( 1108 calls) g_psi : 0.13s CPU 0.15s WALL ( 836 calls) cdiaghg : 40.36s CPU 40.49s WALL ( 1091 calls) cegterg:over : 8.14s CPU 8.09s WALL ( 836 calls) cegterg:upda : 5.43s CPU 5.46s WALL ( 836 calls) cegterg:last : 2.40s CPU 2.40s WALL ( 258 calls) cdiaghg:chol : 1.91s CPU 2.02s WALL ( 1091 calls) cdiaghg:inve : 1.61s CPU 1.57s WALL ( 1091 calls) cdiaghg:para : 3.01s CPU 3.11s WALL ( 2182 calls) Called by h_psi: h_psi:vloc : 75.32s CPU 76.76s WALL ( 1108 calls) h_psi:vnl : 21.63s CPU 21.65s WALL ( 1108 calls) add_vuspsi : 11.32s CPU 11.35s WALL ( 1108 calls) General routines calbec : 14.20s CPU 14.18s WALL ( 1363 calls) fft : 0.71s CPU 0.69s WALL ( 480 calls) ffts : 0.05s CPU 0.05s WALL ( 124 calls) fftw : 83.14s CPU 84.69s WALL ( 479620 calls) interpolate : 0.20s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 53.50s CPU 54.11s WALL ( 480224 calls) PWSCF : 3m41.62s CPU 3m51.80s WALL This run was terminated on: 23:44:32 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=