Program PWSCF v.5.1.1 starts on 19Jul2015 at 11:28:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 18 5 9444 2389 365 Max 47 19 6 9463 2423 394 Sum 2209 889 253 453633 115589 18045 bravais-lattice index = 14 lattice parameter (alat) = 8.3564 a.u. unit-cell volume = 2748.3985 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.356368 celldm(2)= 1.000000 celldm(3)= 5.438716 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 5.438716 ) 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 0.183867 ) PseudoPot. # 1 for Bi read from file: /home/autes/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. # 2 for Te read from file: /home/autes/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 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.0612890), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0612890), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0612890), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0612890), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0612890), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0612890), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0612890), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0612890), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0612890), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0612890), 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: 453633 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 115589 G-vectors FFT dimensions: ( 40, 40, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 674, 152) NL pseudopotentials 2.10 Mb ( 337, 408) Each V/rho on FFT grid 0.38 Mb ( 25200) Each G-vector array 0.07 Mb ( 9460) G-vector shells 0.04 Mb ( 4753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.25 Mb ( 674, 608) Each subspace H/S matrix 5.64 Mb ( 608, 608) Each matrix 1.89 Mb ( 408, 2, 152) Arrays for rho mixing 3.08 Mb ( 25200, 8) Initial potential from superposition of free atoms starting charge 125.99355, renormalised to 126.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 74.7 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.3 total cpu time spent up to now is 189.6 secs total energy = -1100.11650407 Ry Harris-Foulkes estimate = -1100.22091960 Ry estimated scf accuracy < 0.26815479 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 2.9 total cpu time spent up to now is 240.6 secs total energy = -1100.07750054 Ry Harris-Foulkes estimate = -1100.19048144 Ry estimated scf accuracy < 0.62929406 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.4 total cpu time spent up to now is 297.3 secs total energy = -1100.05079022 Ry Harris-Foulkes estimate = -1100.23827884 Ry estimated scf accuracy < 3.07108884 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.9 total cpu time spent up to now is 354.0 secs total energy = -1100.14875060 Ry Harris-Foulkes estimate = -1100.17520057 Ry estimated scf accuracy < 0.22457393 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.3 total cpu time spent up to now is 394.5 secs total energy = -1100.16008704 Ry Harris-Foulkes estimate = -1100.16066745 Ry estimated scf accuracy < 0.00843926 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-06, avg # of iterations = 6.6 total cpu time spent up to now is 464.0 secs total energy = -1100.16088605 Ry Harris-Foulkes estimate = -1100.16093030 Ry estimated scf accuracy < 0.00178131 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 506.8 secs total energy = -1100.16096888 Ry Harris-Foulkes estimate = -1100.16102285 Ry estimated scf accuracy < 0.00042690 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 1.2 total cpu time spent up to now is 546.7 secs total energy = -1100.16099925 Ry Harris-Foulkes estimate = -1100.16100221 Ry estimated scf accuracy < 0.00005908 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 603.1 secs total energy = -1100.16100944 Ry Harris-Foulkes estimate = -1100.16101426 Ry estimated scf accuracy < 0.00002154 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.1 total cpu time spent up to now is 647.9 secs total energy = -1100.16101214 Ry Harris-Foulkes estimate = -1100.16101280 Ry estimated scf accuracy < 0.00000284 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.9 total cpu time spent up to now is 697.7 secs total energy = -1100.16101279 Ry Harris-Foulkes estimate = -1100.16101295 Ry estimated scf accuracy < 0.00000084 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 740.6 secs total energy = -1100.16101287 Ry Harris-Foulkes estimate = -1100.16101287 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 4.4 total cpu time spent up to now is 804.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14325 PWs) bands (ev): -16.4980 -16.4980 -16.4980 -16.4980 -16.4903 -16.4903 -16.4903 -16.4903 -16.4525 -16.4525 -16.4525 -16.4525 -16.4441 -16.4441 -16.4440 -16.4440 -15.9298 -15.9298 -15.9183 -15.9183 -15.8917 -15.8917 -15.8853 -15.8853 -13.5259 -13.5259 -13.5259 -13.5259 -13.5147 -13.5147 -13.5147 -13.5147 -13.5086 -13.5086 -13.5085 -13.5085 -13.4775 -13.4775 -13.4775 -13.4775 -13.4660 -13.4660 -13.4660 -13.4660 -13.4614 -13.4614 -13.4614 -13.4614 -12.9859 -12.9859 -12.9817 -12.9817 -12.9760 -12.9760 -12.8647 -12.8647 -12.8609 -12.8609 -12.8562 -12.8562 -5.1799 -5.1799 -5.1131 -5.1131 -4.7670 -4.7670 -4.4846 -4.4846 -3.8674 -3.8674 -3.1151 -3.1151 -3.0405 -3.0405 -1.4904 -1.4904 -1.3957 -1.3957 -0.3494 -0.3494 -0.0946 -0.0946 0.4361 0.4361 4.8587 4.8587 5.1156 5.1156 5.2395 5.2395 5.6415 5.6415 5.7876 5.7876 6.1254 6.1254 6.2304 6.2304 6.3590 6.3590 6.4618 6.4618 6.5310 6.5310 6.5409 6.5409 6.6538 6.6538 6.8110 6.8110 6.8795 6.8795 6.8819 6.8819 6.9466 6.9466 7.0845 7.0845 7.2941 7.2941 7.5269 7.5269 7.5694 7.5694 8.0595 8.0595 8.4980 8.4980 8.5033 8.5033 8.6357 8.6357 8.6980 8.6980 9.0072 9.0072 9.0659 9.0659 9.2696 9.2696 9.3822 9.3822 9.4293 9.4293 10.2147 10.2147 10.4115 10.4115 10.4422 10.4422 10.4568 10.4568 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 0.0000 0.0613 ( 14384 PWs) bands (ev): -16.4980 -16.4980 -16.4980 -16.4980 -16.4903 -16.4903 -16.4903 -16.4903 -16.4525 -16.4525 -16.4525 -16.4525 -16.4441 -16.4441 -16.4440 -16.4440 -15.9298 -15.9298 -15.9183 -15.9183 -15.8917 -15.8917 -15.8853 -15.8853 -13.5259 -13.5259 -13.5259 -13.5259 -13.5147 -13.5147 -13.5147 -13.5147 -13.5086 -13.5086 -13.5085 -13.5085 -13.4775 -13.4775 -13.4775 -13.4775 -13.4660 -13.4660 -13.4660 -13.4660 -13.4614 -13.4614 -13.4614 -13.4614 -12.9859 -12.9859 -12.9817 -12.9817 -12.9760 -12.9760 -12.8647 -12.8647 -12.8609 -12.8609 -12.8562 -12.8562 -5.1666 -5.1666 -5.1331 -5.1331 -4.7371 -4.7371 -4.5238 -4.5238 -3.8133 -3.8133 -3.2962 -3.2962 -2.8655 -2.8655 -1.7230 -1.7230 -1.0664 -1.0664 -0.6219 -0.6219 0.1207 0.1207 0.3643 0.3643 4.9005 4.9005 5.0136 5.0136 5.3414 5.3414 5.5521 5.5521 5.8631 5.8631 6.0967 6.0967 6.2158 6.2158 6.3441 6.3441 6.5051 6.5051 6.5323 6.5323 6.5392 6.5392 6.6547 6.6547 6.7625 6.7625 6.8796 6.8796 6.9185 6.9185 6.9742 6.9742 7.0887 7.0887 7.2911 7.2911 7.3706 