Program PWSCF v.5.1.1 starts on 19Jul2015 at 19:51:37 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 135 48 14 5199 1120 176 Max 136 49 15 5201 1139 179 Sum 6485 2337 673 249589 54203 8475 bravais-lattice index = 14 lattice parameter (alat) = 11.8750 a.u. unit-cell volume = 1068.5952 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 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)= 11.875038 celldm(2)= 1.000000 celldm(3)= 0.638129 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.638129 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.567082 ) PseudoPot. # 1 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C4^2 -C4^2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C4^2 -C4^2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class: E 1 C4^2 2 C4^3 3 C4 4 i 5 s_h 6 S4 7 S4^3 8 -E -1 -C4^2 -2 -C4^3 -3 -C4 -4 -i -5 -s_h -6 -S4 -7 -S4^3 -8 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2611804), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5223608), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7835411), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2611804), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5223608), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7835411), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2611804), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5223608), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7835411), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2611804), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5223608), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7835411), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2611804), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5223608), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7835411), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2611804), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5223608), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7835411), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 249589 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 54203 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 292, 152) NL pseudopotentials 0.76 Mb ( 146, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5201) G-vector shells 0.02 Mb ( 2489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 292, 608) Each subspace H/S matrix 5.64 Mb ( 608, 608) Each matrix 1.58 Mb ( 340, 2, 152) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 125.97781, renormalised to 126.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 50.5 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.4 total cpu time spent up to now is 126.9 secs total energy = -1505.32505306 Ry Harris-Foulkes estimate = -1505.45478406 Ry estimated scf accuracy < 0.32654697 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 3.5 total cpu time spent up to now is 173.6 secs total energy = -1505.34211317 Ry Harris-Foulkes estimate = -1505.37000760 Ry estimated scf accuracy < 0.08558973 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-05, avg # of iterations = 3.3 total cpu time spent up to now is 218.9 secs total energy = -1505.34679062 Ry Harris-Foulkes estimate = -1505.35411264 Ry estimated scf accuracy < 0.02509564 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 2.5 total cpu time spent up to now is 259.1 secs total energy = -1505.34869906 Ry Harris-Foulkes estimate = -1505.34930046 Ry estimated scf accuracy < 0.00376172 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 4.7 total cpu time spent up to now is 308.7 secs total energy = -1505.34893505 Ry Harris-Foulkes estimate = -1505.34901202 Ry estimated scf accuracy < 0.00076807 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 2.1 total cpu time spent up to now is 345.1 secs total energy = -1505.34894870 Ry Harris-Foulkes estimate = -1505.34897411 Ry estimated scf accuracy < 0.00013047 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.5 total cpu time spent up to now is 392.4 secs total energy = -1505.34895946 Ry Harris-Foulkes estimate = -1505.34898323 Ry estimated scf accuracy < 0.00005609 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 439.5 secs total energy = -1505.34897451 Ry Harris-Foulkes estimate = -1505.34897738 Ry estimated scf accuracy < 0.00001411 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.5 total cpu time spent up to now is 478.4 secs total energy = -1505.34897570 Ry Harris-Foulkes estimate = -1505.34897575 Ry estimated scf accuracy < 0.00000097 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-10, avg # of iterations = 3.2 total cpu time spent up to now is 528.3 secs total energy = -1505.34897612 Ry Harris-Foulkes estimate = -1505.34897599 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-11, avg # of iterations = 2.9 total cpu time spent up to now is 568.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6777 PWs) bands (ev): -43.6228 -43.6228 -43.5884 -43.5884 -43.5818 -43.5818 -43.5818 -43.5818 -20.3619 -20.3619 -20.3579 -20.3579 -20.3519 -20.3519 -20.2962 -20.2962 -19.7654 -19.7654 -19.7531 -19.7531 -19.7375 -19.7375 -19.7301 -19.7301 -19.6375 -19.6375 -19.6210 -19.6210 -19.5857 -19.5857 -19.4794 -19.4794 -1.8337 -1.8337 -1.7981 -1.7981 -1.7674 -1.7674 -1.7425 -1.7425 -1.7338 -1.7338 -1.7189 -1.7189 -1.7008 -1.7008 -1.7000 -1.7000 -1.6987 -1.6987 -1.6940 -1.6940 -1.6819 -1.6819 -1.6699 -1.6699 -1.3564 -1.3564 -1.3392 -1.3392 -1.3091 -1.3091 -1.2862 -1.2862 -1.2813 -1.2813 -1.2688 -1.2688 -1.2653 -1.2653 -1.2643 -1.2643 -1.2295 -1.2295 -1.2226 -1.2226 -1.2106 -1.2106 -1.2091 -1.2091 -1.1657 -1.1657 -1.1615 -1.1615 -1.1566 -1.1566 -1.1509 -1.1509 -1.1207 -1.1207 -1.0971 -1.0971 2.5000 2.5000 5.9071 5.9071 6.4602 6.4602 6.4603 6.4603 6.6571 6.6571 9.1065 9.1065 10.0933 10.0933 10.1035 10.1035 10.5520 10.5520 11.6373 11.6373 11.6452 11.6452 11.7917 11.7917 12.3406 12.3406 12.5319 12.5319 12.5373 12.5373 12.7046 12.7046 12.7109 12.7109 12.8958 12.8958 14.0571 14.0571 14.2525 14.2525 14.2870 14.2870 14.3066 14.3066 14.5405 14.5405 14.7971 14.7971 14.8856 14.8856 14.9038 14.9038 15.1619 15.1619 15.3307 15.3307 16.2026 16.2026 16.3790 16.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2612 ( 6773 PWs) bands (ev): -43.6226 -43.6226 -43.5883 -43.5883 -43.5816 -43.5816 -43.5816 -43.5816 -20.3630 -20.3630 -20.3589 -20.3589 -20.3529 -20.3529 -20.2988 -20.2988 -19.7670 -19.7670 -19.7546 -19.7546 -19.7393 -19.7393 -19.7314 -19.7314 -19.6376 -19.6376 -19.6213 -19.6213 -19.5862 -19.5862 -19.4794 -19.4794 -1.8315 -1.8315 -1.7934 -1.7934 -1.7676 -1.7676 -1.7416 -1.7416 -1.7311 -1.7311 -1.7138 -1.7138 -1.7122 -1.7122 -1.6970 -1.6970 -1.6918 -1.6918 -1.6872 -1.6872 -1.6798 -1.6798 -1.6729 -1.6729 -1.3493 -1.3493 -1.3414 -1.3414 -1.3091 -1.3091 -1.2888 -1.2888 -1.2799 -1.2799 -1.2713 -1.2713 -1.2637 -1.2637 -1.2622 -1.2622 -1.2311 -1.2311 -1.2208 -1.2208 -1.2165 -1.2165 -1.2014 -1.2014 -1.1752 -1.1752 -1.1585 -1.1585 -1.1578 -1.1578 -1.1402 -1.1402 -1.1250 -1.1250 -1.1040 -1.1040 2.7629 2.7629 6.0463 6.0463 6.6611 6.6611 6.6620 6.6620 6.7166 6.7166 8.7431 8.7431 10.2137 10.2137 10.2283 10.2283 10.3312 10.3312 10.6499 10.6499 11.5581 11.5581 11.6277 11.6277 11.8364 11.8364 11.8403 11.8403 12.9208 12.9208 12.9945 12.9945 13.0736 13.0736 13.0808 13.0808 13.3720 13.3720 14.3457 14.3457 14.4649 14.4649 14.4797 14.4797 14.6859 14.6859 14.7220 14.7220 14.7366 14.7366 14.9084 14.9084 15.5761 15.5761 15.6220 15.6220 16.2375 16.2375 16.2628 16.2628 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5224 ( 6786 PWs) bands (ev): -43.6222 -43.6222 -43.5880 -43.5880 -43.5813 -43.5813 -43.5813 -43.5813 -20.3652 -20.3652 -20.3610 -20.3610 -20.3549 -20.3549 -20.3041 -20.3041 -19.7702 -19.7702 -19.7575 -19.7575 -19.7430 -19.7430 -19.7341 -19.7341 -19.6378 -19.6378 -19.6218 -19.6218 -19.5871 -19.5871 -19.4793 -19.4793 -1.8273 -1.8273 -1.7832 -1.7832 -1.7677 -1.7677 -1.7395 -1.7395 -1.7269 -1.7269 -1.7169 -1.7169 -1.7056 -1.7056 -1.6931 -1.6931 -1.6847 -1.6847 -1.6829 -1.6829 -1.6773 -1.6773 -1.6771 -1.6771 -1.3429 -1.3429 -1.3347 -1.3347 -1.3046 -1.3046 -1.2959 -1.2959 -1.2802 -1.2802 -1.2795 -1.2795 -1.2577 -1.2577 -1.2533 -1.2533 -1.2328 -1.2328 -1.2282 -1.2282 -1.2197 -1.2197 -1.2015 -1.2015 -1.1911 -1.1911 -1.1544 -1.1544 -1.1418 -1.1418 -1.1389 -1.1389 -1.1266 -1.1266 -1.1139 -1.1139 3.4934 3.4934 6.2587 6.2587 6.8262 6.8262 7.1594 7.1594 7.1629 7.1629 7.4207 7.4207 9.9520 9.9520 10.2941 10.2941 10.3193 10.3193 10.8016 10.8016 10.9461 10.9461 11.1561 11.1561 11.1721 11.1721 11.5875 11.5875 12.2592 12.2592 12.9350 12.9350 13.1819 13.1819 13.1960 13.1960 13.6915 13.6915 14.2686 14.2686 14.4803 14.4803 14.4950 