7.3706 7.7225 7.7225 8.0838 8.0838 8.3078 8.3078 8.6230 8.6230 8.7111 8.7111 8.7408 8.7408 8.8781 8.8781 9.0146 9.0146 9.2383 9.2383 9.4144 9.4144 9.6237 9.6237 10.0654 10.0654 10.1880 10.1880 10.5267 10.5267 10.6806 10.6806 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14429 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4768 -13.4768 -13.4761 -13.4761 -13.4672 -13.4672 -13.4671 -13.4671 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9789 -12.9789 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9439 -4.9439 -4.8792 -4.8792 -4.5441 -4.5441 -4.2723 -4.2723 -3.6629 -3.6629 -2.9843 -2.9843 -2.9022 -2.9022 -1.5154 -1.5154 -1.4282 -1.4282 -0.5851 -0.5851 -0.4114 -0.4114 -0.0373 -0.0373 4.3861 4.3861 4.4852 4.4852 4.6557 4.6557 4.8780 4.8780 5.0221 5.0221 5.1241 5.1241 5.3762 5.3762 5.7788 5.7788 5.8286 5.8286 5.8775 5.8775 6.1436 6.1436 6.3936 6.3936 6.5439 6.5439 6.6386 6.6386 6.8793 6.8793 6.8957 6.8957 7.0433 7.0433 7.2234 7.2234 7.5692 7.5692 7.7383 7.7383 8.0446 8.0446 8.3831 8.3831 8.5350 8.5350 8.6413 8.6413 9.2405 9.2405 9.4541 9.4541 9.6852 9.6852 9.8047 9.8047 10.1135 10.1135 10.3867 10.3867 10.5891 10.5891 10.6846 10.6846 10.9036 10.9036 10.9904 10.9904 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 0.0613 ( 14427 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4768 -13.4768 -13.4761 -13.4761 -13.4672 -13.4672 -13.4671 -13.4671 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9789 -12.9789 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9305 -4.9305 -4.8992 -4.8992 -4.5151 -4.5151 -4.3100 -4.3100 -3.6075 -3.6075 -3.1561 -3.1561 -2.7402 -2.7402 -1.7210 -1.7210 -1.1313 -1.1313 -0.8245 -0.8245 -0.2390 -0.2390 -0.0918 -0.0918 4.3859 4.3859 4.4935 4.4935 4.6416 4.6416 4.8618 4.8618 5.0719 5.0719 5.1115 5.1115 5.3451 5.3451 5.7942 5.7942 5.8644 5.8644 5.8903 5.8903 6.1441 6.1441 6.3161 6.3161 6.4864 6.4864 6.6156 6.6156 6.8912 6.8912 6.9956 6.9956 7.1439 7.1439 7.2305 7.2305 7.5245 7.5245 7.6206 7.6206 8.0559 8.0559 8.3772 8.3772 8.5373 8.5373 8.7547 8.7547 9.1527 9.1527 9.3724 9.3724 9.7808 9.7808 9.8844 9.8844 10.1632 10.1632 10.3385 10.3385 10.4421 10.4421 10.6084 10.6084 10.9679 10.9679 11.1296 11.1296 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 0.3849-0.0000 ( 14448 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8906 -15.8906 -15.8821 -15.8821 -13.5260 -13.5260 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4769 -13.4769 -13.4758 -13.4758 -13.4679 -13.4679 -13.4676 -13.4676 -13.4581 -13.4581 -13.4580 -13.4580 -12.9891 -12.9891 -12.9655 -12.9655 -12.9443 -12.9443 -12.8923 -12.8923 -12.8818 -12.8818 -12.8491 -12.8491 -4.2675 -4.2675 -4.2155 -4.2155 -3.9244 -3.9244 -3.7070 -3.7070 -3.1233 -3.1233 -2.8187 -2.8187 -2.5771 -2.5771 -1.9354 -1.9354 -1.6367 -1.6367 -1.3733 -1.3733 -1.1642 -1.1642 -0.9160 -0.9160 3.1650 3.1650 3.3690 3.3690 3.8550 3.8550 4.1661 4.1661 4.3076 4.3076 4.5871 4.5871 4.8258 4.8258 5.0744 5.0744 5.1480 5.1480 5.1839 5.1839 5.2760 5.2760 5.5982 5.5982 5.7571 5.7571 6.1102 6.1102 6.2575 6.2575 6.5883 6.5883 6.7429 6.7429 6.9039 6.9039 7.2728 7.2728 7.3861 7.3861 7.9679 7.9679 8.3188 8.3188 8.9072 8.9072 9.3057 9.3057 9.5927 9.5927 9.6368 9.6368 9.9752 9.9752 10.1563 10.1563 10.2972 10.2972 10.7482 10.7482 10.8852 10.8852 11.2511 11.2511 11.3210 11.3210 11.4002 11.4002 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0613 ( 14471 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8906 -15.8906 -15.8821 -15.8821 -13.5260 -13.5260 