14.4950 14.8305 14.8305 14.8347 14.8347 15.0439 15.0439 15.2363 15.2363 15.3169 15.3169 15.3328 15.3328 15.5412 15.5412 15.6862 15.6862 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 0.7859 0.7859 0.5661 0.5661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7835 ( 6794 PWs) bands (ev): -43.6221 -43.6221 -43.5878 -43.5878 -43.5812 -43.5812 -43.5812 -43.5812 -20.3663 -20.3663 -20.3620 -20.3620 -20.3560 -20.3560 -20.3067 -20.3067 -19.7717 -19.7717 -19.7590 -19.7590 -19.7447 -19.7447 -19.7355 -19.7355 -19.6379 -19.6379 -19.6221 -19.6221 -19.5875 -19.5875 -19.4793 -19.4793 -1.8253 -1.8253 -1.7773 -1.7773 -1.7677 -1.7677 -1.7382 -1.7382 -1.7251 -1.7251 -1.7170 -1.7170 -1.7026 -1.7026 -1.6920 -1.6920 -1.6839 -1.6839 -1.6790 -1.6790 -1.6787 -1.6787 -1.6769 -1.6769 -1.3420 -1.3420 -1.3256 -1.3256 -1.3043 -1.3043 -1.2958 -1.2958 -1.2845 -1.2845 -1.2826 -1.2826 -1.2544 -1.2544 -1.2466 -1.2466 -1.2361 -1.2361 -1.2332 -1.2332 -1.2223 -1.2223 -1.2132 -1.2132 -1.1855 -1.1855 -1.1517 -1.1517 -1.1508 -1.1508 -1.1280 -1.1280 -1.1213 -1.1213 -1.1204 -1.1204 4.1683 4.1683 5.8209 5.8209 6.8759 6.8759 7.0562 7.0562 7.5025 7.5025 7.5084 7.5084 9.7860 9.7860 10.0050 10.0050 10.0229 10.0229 10.5838 10.5838 11.1766 11.1766 11.1875 11.1875 11.2707 11.2707 11.4302 11.4302 11.8882 11.8882 12.9097 12.9097 13.0866 13.0866 13.1033 13.1033 13.8913 13.8913 14.6710 14.6710 14.6960 14.6960 14.7015 14.7015 14.7034 14.7034 14.7169 14.7169 14.8019 14.8019 14.9943 14.9943 14.9947 14.9947 15.1862 15.1862 15.1883 15.1883 15.6222 15.6222 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 0.9998 0.9998 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6783 PWs) bands (ev): -43.6197 -43.6197 -43.5970 -43.5970 -43.5818 -43.5818 -43.5763 -43.5763 -20.3685 -20.3685 -20.3612 -20.3612 -20.3370 -20.3370 -20.3002 -20.3002 -19.7701 -19.7701 -19.7539 -19.7539 -19.7330 -19.7330 -19.7188 -19.7188 -19.6548 -19.6548 -19.6331 -19.6331 -19.5570 -19.5570 -19.4906 -19.4906 -1.8190 -1.8190 -1.7980 -1.7980 -1.7691 -1.7691 -1.7472 -1.7472 -1.7373 -1.7373 -1.7209 -1.7209 -1.7142 -1.7142 -1.7077 -1.7077 -1.6991 -1.6991 -1.6913 -1.6913 -1.6785 -1.6785 -1.6692 -1.6692 -1.3494 -1.3494 -1.3315 -1.3315 -1.3174 -1.3174 -1.3009 -1.3009 -1.2860 -1.2860 -1.2814 -1.2814 -1.2605 -1.2605 -1.2485 -1.2485 -1.2315 -1.2315 -1.2148 -1.2148 -1.2062 -1.2062 -1.1862 -1.1862 -1.1807 -1.1807 -1.1721 -1.1721 -1.1478 -1.1478 -1.1404 -1.1404 -1.1171 -1.1171 -1.1068 -1.1068 2.7377 2.7377 4.7337 4.7337 6.4841 6.4841 6.6825 6.6825 7.9672 7.9672 8.2584 8.2584 9.2015 9.2015 11.0458 11.0458 11.5197 11.5197 11.6308 11.6308 11.6639 11.6639 12.0347 12.0347 12.0884 12.0884 12.2962 12.2962 12.5111 12.5111 12.5480 12.5480 12.9486 12.9486 12.9839 12.9839 13.7107 13.7107 14.1189 14.1189 14.1969 14.1969 14.3168 14.3168 14.6878 14.6878 14.8660 14.8660 14.9951 14.9951 15.2815 15.2815 15.3231 15.3231 15.4173 15.4173 15.8775 15.8775 16.5379 16.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2612 ( 6762 PWs) bands (ev): -43.6195 -43.6195 -43.5968 -43.5968 -43.5816 -43.5816 -43.5762 -43.5762 -20.3694 -20.3694 -20.3622 -20.3622 -20.3383 -20.3383 -20.3025 -20.3025 -19.7715 -19.7715 -19.7553 -19.7553 -19.7348 -19.7348 -19.7205 -19.7205 -19.6552 -19.6552 -19.6333 -19.6333 -19.5571 -19.5571 -19.4904 -19.4904 -1.8179 -1.8179 -1.7930 -1.7930 -1.7689 -1.7689 -1.7461 -1.7461 -1.7356 -1.7356 -1.7189 -1.7189 -1.7148 -1.7148 -1.7054 -1.7054 -1.6922 -1.6922 -1.6860 -1.6860 -1.6791 -1.6791 -1.6715 -1.6715 -1.3448 -1.3448 -1.3350 -1.3350 -1.3156 -1.3156 -1.3009 -1.3009 -1.2880 -1.2880 -1.2780 -1.2780 -1.2595 -1.2595 -1.2500 -1.2500 -1.2317 -1.2317 -1.2182 -1.2182 -1.2052 -1.2052 -1.1866 -1.1866 -1.1790 -1.1790 -1.1689 -1.1689 -1.1570 -1.1570 -1.1329 -1.1329 -1.1190 -1.1190 -1.1118 -1.1118 2.9959 2.9959 4.9391 4.9391 6.5869 6.5869 6.8642 6.8642 8.0297 8.0297 8.2033 8.2033 9.3997 9.3997 9.9540 9.9540 11.0386 11.0386 11.4435 11.4435 11.5156 11.5156 11.6467 11.6467 11.9149 11.9149 12.1747 12.1747 12.5610 12.5610 12.8208 12.8208 12.9874 12.9874 13.2349 13.2349 13.7971 13.7971 13.9952 13.9952 14.2112 14.2112 14.4920 14.4920 14.6581 14.6581 14.8671 14.8671 15.0697 15.0697 15.1174 15.1174 15.4919 15.4919 15.6813 15.6813 16.0109 16.0109 16.2573 16.2573 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 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5224 ( 6769 PWs) bands (ev): -43.6191 -43.6191 -43.5965 -43.5965 -43.5813 -43.5813 -43.5759 -43.5759 -20.3713 -20.3713 -20.3642 -20.3642 -20.3410 -20.3410 -20.3074 -20.3074 -19.7744 -19.7744 -19.7582 -19.7582 -19.7384 -19.7384 -19.7238 -19.7238 -19.6560 -19.6560 -19.6336 -19.6336 -19.5573 -19.5573 -19.4902 -19.4902 -1.8154 -1.8154 -1.7825 -1.7825 -1.7683 -1.7683 -1.7440 -1.7440 -1.7335 -1.7335 -1.7187 -1.7187 -1.7089 -1.7089 -1.7002 -1.7002 -1.6874 -1.6874 -1.6821 -1.6821 -1.6750 -1.6750 -1.6714 -1.6714 -1.3455 -1.3455 -1.3309 -1.3309 -1.3105 -1.3105 -1.3030 -1.3030 -1.2854 -1.2854 -1.2747 -1.2747 -1.2622 -1.2622 -1.2507 -1.2507 -1.2330 -1.2330 -1.2237 -1.2237 -1.2087 -1.2087 -1.1933 -1.1933 -1.1783 -1.1783 -1.1664 -1.1664 -1.1565 -1.1565 -1.1351 -1.1351 -1.1196 -1.1196 -1.1115 -1.1115 3.7103 3.7103 5.4538 5.4538 6.6717 6.6717 7.2440 7.2440 7.4248 7.4248 8.2446 8.2446 9.2562 9.2562 9.7682 9.7682 10.1473 10.1473 10.7834 10.7834 11.0419 11.0419 11.4724 11.4724 11.8052 11.8052 12.0803 12.0803 12.2371 12.2371 12.8251 12.8251 13.1869 13.1869 13.5772 13.5772 13.6703 13.6703 13.9999 13.9999 14.4105 14.4105 14.5916 14.5916 14.6642 14.6642 14.8942 14.8942 14.9805 14.9805 15.1011 15.1011 15.2673 15.2673 15.3829 15.3829 15.6742 15.6742 15.9272 15.9272 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 0.7171 0.7171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7835 ( 6774 PWs) bands (ev): -43.6189 -43.6189 -43.5964 -43.5964 -43.5812 -43.5812 -43.5757 -43.5757 -20.3723 -20.3723 -20.3652 -20.3652 -20.3424 -20.3424 -20.3099 -20.3099 -19.7758 -19.7758 -19.7597 -19.7597 -19.7402 -19.7402 -19.7255 -19.7255 -19.6564 -19.6564 -19.6338 -19.6338 -19.5574 -19.5574 -19.4902 -19.4902 -1.8142 -1.8142 -1.7769 -1.7769 -1.7680 -1.7680 -1.7432 -1.7432 -1.7326 -1.7326 -1.7177 -1.7177 -1.7071 -1.7071 -1.6972 -1.6972 -1.6901 -1.6901 -1.6791 -1.6791 -1.6719 -1.6719 -1.6691 -1.6691 -1.3466 -1.3466 -1.3289 -1.3289 -1.3086 -1.3086 -1.3001 -1.3001 -1.2833 -1.2833 -1.2740 -1.2740 -1.2658 -1.2658 -1.2514 -1.2514 -1.2345 -1.2345 -1.2253 -1.2253 -1.2109 -1.2109 -1.1990 -1.1990 -1.1799 -1.1799 -1.1642 -1.1642 -1.1564 -1.1564 -1.1353 -1.1353 -1.1189 -1.1189 -1.1087 -1.1087 4.3601 4.3601 5.9075 5.9075 5.9813 5.9813 7.0873 7.0873 7.5688 7.5688 8.4837 8.4837 8.9128 8.9128 9.8362 9.8362 10.1050 10.1050 10.5589 10.5589 10.5958 10.5958 11.3255 11.3255 11.8155 11.8155 11.8582 11.8582 12.4159 12.4159 12.6648 12.6648 13.1026 13.1026 13.5766 13.5766 13.9812 13.9812 14.4283 14.4283 14.4896 14.4896 14.5808 14.5808 14.7094 14.7094 14.7983 14.7983 14.8225 14.8225 14.8472 14.8472 15.0970 15.0970 15.2168 15.2168 15.3025 15.3025 15.7901 15.7902 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 6804 PWs) bands (ev): -43.6139 -43.6139 -43.6055 -43.6055 -43.5818 -43.5818 -43.5735 -43.5735 -20.3722 -20.3722 -20.3622 -20.3622 -20.3240 -20.3240 -20.3073 -20.3073 -19.7750 -19.7750 -19.7520 -19.7520 -19.7202 -19.7202 -19.7170 -19.7170 -19.6723 -19.6723 -19.6379 -19.6379 -19.5225 -19.5225 -19.5164 -19.5164 -1.8006 -1.8006 -1.7982 -1.7982 -1.7730 -1.7730 -1.7468 -1.7468 -1.7433 -1.7433 -1.7304 -1.7304 -1.7246 -1.7246 -1.7102 -1.7102 -1.7019 -1.7019 -1.6844 -1.6844 -1.6786 -1.6786 -1.6714 -1.6714 -1.3365 -1.3365 -1.3317 -1.3317 -1.3226 -1.3226 -1.3052 -1.3052 -1.2991 -1.2991 -1.2871 -1.2871 -1.2476 -1.2476 -1.2453 -1.2453 -1.2360 -1.2360 -1.2121 -1.2121 -1.2014 -1.2014 -1.1989 -1.1989 -1.1615 -1.1615 -1.1568 -1.1568 -1.1452 -1.1452 -1.1331 -1.1331 -1.1243 -1.1243 -1.1200 -1.1200 3.2549 3.2549 3.7667 3.7667 6.9358 6.9358 7.0890 7.0890 7.3304 7.3304 7.8024 7.8024 10.5329 10.5329 10.7318 10.7318 11.4489 11.4489 11.6116 11.6116 11.7978 11.7978 12.1941 12.1941 12.2065 12.2065 12.2377 12.2377 12.3808 12.3808 12.5332 12.5332 12.6273 12.6273 13.3797 13.3797 13.5749 13.5749 13.8528 13.8528 14.4279 14.4279 14.5378 14.5378 14.7485 14.7485 14.8564 14.8564 14.9494 14.9494 15.2478 15.2478 15.4279 15.4279 16.0022 16.0022 16.1592 16.1592 16.3171 16.