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4769 -13.4769 -13.4758 -13.4758 -13.4679 -13.4679 -13.4676 -13.4676 -13.4581 -13.4581 -13.4580 -13.4580 -12.9891 -12.9891 -12.9655 -12.9655 -12.9443 -12.9443 -12.8923 -12.8923 -12.8818 -12.8818 -12.8491 -12.8491 -4.2521 -4.2521 -4.2364 -4.2364 -3.9003 -3.9003 -3.7351 -3.7351 -3.0729 -3.0729 -2.8851 -2.8851 -2.5546 -2.5546 -1.8751 -1.8751 -1.7384 -1.7384 -1.2629 -1.2629 -1.2323 -1.2323 -0.9136 -0.9136 3.1670 3.1670 3.3702 3.3702 3.8278 3.8278 4.1542 4.1542 4.4113 4.4113 4.5782 4.5782 4.7392 4.7392 5.0209 5.0209 5.1807 5.1807 5.2678 5.2678 5.3446 5.3446 5.4726 5.4726 5.6756 5.6756 6.1063 6.1063 6.5037 6.5037 6.5944 6.5944 6.7011 6.7011 6.9443 6.9443 7.0765 7.0765 7.3543 7.3543 7.9852 7.9852 8.5191 8.5191 8.6724 8.6724 9.5045 9.5045 9.6933 9.6933 9.7629 9.7629 9.8597 9.8597 9.9978 9.9978 10.0932 10.0932 10.6967 10.6967 10.9571 10.9571 11.3634 11.3634 11.4666 11.4666 11.5598 11.5598 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 0.0000 ( 14494 PWs) bands (ev): -16.4957 -16.4957 -16.4957 -16.4957 -16.4905 -16.4905 -16.4905 -16.4905 -16.4500 -16.4500 -16.4500 -16.4500 -16.4442 -16.4442 -16.4442 -16.4442 -15.9284 -15.9284 -15.9151 -15.9151 -15.8908 -15.8908 -15.8809 -15.8809 -13.5269 -13.5269 -13.5269 -13.5269 -13.5160 -13.5160 -13.5160 -13.5160 -13.5032 -13.5032 -13.5032 -13.5032 -13.4773 -13.4773 -13.4773 -13.4773 -13.4674 -13.4674 -13.4673 -13.4673 -13.4565 -13.4565 -13.4564 -13.4564 -12.9879 -12.9879 -12.9553 -12.9553 -12.9344 -12.9344 -12.9069 -12.9069 -12.8880 -12.8880 -12.8486 -12.8486 -3.4700 -3.4700 -3.4610 -3.4610 -3.3209 -3.3209 -3.2881 -3.2881 -3.0575 -3.0575 -2.9865 -2.9865 -2.5856 -2.5856 -2.2641 -2.2641 -2.2633 -2.2633 -1.7225 -1.7225 -1.6986 -1.6986 -1.3329 -1.3329 2.7124 2.7124 2.9570 2.9570 3.4808 3.4808 3.9341 3.9341 4.1602 4.1602 4.2480 4.2480 4.5402 4.5402 4.7931 4.7931 4.8268 4.8268 4.9987 4.9987 5.1058 5.1058 5.2418 5.2418 5.4970 5.4970 5.8909 5.8909 6.1455 6.1455 6.2143 6.2143 6.3947 6.3947 6.9926 6.9926 7.0565 7.0565 7.2598 7.2598 7.7630 7.7630 8.6402 8.6402 8.6406 8.6406 9.4582 9.4582 9.5238 9.5238 9.6717 9.6717 9.7585 9.7585 10.1477 10.1477 10.2580 10.2580 10.6697 10.6697 10.8740 10.8740 11.2298 11.2298 11.4207 11.4207 11.6207 11.6903 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 0.0613 ( 14482 PWs) bands (ev): -16.4957 -16.4957 -16.4957 -16.4957 -16.4905 -16.4905 -16.4905 -16.4905 -16.4500 -16.4500 -16.4500 -16.4500 -16.4442 -16.4442 -16.4442 -16.4442 -15.9284 -15.9284 -15.9151 -15.9151 -15.8908 -15.8908 -15.8809 -15.8809 -13.5269 -13.5269 -13.5269 -13.5269 -13.5160 -13.5160 -13.5160 -13.5160 -13.5032 -13.5032 -13.5032 -13.5032 -13.4773 -13.4773 -13.4773 -13.4773 -13.4674 -13.4674 -13.4673 -13.4673 -13.4565 -13.4565 -13.4564 -13.4564 -12.9879 -12.9879 -12.9553 -12.9553 -12.9344 -12.9344 -12.9069 -12.9069 -12.8880 -12.8880 -12.8486 -12.8486 -3.4706 -3.4706 -3.4603 -3.4603 -3.3208 -3.3208 -3.2879 -3.2879 -3.0564 -3.0564 -2.9899 -2.9899 -2.5614 -2.5614 -2.3804 -2.3804 -2.1403 -2.1403 -1.8225 -1.8225 -1.6206 -1.6206 -1.3398 -1.3398 2.7542 2.7542 2.8714 2.8714 3.6338 3.6338 3.9561 3.9561 4.0134 4.0134 4.1308 4.1308 4.5728 4.5728 4.8215 4.8215 4.9307 4.9307 4.9577 4.9577 5.1272 5.1272 5.3857 5.3857 5.5359 5.5359 5.8126 5.8126 5.9084 5.9084 6.1031 6.1031 6.5554 6.5554 6.9927 6.9927 7.1714 7.1714 7.2401 7.2401 7.9315 7.9315 8.2918 8.2918 8.7993 8.7993 9.2504 9.2504 9.3697 9.3697 9.6903 9.6903 10.1329 10.1329 10.2085 10.2085 10.5031 10.5031 