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2612 ( 6774 PWs) bands (ev): -43.6138 -43.6138 -43.6054 -43.6054 -43.5816 -43.5816 -43.5734 -43.5734 -20.3731 -20.3731 -20.3631 -20.3631 -20.3257 -20.3257 -20.3093 -20.3093 -19.7762 -19.7762 -19.7534 -19.7534 -19.7222 -19.7222 -19.7187 -19.7187 -19.6729 -19.6729 -19.6378 -19.6378 -19.5224 -19.5224 -19.5162 -19.5162 -1.8022 -1.8022 -1.7915 -1.7915 -1.7718 -1.7718 -1.7474 -1.7474 -1.7411 -1.7411 -1.7302 -1.7302 -1.7197 -1.7197 -1.7092 -1.7092 -1.6928 -1.6928 -1.6818 -1.6818 -1.6763 -1.6763 -1.6751 -1.6751 -1.3379 -1.3379 -1.3297 -1.3297 -1.3229 -1.3229 -1.3063 -1.3063 -1.2968 -1.2968 -1.2834 -1.2834 -1.2541 -1.2541 -1.2432 -1.2432 -1.2378 -1.2378 -1.2133 -1.2133 -1.2046 -1.2046 -1.1883 -1.1883 -1.1688 -1.1688 -1.1605 -1.1605 -1.1440 -1.1440 -1.1337 -1.1337 -1.1243 -1.1243 -1.1204 -1.1204 3.5040 3.5040 3.9963 3.9963 7.0130 7.0130 7.1611 7.1611 7.5032 7.5032 7.9528 7.9528 9.7819 9.7819 10.4390 10.4390 11.0015 11.0015 11.1452 11.1452 11.5250 11.5250 11.8099 11.8099 12.0594 12.0594 12.2697 12.2697 12.4312 12.4312 12.8532 12.8532 12.9326 12.9326 13.5684 13.5684 13.5848 13.5848 13.9686 13.9686 14.2695 14.2695 14.4590 14.4590 14.7274 14.7274 14.9583 14.9583 15.2645 15.2645 15.3088 15.3088 15.5322 15.5322 15.5457 15.5457 15.9914 15.9914 16.3351 16.3351 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 = 0.0000-0.5000 0.5224 ( 6760 PWs) bands (ev): -43.6134 -43.6134 -43.6050 -43.6050 -43.5813 -43.5813 -43.5731 -43.5731 -20.3750 -20.3750 -20.3649 -20.3649 -20.3291 -20.3291 -20.3134 -20.3134 -19.7789 -19.7789 -19.7564 -19.7564 -19.7264 -19.7264 -19.7219 -19.7219 -19.6739 -19.6739 -19.6378 -19.6378 -19.5223 -19.5223 -19.5158 -19.5158 -1.8025 -1.8025 -1.7810 -1.7810 -1.7694 -1.7694 -1.7477 -1.7477 -1.7374 -1.7374 -1.7284 -1.7284 -1.7124 -1.7124 -1.7035 -1.7035 -1.6892 -1.6892 -1.6794 -1.6794 -1.6740 -1.6740 -1.6674 -1.6674 -1.3469 -1.3469 -1.3286 -1.3286 -1.3150 -1.3150 -1.3070 -1.3070 -1.2881 -1.2881 -1.2790 -1.2790 -1.2619 -1.2619 -1.2532 -1.2532 -1.2319 -1.2319 -1.2154 -1.2154 -1.2091 -1.2091 -1.1857 -1.1857 -1.1706 -1.1706 -1.1599 -1.1599 -1.1554 -1.1554 -1.1383 -1.1383 -1.1277 -1.1277 -1.1076 -1.1076 4.2074 4.2074 4.5725 4.5725 6.9089 6.9089 7.2461 7.2461 7.7725 7.7725 8.0545 8.0545 9.1386 9.1386 9.1466 9.1466 10.8561 10.8561 11.0646 11.0646 11.0848 11.0848 11.3321 11.3321 11.7453 11.7453 11.8658 11.8658 12.4458 12.4458 13.2521 13.2521 13.3156 13.3156 13.7021 13.7021 13.8295 13.8295 13.9244 13.9244 14.0955 14.0955 14.5194 14.5194 14.6251 14.6251 14.8883 14.8883 15.0236 15.0236 15.1354 15.1354 15.1601 15.1601 15.4381 15.4381 15.6941 15.6941 15.9236 15.9236 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 0.0206 0.0206 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 0.0000 0.0000 k = 0.0000-0.5000-0.7835 ( 6744 PWs) bands (ev): -43.6132 -43.6132 -43.6049 -43.6049 -43.5812 -43.5812 -43.5730 -43.5730 -20.3760 -20.3760 -20.3659 -20.3659 -20.3309 -20.3309 -20.3156 -20.3156 -19.7802 -19.7802 -19.7579 -19.7579 -19.7284 -19.7284 -19.7236 -19.7236 -19.6743 -19.6743 -19.6377 -19.6377 -19.5221 -19.5221 -19.5156 -19.5156 -1.8025 -1.8025 -1.7762 -1.7762 -1.7679 -1.7679 -1.7480 -1.7480 -1.7352 -1.7352 -1.7268 -1.7268 -1.7113 -1.7113 -1.6983 -1.6983 -1.6927 -1.6927 -1.6751 -1.6751 -1.6720 -1.6720 -1.6629 -1.6629 -1.3506 -1.3506 -1.3309 -1.3309 -1.3123 -1.3123 -1.3013 -1.3013 -1.2806 -1.2806 -1.2798 -1.2798 -1.2700 -1.2700 -1.2543 -1.2543 -1.2289 -1.2289 -1.2158 -1.2158 -1.2122 -1.2122 -1.1935 -1.1935 -1.1695 -1.1695 -1.1637 -1.1637 -1.1521 -1.1521 -1.1383 -1.1383 -1.1296 -1.1296 -1.1024 -1.1024 4.9104 4.9104 4.9734 4.9734 6.1845 6.1845 7.2861 7.2861 7.6245 7.6245 8.3735 8.3735 8.5673 8.5673 9.5728 9.5728 10.2280 10.2280 10.9901 10.9901 11.1051 11.1051 11.1396 11.1396 11.4473 11.4473 11.6233 11.6233 12.5940 12.5940 13.4320 13.4320 13.5981 13.5981 13.6445 13.6445 13.8486 13.8486 14.1439 14.1439 14.2451 14.2451 14.4886 14.4886 14.6787 14.6787 14.7782 14.7782 14.8208 14.8208 14.8776 14.8776 15.2601 15.2601 15.2654 15.2654 15.4698 15.4698 15.4836 15.4836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 6771 PWs) bands (ev): -43.6167 -43.6167 -43.5995 -43.5995 -43.5871 -43.5871 -43.5715 -43.5715 -20.3757 -20.3757 -20.3513 -20.3513 -20.3342 -20.3342 -20.3043 -20.3043 -19.7680 -19.7680 -19.7536 -19.7536 -19.7345 -19.7345 -19.7109 -19.7109 -19.6762 -19.6762 -19.6242 -19.6242 -19.5477 -19.5477 -19.4975 -19.4975 -1.8103 -1.8103 -1.7976 -1.7976 -1.7718 -1.7718 -1.7567 -1.7567 -1.7405 -1.7405 -1.7300 -1.7300 -1.7143 -1.7143 -1.7115 -1.7115 -1.6945 -1.6945 -1.6858 -1.6858 -1.6764 -1.6764 -1.6664 -1.6664 -1.3553 -1.3553 -1.3339 -1.3339 -1.3123 -1.3123 -1.3033 -1.3033 -1.2897 -1.2897 -1.2767 -1.2767 -1.2668 -1.2668 -1.2383 -1.2383 -1.2297 -1.2297 -1.2187 -1.2187 -1.2040 -1.2040 -1.1988 -1.1988 -1.1814 -1.1814 -1.1632 -1.1632 -1.1520 -1.1520 -1.1301 -1.1301 -1.1151 -1.1151 -1.1006 -1.1006 2.9726 2.9726 4.8208 4.8208 5.1670 5.1670 6.8673 6.8673 8.2406 8.2406 8.6833 8.6833 10.2082 10.2082 10.5557 10.5557 11.3840 11.3840 11.8016 11.8016 11.8923 11.8923 11.9562 11.9562 12.0987 12.0987 12.3077 12.3077 12.4237 12.4237 12.4828 12.4828 12.8932 12.8932 13.1886 13.1886 13.2470 13.2470 14.1402 14.1402 14.4345 14.4345 14.4479 14.4479 14.5926 14.5926 14.9264 14.9264 15.0982 15.0982 15.1757 15.1757 15.5737 15.5737 15.5816 15.5816 15.9382 15.9382 16.5956 16.5957 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 0.6908 0.6908 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2612 ( 6769 PWs) bands (ev): -43.6165 -43.6165 -43.5994 -43.5994 -43.5869 -43.5869 -43.5713 -43.5713 -20.3766 -20.3766 -20.3524 -20.3524 -20.3355 -20.3355 -20.3065 -20.3065 -19.7694 -19.7694 -19.7551 -19.7551 -19.7364 -19.7364 -19.7126 -19.7126 -19.6769 -19.6769 -19.6241 -19.6241 -19.5477 -19.5477 -19.4975 -19.4975 -1.8095 -1.8095 -1.7924 -1.7924 -1.7710 -1.7710 -1.7534 -1.7534 -1.7400 -1.7400 -1.7273 -1.7273 -1.7133 -1.7133 -1.7067 -1.7067 -1.6917 -1.6917 -1.6833 -1.6833 -1.6762 -1.6762 -1.6690 -1.6690 -1.3521 -1.3521 -1.3294 -1.3294 -1.3184 -1.3184 -1.3030 -1.3030 -1.2924 -1.2924 -1.2754 -1.2754 -1.2647 -1.2647 -1.2391 -1.2391 -1.2296 -1.2296 -1.2195 -1.2195 -1.2064 -1.2064 -1.1957 -1.1957 -1.1884 -1.1884 -1.1597 -1.1597 -1.1482 -1.1482 -1.1297 -1.1297 -1.1220 -1.1220 -1.1014 -1.1014 3.2263 3.2263 5.0203 5.0203 5.3660 5.3660 6.9719 6.9719 8.2624 8.2624 8.6911 8.6911 9.8156 9.8156 10.5345 10.5345 10.8057 10.8057 11.0792 11.0792 11.4117 11.4117 11.6611 11.6611 11.9966 11.9966 12.3983 12.3983 12.4984 12.4984 12.6826 12.6826 12.9352 12.9352 13.3113 13.3113 13.9126 13.9126 13.9885 13.9885 14.2002 14.2002 14.6321 14.6321 14.7324 14.7324 14.8217 14.8217 15.1662 15.1662 15.2137 15.2137 15.3157 15.3157 15.6184 15.6184 15.9381 15.9381 16.1707 16.1707 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.5224 ( 6775 PWs) bands (ev): -43.6161 -43.6161 -43.5991 -43.5991 -43.5866 -43.5866 -43.5711 -43.5711 -20.3786 -20.3786 -20.3546 -20.3546 -20.3383 -20.3383 -20.3110 -20.3110 -19.7723 -19.7723 -19.7580 -19.7580 -19.7401 -19.7401 -19.7161 -19.7161 -19.6781 -19.6781 -19.6239 -19.6239 -19.5478 -19.5478 -19.4972 -19.4972 -1.8079 -1.8079 -1.7814 -1.7814 -1.7690 -1.7690 -1.7488 -1.7488 -1.7394 -1.7394 -1.7207 -1.7207 -1.7100 -1.7100 -1.7022 -1.7022 -1.6861 -1.6861 -1.6803 -1.6803 -1.6764 -1.6764 -1.6682 -1.6682 -1.3472 -1.3472 -1.3301 -1.3301 -1.3137 -1.3137 -1.3068 -1.3068 -1.2934 -1.2934 -1.2728 -1.2728 -1.2629 -1.2629 -1.2416 -1.2416 -1.2317 -1.2317 -1.2233 -1.2233 -1.2127 -1.2127 -1.1992 -1.1992 -1.1889 -1.1889 -1.1581 -1.1581 -1.1428 -1.1428 -1.1355 -1.1355 -1.1205 -1.1205 -1.1032 -1.1032 3.9258 3.9258 5.5246 5.5246 5.8436 5.8436 7.0647 7.0647 7.4619 7.4619 8.8442 8.8442 9.5066 9.5066 9.7472 9.7472 10.2673 10.2673 10.9426 10.9426 11.0830 11.0830 11.2893 11.2893 11.4507 11.4507 12.1986 12.1986 12.5817 12.5817 12.7123 12.7123 13.2625 13.2625 13.5808 13.5808 13.7928 13.7928 14.0983 14.0983 14.4347 14.4347 14.5922 14.5922 14.6396 14.6396 14.7674 14.7674 14.8293 14.8293 15.1042 15.1042 15.3108 15.3108 15.4779 15.4779 15.5287 15.5287 15.8293 15.8293 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 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.7835 ( 6768 PWs) bands (ev): -43.6159 -43.6159 -43.5989 -43.5989 -43.5865 -43.5865 -43.5709 -43.5709 -20.3795 -20.3795 -20.3558 -20.3558 -20.3397 -20.3397 -20.3133 -20.3133 -19.7737 -19.7737 -19.7594 -19.7594 -19.7420 -19.7420 -19.7179 -19.7179 -19.6786 -19.6786 -19.6237 -19.6237 -19.5478 -19.5478 -19.4971 -19.4971 -1.8070 -1.8070 -1.7754 -1.7754 -1.7680 -1.7680 -1.7471 -1.7471 -1.7391 -1.7391 -1.7173 -1.7173 -1.7080 -1.7080 -1.7016 -1.7016 -1.6871 -1.6871 -1.6799 -1.6799 -1.6730 -1.6730 -1.6653 -1.6653 -1.3453 -1.3453 -1.3326 -1.3326 -1.3103 -1.3103 -1.3054 -1.3054 -1.2935 -1.2935 -1.2709 -1.2709 -1.2622 -1.2622 -1.2433 -1.2433 -1.2366 -1.2366 -1.2274 -1.2274 -1.2132 -1.2132 -1.2024 -1.2024 -1.1867 -1.1867 -1.1603 -1.1603 -1.1446 -1.1446 -1.1307 -1.1307 -1.1189 -1.1189 -1.1038 -1.1038 4.5532 4.5532 6.0438 6.0438 6.1243 6.1243 