10.6200 10.6200 10.8918 10.8918 11.1011 11.1011 11.2257 11.2257 11.2696 11.2696 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 0.0007 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 k = 0.1667 0.2887-0.0000 ( 14461 PWs) bands (ev): -16.4967 -16.4967 -16.4961 -16.4961 -16.4908 -16.4908 -16.4904 -16.4904 -16.4512 -16.4512 -16.4506 -16.4506 -16.4445 -16.4445 -16.4440 -16.4440 -15.9288 -15.9288 -15.9164 -15.9164 -15.8914 -15.8914 -15.8822 -15.8822 -13.5253 -13.5253 -13.5237 -13.5237 -13.5171 -13.5171 -13.5168 -13.5168 -13.5059 -13.5059 -13.5057 -13.5057 -13.4765 -13.4765 -13.4747 -13.4747 -13.4682 -13.4682 -13.4679 -13.4679 -13.4591 -13.4591 -13.4588 -13.4588 -12.9896 -12.9896 -12.9693 -12.9693 -12.9491 -12.9491 -12.8862 -12.8862 -12.8777 -12.8777 -12.8508 -12.8508 -4.4856 -4.4856 -4.4270 -4.4270 -4.1197 -4.1197 -3.8750 -3.8750 -3.2899 -3.2899 -2.7816 -2.7816 -2.6901 -2.6901 -1.6391 -1.6391 -1.6342 -1.6342 -1.0456 -1.0456 -1.0341 -1.0341 -0.7409 -0.7409 3.7211 3.7211 3.7729 3.7729 4.0398 4.0398 4.0771 4.0771 4.3817 4.3817 4.4933 4.4933 4.7826 4.7826 4.8355 4.8355 4.9763 4.9763 5.5394 5.5394 5.6020 5.6020 5.8307 5.8307 5.9985 5.9985 6.3153 6.3153 6.4325 6.4325 6.6778 6.6778 6.9710 6.9710 7.1506 7.1506 7.2676 7.2676 7.5088 7.5088 7.8297 7.8297 8.7634 8.7634 8.8710 8.8710 9.0745 9.0745 9.3953 9.3953 9.5570 9.5570 9.7149 9.7149 10.3958 10.3958 10.6611 10.6611 10.8958 10.8958 10.9712 10.9712 11.2626 11.2626 11.5308 11.5308 11.8300 11.8300 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 0.0613 ( 14485 PWs) bands (ev): -16.4967 -16.4967 -16.4961 -16.4961 -16.4908 -16.4908 -16.4904 -16.4904 -16.4512 -16.4512 -16.4506 -16.4506 -16.4445 -16.4445 -16.4440 -16.4440 -15.9288 -15.9288 -15.9164 -15.9164 -15.8914 -15.8914 -15.8822 -15.8822 -13.5253 -13.5253 -13.5237 -13.5237 -13.5171 -13.5171 -13.5168 -13.5168 -13.5059 -13.5059 -13.5057 -13.5057 -13.4765 -13.4765 -13.4747 -13.4747 -13.4682 -13.4682 -13.4679 -13.4679 -13.4591 -13.4591 -13.4588 -13.4588 -12.9896 -12.9896 -12.9693 -12.9693 -12.9491 -12.9491 -12.8862 -12.8862 -12.8777 -12.8777 -12.8508 -12.8508 -4.4738 -4.4738 -4.4444 -4.4444 -4.0961 -4.0961 -3.9043 -3.9043 -3.2406 -3.2406 -2.9137 -2.9137 -2.5766 -2.5766 -1.7858 -1.7858 -1.4625 -1.4625 -1.1699 -1.1699 -0.9462 -0.9462 -0.7488 -0.7488 3.6906 3.6906 3.8215 3.8215 4.0041 4.0041 4.1115 4.1115 4.3419 4.3419 4.5237 4.5237 4.7031 4.7031 4.8663 4.8663 5.0819 5.0819 5.3682 5.3682 5.6768 5.6768 5.8616 5.8616 6.0751 6.0751 6.2275 6.2275 6.4771 6.4771 6.7500 6.7500 6.7985 6.7985 7.0737 7.0737 7.3661 7.3661 7.5610 7.5610 7.8778 7.8778 8.6707 8.6707 8.8768 8.8768 9.1325 9.1325 9.2581 9.2581 9.6754 9.6754 9.7901 9.7901 10.1683 10.1683 10.8028 10.8028 10.9122 10.9122 11.1251 11.1251 11.2522 11.2522 11.3853 11.3853 11.7197 11.7197 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 ( 14516 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4505 -16.4505 -16.4493 -16.4493 -16.4446 -16.4446 -16.4441 -16.4441 -15.9291 -15.9291 -15.9130 -15.9130 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4765 -13.4765 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4572 -13.4572 -12.9884 -12.9884 -12.9550 -12.9550 -12.9376 -12.9376 -12.9008 -12.9008 -12.8874 -12.8874 -12.8519 -12.8519 -3.6503 -3.6503 -3.6194 -3.6194 -3.3942 -3.3942 -3.2545 -3.2545 -2.7873 -2.7873 -2.7759 -2.7759 -2.4888 -2.4888 -2.1869 -2.1869 -2.1697 -2.1697 -1.8571 -1.8571 -1.7976 -1.7976 -1.4265 -1.4265 3.0285 3.0285 3.0947 3.0947 3.6987 3.6987 3.8305 3.8305 3.9180 3.9180 4.0794 4.0794 4.1843 4.1843 4.2641 4.2641 4.4298 4.4298 4.9831 4.9831 5.1744 5.1744 5.3102 5.3102 5.4768 5.4768 5.7788 5.7788 6.1157 6.1157 6.4298 6.4298 6.7103 6.7103 6.9155 6.9155 7.1050 7.1050 7.3424 7.3424 7.6482 7.6482 8.7075 8.7075 8.8282 8.8282 9.3668 9.3668 9.4651 9.4651 9.8264 9.8264 10.1218 10.1218 10.5155 10.5155 10.8046 10.8046 11.0766 11.0766 11.3625 11.3625 11.6054 11.6054 11.7114 11.7114 11.8782 11.8782 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 0.0613 ( 14503 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4505 -16.4505 -16.4493 -16.4493 -16.4446 -16.4446 -16.4441 -16.4441 -15.9291 -15.9291 -15.9130 -15.9130 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4765 -13.4765 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4572 -13.4572 -12.9884 -12.9884 -12.9550 -12.9550 -12.9376 -12.9376 -12.9008 -12.9008 -12.8874 -12.8874 -12.8519 -12.8519 -3.6382 -3.6382 -3.6340 -3.6340 -3.3866 -3.3866 -3.2599 -3.2599 -2.8253 -2.8253 -2.7264 -2.7264 -2.4993 -2.4993 -2.2391 -2.2391 -2.1015 -2.1015 -1.8926 -1.8926 -1.7784 -1.7784 -1.4268 -1.4268 2.9903 2.9903 3.1528 3.1528 3.7078 3.7078 3.8106 3.8106 3.8378 3.8378 4.0895 4.0895 4.1365 4.1365 4.3748 4.3748 4.5532 4.5532 4.8991 4.8991 5.0371 5.0371 5.2136 5.2136 5.6978 5.6978 5.9025 5.9025 6.0627 6.0627 6.2624 6.2624 6.6877 6.6877 6.9986 6.9986 7.1319 7.1319 7.3877 7.3877 7.5954 7.5954 8.5410 8.5410 9.0767 9.0767 9.2256 9.2256 9.6320 9.6320 9.7361 9.7361 10.0786 10.0786 10.4109 10.4109 10.9357 10.9357 11.1490 11.1490 11.3030 11.3030 11.5730 11.5730 11.7520 11.7520 11.8926 11.8926 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 ( 14559 PWs) bands (ev): -16.4957 -16.4957 -16.4942 -16.4942 -16.4912 -16.4912 -16.4906 -16.4906 -16.4503 -16.4503 -16.4486 -16.4486 -16.4448 -16.4448 -16.4441 -16.4441 -15.9299 -15.9299 -15.9092 -15.9092 -15.8974 -15.8974 -15.8774 -15.8774 -13.5228 -13.5228 -13.5224 -13.5224 -13.5199 -13.5199 -13.5189 -13.5189 -13.5039 -13.5039 -13.5036 -13.5036 -13.4740 -13.4740 -13.4730 -13.4730 -13.4703 -13.4703 -13.4696 -13.4696 -13.4573 -13.4573 -13.4571 -13.4571 -12.9881 -12.9881 -12.9469 -12.9469 -12.9382 -12.9382 -12.9024 -12.9024 -12.8888 -12.8888 -12.8563 -12.8563 -2.9106 -2.9106 -2.8797 -2.8797 -2.7720 -2.7720 -2.7620 -2.7620 -2.7117 -2.7117 -2.6827 -2.6827 -2.6573 -2.6573 -2.6526 -2.6526 -2.6339 -2.6339 -2.6107 -2.6107 -2.0063 -2.0063 -1.9864 -1.9864 3.1574 3.1574 3.1875 3.1875 3.4084 3.4084 3.6368 3.6368 3.7041 3.7041 3.7132 3.7132 3.9437 3.9437 3.9847 3.9847 4.1904 4.1904 4.6480 4.6480 4.8901 4.8901 4.9432 4.9432 5.4762 5.4762 5.5646 5.5646 5.8572 5.8572 6.7385 6.7385 6.8446 6.8446 6.9258 6.9258 7.0030 7.0030 7.0399 7.0399 7.2455 7.2455 8.9705 8.9705 8.9806 8.9806 8.9850 8.9850 9.8614 9.8614 10.1487 10.1487 10.1604 10.1604 11.1078 11.1078 11.2947 11.2947 11.4213 11.4213 11.6983 11.6983 11.7427 11.7427 11.8411 11.8411 12.5198 12.5200 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 0.0613 ( 14535 PWs) bands (ev): -16.4957 -16.4957 -16.4942 -16.4942 -16.4912 -16.4912 -16.4906 -16.4906 -16.4503 -16.4503 -16.4486 -16.4486 -16.4448 -16.4448 -16.4441 -16.4441 -15.9299 -15.9299 -15.9092 -15.9092 -15.8974 -15.8974 -15.8774 -15.8774 -13.5228 -13.5228 -13.5224 -13.5224 -13.5199 -13.5199 -13.5189 -13.5189 -13.5039 -13.5039 -13.5036 -13.5036 -13.4740 -13.4740 -13.4730 -13.4730 -13.4703 -13.4703 -13.4696 -13.4696 -13.4573 -13.4573 -13.4571 -13.4571 -12.9881 -12.9881 -12.9469 -12.9469 -12.9382 -12.9382 -12.9024 -12.9024 -12.8888 -12.8888 -12.8563 -12.8563 -2.9105 -2.9105 -2.8797 -2.8797 -2.7720 -2.7720 -2.7620 -2.7620 -2.7118 -2.7118 -2.6827 -2.6827 -2.6573 -2.6573 -2.6525 -2.6525 -2.6339 -2.6339 -2.6107 -2.6107 -2.0063 -2.0063 -1.9864 -1.9864 3.1642 3.1642 3.1975 3.1975 3.4279 3.4279 3.5769 3.5769 3.6468 3.6468 3.6503 3.6503 4.0543 4.0543 4.1024 4.1024 4.3275 4.3275 4.5431 4.5431 4.6945 4.6945 4.7604 4.7604 5.7523 5.7523 5.8119 5.8119 6.0516 6.0516 6.3557 6.3557 6.4276 6.4276 6.5303 6.5303 7.3315 7.3315 7.3482 7.3482 7.5688 7.5688 8.7624 8.7624 8.8325 8.8325 8.8375 8.8375 10.1042 10.1042 10.3875 10.3875 10.3943 10.3943 10.8939 10.8939 10.9951 10.9951 11.0363 11.0363 11.9286 11.9286 12.0018 12.0018 12.0095 12.0095 12.4603 12.4603 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 0.1925-0.0613 ( 14427 PWs) bands (ev): -16.4973 -16.4973 -16.4973 -16.4973 -16.4906 -16.4906 -16.4903 -16.4903 -16.4518 -16.4518 -16.4518 -16.4518 -16.4443 -16.4443 -16.4439 -16.4439 -15.9291 -15.9291 -15.9180 -15.9180 -15.8910 -15.8910 -15.8844 -15.8844 -13.5254 -13.5254 -13.5246 -13.5246 -13.5160 -13.5160 -13.5158 -13.5158 -13.5076 -13.5076 -13.5074 -13.5074 -13.4768 -13.4768 -13.4761 -13.4761 -13.4672 -13.4672 -13.4671 -13.4671 -13.4606 -13.4606 -13.4603 -13.4603 -12.9888 -12.9888 -12.9789 -12.9789 -12.9626 -12.9626 -12.8749 -12.8749 -12.8666 -12.8666 -12.8525 -12.8525 -4.9314 -4.9314 -4.8979 -4.8979 -4.5170 -4.5170 -4.3073 -4.3073 -3.6131 -3.6131 -3.1422 -3.1422 -2.7551 -2.7551 -1.6917 -1.6917 -1.2069 -1.2069 -0.7393 -0.7393 -0.3053 -0.3053 -0.0589 -0.0589 4.4145 4.4145 4.4420 4.4420 4.6785 4.6785 4.8516 4.8516 5.0366 5.0366 5.1876 5.1876 5.2847 5.2847 5.7867 5.7867 5.8731 5.8731 5.9246 5.9246 6.0914 6.0914 6.3177 6.3177 6.5497 6.5497 6.6885 6.6885 6.8728 6.8728 6.9342 6.9342 7.0350 7.0350 7.2251 7.2251 7.5878 7.5878 7.6494 7.6494 8.1804 8.1804 8.2994 8.2994 8.4585 8.4585 8.7326 8.7326 9.1702 9.1702 9.4873 9.4873 9.7113 9.7113 9.8309 9.8309 10.1854 10.1854 10.3599 10.3599 10.4380 10.4380 10.6470 10.6470 10.9306 10.9306 11.1068 11.1068 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 0.7087 0.7087 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 k = 0.0000 0.3849-0.0613 ( 14471 PWs) bands (ev): -16.4962 -16.4962 -16.4962 -16.4962 -16.4907 -16.4907 -16.4904 -16.4904 -16.4506 -16.4506 -16.4506 -16.4506 -16.4444 -16.4444 -16.4440 -16.4440 -15.9285 -15.9285 -15.9164 -15.9164 -15.8906 -15.8906 -15.8821 -15.8821 -13.5260 -13.5260 -13.5251 -13.5251 -13.5166 -13.5166 -13.5164 -13.5164 -13.5048 -13.5048 -13.5048 -13.5048 -13.4769 -13.4769 -13.4758 -13.4758 -13.4679 -13.4679 -13.4676 -13.4676 -13.4581 -13.4581 -13.4580 -13.4580 -12.9891 -12.9891 -12.9655 -12.9655 -12.9443 -12.9443 -12.8923 -12.8923 -12.8818 -12.8818 -12.8491 -12.8491 -4.2616 -4.2616 -4.2241 -4.2241 -3.9154 -3.9154 -3.7153 -3.7153 -3.1279 -3.1279 -2.7683 -2.7683 -2.6379 -2.6379 -1.8627 -1.8627 -1.7103 -1.7103 -1.3670 -1.3670 -1.1446 -1.1446 -0.9240 -0.9240 3.2188 3.2188 3.2758 3.2758 3.9727 3.9727 4.1631 4.1631 4.2971 4.2971 4.4468 4.4468 4.8303 4.8303 5.0549 5.0549 5.1455 5.1455 5.2025 5.2025 5.4332 5.4332 5.6358 5.6358 5.7552 5.7552 5.9309 5.9309 6.2683 6.2683 6.5682 6.5682 6.8077 6.8077 6.9759 6.9759 7.1734 7.1734 7.3862 7.3862 8.1098 8.1098 8.2045 8.2045 8.9934 8.9934 9.2238 9.2238 9.4963 9.4963 9.5754 9.5754 10.1157 10.1157 10.2283 10.2283 10.4080 10.4080 10.6704 10.6704 10.8394 10.8394 11.1319 11.1319 11.3156 11.3156 11.4693 11.4693 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 