6.1485 6.1485 7.4220 7.4220 8.9432 8.9432 9.1710 9.1710 9.4648 9.4648 10.1286 10.1286 10.7678 10.7678 10.9799 10.9799 11.2549 11.2549 11.5633 11.5633 11.8967 11.8967 12.5774 12.5774 12.7738 12.7738 12.9611 12.9611 13.9282 13.9282 14.1313 14.1313 14.2113 14.2113 14.2760 14.2760 14.4445 14.4445 14.6490 14.6490 14.7780 14.7780 14.8259 14.8259 14.9825 14.9825 15.0693 15.0693 15.2420 15.2420 15.3651 15.3651 15.5287 15.5287 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 = 0.2500-0.5000 0.0000 ( 6778 PWs) bands (ev): -43.6109 -43.6109 -43.6055 -43.6055 -43.5894 -43.5894 -43.5690 -43.5690 -20.3788 -20.3788 -20.3480 -20.3480 -20.3252 -20.3252 -20.3121 -20.3121 -19.7682 -19.7682 -19.7490 -19.7490 -19.7317 -19.7317 -19.7104 -19.7104 -19.6912 -19.6912 -19.6204 -19.6204 -19.5362 -19.5362 -19.5074 -19.5074 -1.8036 -1.8036 -1.7949 -1.7949 -1.7748 -1.7748 -1.7604 -1.7604 -1.7466 -1.7466 -1.7331 -1.7331 -1.7187 -1.7187 -1.7158 -1.7158 -1.6934 -1.6934 -1.6791 -1.6791 -1.6744 -1.6744 -1.6666 -1.6666 -1.3581 -1.3581 -1.3375 -1.3375 -1.3115 -1.3115 -1.3006 -1.3006 -1.2895 -1.2895 -1.2812 -1.2812 -1.2600 -1.2600 -1.2498 -1.2498 -1.2282 -1.2282 -1.2149 -1.2149 -1.2021 -1.2021 -1.1913 -1.1913 -1.1838 -1.1838 -1.1628 -1.1628 -1.1457 -1.1457 -1.1395 -1.1395 -1.1222 -1.1222 -1.0822 -1.0822 3.4728 3.4728 4.0149 4.0149 5.5357 5.5357 5.9423 5.9423 8.7584 8.7584 9.1957 9.1957 10.7209 10.7209 10.9895 10.9895 11.3121 11.3121 11.6227 11.6227 11.7569 11.7569 11.9716 11.9716 12.0816 12.0816 12.2097 12.2097 12.2893 12.2893 12.4091 12.4091 12.6547 12.6547 13.0399 13.0399 13.7005 13.7005 13.8532 13.8532 14.5956 14.5956 14.7131 14.7131 14.8373 14.8373 14.8629 14.8629 14.9693 14.9693 15.1632 15.1632 15.5289 15.5289 15.8879 15.8879 16.0435 16.0435 16.3424 16.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2612 ( 6774 PWs) bands (ev): -43.6107 -43.6107 -43.6053 -43.6053 -43.5892 -43.5892 -43.5688 -43.5688 -20.3798 -20.3798 -20.3491 -20.3491 -20.3269 -20.3269 -20.3140 -20.3140 -19.7697 -19.7697 -19.7504 -19.7504 -19.7336 -19.7336 -19.7122 -19.7122 -19.6919 -19.6919 -19.6202 -19.6202 -19.5361 -19.5361 -19.5073 -19.5073 -1.8019 -1.8019 -1.7905 -1.7905 -1.7732 -1.7732 -1.7550 -1.7550 -1.7451 -1.7451 -1.7331 -1.7331 -1.7173 -1.7173 -1.7105 -1.7105 -1.6911 -1.6911 -1.6783 -1.6783 -1.6741 -1.6741 -1.6685 -1.6685 -1.3555 -1.3555 -1.3306 -1.3306 -1.3148 -1.3148 -1.3071 -1.3071 -1.2945 -1.2945 -1.2770 -1.2770 -1.2577 -1.2577 -1.2507 -1.2507 -1.2266 -1.2266 -1.2158 -1.2158 -1.2052 -1.2052 -1.1974 -1.1974 -1.1785 -1.1785 -1.1614 -1.1614 -1.1477 -1.1477 -1.1348 -1.1348 -1.1284 -1.1284 -1.0835 -1.0835 3.7189 3.7189 4.2364 4.2364 5.7310 5.7310 6.0862 6.0862 8.6754 8.6754 9.1434 9.1434 10.2071 10.2071 10.5715 10.5715 11.0644 11.0644 11.1938 11.1938 11.4693 11.4693 11.5233 11.5233 11.9405 11.9405 12.0621 12.0621 12.5674 12.5674 12.6837 12.6837 12.8302 12.8302 13.2831 13.2831 13.8904 13.8904 14.0838 14.0838 14.4480 14.4480 14.5312 14.5312 14.8359 14.8359 15.0044 15.0044 15.0900 15.0900 15.2261 15.2261 15.3247 15.3247 15.6654 15.6654 15.8505 15.8505 15.9657 15.9657 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.5224 ( 6760 PWs) bands (ev): -43.6104 -43.6104 -43.6050 -43.6050 -43.5889 -43.5889 -43.5685 -43.5685 -20.3818 -20.3818 -20.3513 -20.3513 -20.3302 -20.3302 -20.3178 -20.3178 -19.7725 -19.7725 -19.7534 -19.7534 -19.7373 -19.7373 -19.7158 -19.7158 -19.6932 -19.6932 -19.6196 -19.6196 -19.5359 -19.5359 -19.5072 -19.5072 -1.8000 -1.8000 -1.7801 -1.7801 -1.7697 -1.7697 -1.7493 -1.7493 -1.7387 -1.7387 -1.7330 -1.7330 -1.7138 -1.7138 -1.7030 -1.7030 -1.6854 -1.6854 -1.6808 -1.6808 -1.6721 -1.6721 -1.6671 -1.6671 -1.3498 -1.3498 -1.3254 -1.3254 -1.3187 -1.3187 -1.3115 -1.3115 -1.2965 -1.2965 -1.2764 -1.2764 -1.2564 -1.2564 -1.2500 -1.2500 -1.2283 -1.2283 -1.2191 -1.2191 -1.2118 -1.2118 -1.2022 -1.2022 -1.1747 -1.1747 -1.1578 -1.1578 -1.1526 -1.1526 -1.1396 -1.1396 -1.1220 -1.1220 -1.0860 -1.0860 4.4146 4.4146 4.7852 4.7852 6.1958 6.1958 6.4091 6.4091 7.5084 7.5084 9.2240 9.2240 9.4307 9.4307 10.1229 10.1229 10.3474 10.3474 10.8867 10.8867 11.1625 11.1625 11.2303 11.2303 11.7219 11.7219 12.2417 12.2417 12.4265 12.4265 12.8364 12.8364 13.1739 13.1739 13.5550 13.5550 13.8598 13.8598 14.2221 14.2221 14.2884 14.2884 14.4677 14.4677 14.6189 14.6189 14.6561 14.6561 14.9674 14.9674 15.1134 15.1134 