0.9977 0.9977 0.2926 0.2926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0613 ( 14503 PWs) bands (ev): -16.4960 -16.4960 -16.4950 -16.4950 -16.4909 -16.4909 -16.4905 -16.4905 -16.4505 -16.4505 -16.4493 -16.4493 -16.4446 -16.4446 -16.4441 -16.4441 -15.9291 -15.9291 -15.9130 -15.9130 -15.8936 -15.8936 -15.8793 -15.8793 -13.5257 -13.5257 -13.5243 -13.5243 -13.5175 -13.5175 -13.5170 -13.5170 -13.5040 -13.5040 -13.5038 -13.5038 -13.4765 -13.4765 -13.4747 -13.4747 -13.4687 -13.4687 -13.4679 -13.4679 -13.4572 -13.4572 -13.4572 -13.4572 -12.9884 -12.9884 -12.9550 -12.9550 -12.9376 -12.9376 -12.9008 -12.9008 -12.8874 -12.8874 -12.8519 -12.8519 -3.6501 -3.6501 -3.6193 -3.6193 -3.3976 -3.3976 -3.2483 -3.2483 -2.8289 -2.8289 -2.7367 -2.7367 -2.4751 -2.4751 -2.2580 -2.2580 -2.1036 -2.1036 -1.8735 -1.8735 -1.7904 -1.7904 -1.4264 -1.4264 2.9725 2.9725 3.1963 3.1963 3.6741 3.6741 3.7400 3.7400 3.8574 3.8574 4.1201 4.1201 4.1494 4.1494 4.4542 4.4542 4.5541 4.5541 4.8332 4.8332 5.0487 5.0487 5.2734 5.2734 5.4956 5.4956 5.7963 5.7963 6.2883 6.2883 6.5369 6.5369 6.6399 6.6399 6.8791 6.8791 6.9570 6.9570 7.3727 7.3727 7.6489 7.6489 8.5847 8.5847 9.0552 9.0552 9.3091 9.3091 9.6136 9.6136 9.8271 9.8271 10.0469 10.0469 10.2585 10.2585 10.7535 10.7535 11.1754 11.1754 11.5012 11.5012 11.7409 11.7409 11.7939 11.7939 11.9545 11.9545 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 8.1924 ev ! total energy = -1100.16101290 Ry Harris-Foulkes estimate = -1100.16101289 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -476.27941475 Ry hartree contribution = 301.69354935 Ry xc contribution = -292.91856156 Ry ewald contribution = -632.65644854 Ry smearing contrib. (-TS) = -0.00013740 Ry convergence has been achieved in 13 iterations Writing output data file BiTe.save init_run : 18.58s CPU 33.33s WALL ( 1 calls) electrons : 720.06s CPU 730.64s WALL ( 1 calls) Called by init_run: wfcinit : 11.89s CPU 13.46s WALL ( 1 calls) potinit : 1.17s CPU 3.28s WALL ( 1 calls) Called by electrons: c_bands : 568.18s CPU 574.97s WALL ( 14 calls) sum_band : 114.61s CPU 115.93s WALL ( 14 calls) v_of_rho : 0.97s CPU 2.13s WALL ( 14 calls) v_h : 0.05s CPU 0.06s WALL ( 14 calls) v_xc : 0.91s CPU 1.54s WALL ( 14 calls) newd : 38.24s CPU 38.62s WALL ( 14 calls) mix_rho : 0.82s CPU 1.98s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.94s WALL ( 493 calls) cegterg : 547.82s CPU 554.38s WALL ( 238 calls) Called by sum_band: sum_band:bec : 8.80s CPU 8.87s WALL ( 238 calls) addusdens : 16.51s CPU 16.56s WALL ( 14 calls) Called by *egterg: h_psi : 255.43s CPU 258.07s WALL ( 1040 calls) s_psi : 42.65s CPU 42.85s WALL ( 1040 calls) g_psi : 0.41s CPU 0.43s WALL ( 785 calls) cdiaghg : 157.24s CPU 157.73s WALL ( 1006 calls) cegterg:over : 41.82s CPU 41.83s WALL ( 785 calls) cegterg:upda : 16.03s CPU 16.05s WALL ( 785 calls) cegterg:last : 9.51s CPU 9.51s WALL ( 238 calls) Called by h_psi: h_psi:vloc : 174.41s CPU 175.33s WALL ( 1040 calls) h_psi:vnl : 79.89s CPU 81.59s WALL ( 1040 calls) add_vuspsi : 34.45s CPU 35.21s WALL ( 1040 calls) General routines calbec : 64.31s CPU 65.17s WALL ( 1278 calls) fft : 2.12s CPU 4.11s WALL ( 428 calls) ffts : 0.17s CPU 0.20s WALL ( 112 calls) fftw : 201.66s CPU 194.90s WALL ( 414432 calls) interpolate : 0.71s CPU 0.77s WALL ( 112 calls) Parallel routines fft_scatter : 141.22s CPU 116.44s WALL ( 414972 calls) PWSCF : 12m34.30s CPU 13m44.41s WALL This run was terminated on: 11:42:40 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=