15.2499 15.2499 15.4058 15.4058 15.5994 15.5994 15.7609 15.7609 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 0.8682 0.8682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7835 ( 6768 PWs) bands (ev): -43.6102 -43.6102 -43.6048 -43.6048 -43.5888 -43.5888 -43.5684 -43.5684 -20.3828 -20.3828 -20.3525 -20.3525 -20.3319 -20.3319 -20.3198 -20.3198 -19.7740 -19.7740 -19.7550 -19.7550 -19.7392 -19.7392 -19.7176 -19.7176 -19.6938 -19.6938 -19.6193 -19.6193 -19.5358 -19.5358 -19.5071 -19.5071 -1.7994 -1.7994 -1.7744 -1.7744 -1.7680 -1.7680 -1.7482 -1.7482 -1.7357 -1.7357 -1.7315 -1.7315 -1.7117 -1.7117 -1.7013 -1.7013 -1.6875 -1.6875 -1.6753 -1.6753 -1.6725 -1.6725 -1.6649 -1.6649 -1.3465 -1.3465 -1.3302 -1.3302 -1.3198 -1.3198 -1.3078 -1.3078 -1.2932 -1.2932 -1.2784 -1.2784 -1.2569 -1.2569 -1.2488 -1.2488 -1.2330 -1.2330 -1.2217 -1.2217 -1.2138 -1.2138 -1.2028 -1.2028 -1.1775 -1.1775 -1.1564 -1.1564 -1.1498 -1.1498 -1.1421 -1.1421 -1.1181 -1.1181 -1.0872 -1.0872 5.1138 5.1138 5.1566 5.1566 6.3001 6.3001 6.5990 6.5990 6.6990 6.6990 8.6250 8.6250 9.5619 9.5619 9.7485 9.7485 10.4804 10.4804 10.5799 10.5799 10.9965 10.9965 11.0789 11.0789 11.8837 11.8837 12.0265 12.0265 12.6431 12.6431 12.9745 12.9745 13.0122 13.0122 13.5227 13.5227 13.8048 13.8048 14.1475 14.1475 14.2768 14.2768 14.5827 14.5827 14.6326 14.6326 14.7693 14.7693 14.7814 14.7814 14.8515 14.8515 15.1567 15.1567 15.2121 15.2121 15.4602 15.4602 15.7411 15.7411 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 =-0.5000-0.5000 0.0000 ( 6792 PWs) bands (ev): -43.6055 -43.6055 -43.6055 -43.6055 -43.5974 -43.5974 -43.5664 -43.5664 -20.3815 -20.3815 -20.3317 -20.3317 -20.3272 -20.3272 -20.3224 -20.3224 -19.7585 -19.7585 -19.7397 -19.7397 -19.7378 -19.7378 -19.7283 -19.7283 -19.6952 -19.6952 -19.6056 -19.6056 -19.5481 -19.5481 -19.5030 -19.5030 -1.8049 -1.8049 -1.7940 -1.7940 -1.7767 -1.7767 -1.7696 -1.7696 -1.7406 -1.7406 -1.7286 -1.7286 -1.7270 -1.7270 -1.7243 -1.7243 -1.6887 -1.6887 -1.6777 -1.6777 -1.6697 -1.6697 -1.6604 -1.6604 -1.3686 -1.3686 -1.3385 -1.3385 -1.3160 -1.3160 -1.3013 -1.3013 -1.2720 -1.2720 -1.2696 -1.2696 -1.2667 -1.2667 -1.2625 -1.2625 -1.2235 -1.2235 -1.2142 -1.2142 -1.2027 -1.2027 -1.1987 -1.1987 -1.1718 -1.1718 -1.1704 -1.1704 -1.1525 -1.1525 -1.1499 -1.1499 -1.1226 -1.1226 -1.0558 -1.0558 3.8812 3.8812 4.6834 4.6834 4.6841 4.6841 4.8254 4.8254 9.7331 9.7331 10.1325 10.1325 10.9554 10.9554 10.9857 10.9857 11.2469 11.2469 11.8084 11.8084 11.9058 11.9058 11.9652 11.9652 11.9803 11.9803 12.0867 12.0867 12.0901 12.0901 12.2386 12.2386 12.5186 12.5186 12.5261 12.5261 13.8906 13.8906 13.8955 13.8955 14.6745 14.6745 14.7347 14.7347 14.8650 14.8650 14.8947 14.8947 14.8990 14.8990 15.0250 15.0250 15.4323 15.4323 16.0413 16.0413 16.0442 16.0442 16.3354 16.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2612 ( 6708 PWs) bands (ev): -43.6053 -43.6053 -43.6053 -43.6053 -43.5973 -43.5973 -43.5663 -43.5663 -20.3825 -20.3825 -20.3331 -20.3331 -20.3285 -20.3285 -20.3238 -20.3238 -19.7601 -19.7601 -19.7401 -19.7401 -19.7401 -19.7401 -19.7297 -19.7297 -19.6963 -19.6963 -19.6049 -19.6049 -19.5480 -19.5480 -19.5027 -19.5027 -1.8004 -1.8004 -1.7899 -1.7899 -1.7738 -1.7738 -1.7628 -1.7628 -1.7396 -1.7396 -1.7316 -1.7316 -1.7265 -1.7265 -1.7149 -1.7149 -1.6885 -1.6885 -1.6768 -1.6768 -1.6702 -1.6702 -1.6623 -1.6623 -1.3637 -1.3637 -1.3311 -1.3311 -1.3184 -1.3184 -1.3073 -1.3073 -1.2846 -1.2846 -1.2754 -1.2754 -1.2603 -1.2603 -1.2521 -1.2521 -1.2244 -1.2244 -1.2148 -1.2148 -1.2095 -1.2095 -1.1959 -1.1959 -1.1691 -1.1691 -1.1642 -1.1642 -1.1544 -1.1544 -1.1521 -1.1521 -1.1266 -1.1266 -1.0567 -1.0567 4.1221 4.1221 4.9016 4.9016 4.9020 4.9020 4.9944 4.9944 9.1967 9.1967 9.9211 9.9211 10.7079 10.7079 10.7179 10.7179 11.2569 11.2569 11.4113 11.4113 11.4358 11.4358 11.4576 11.4576 11.8310 11.8310 11.8695 11.8695 12.1106 12.1106 12.6173 12.6173 12.9307 12.9307 12.9364 12.9364 14.2005 14.2005 14.2201 14.2201 14.2234 14.2234 14.4842 14.4842 15.0094 15.0094 15.0117 15.0117 15.0929 15.0929 15.1303 15.1303 15.4139 15.4139 15.4970 15.4970 15.7359 15.7360 15.8040 15.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5224 ( 6748 PWs) bands (ev): -43.6050 -43.6050 -43.6050 -43.6050 -43.5970 -43.5970 -43.5660 -43.5660 -20.3846 -20.3846 -20.3363 -20.3363 -20.3314 -20.3314 -20.3272 -20.3272 -19.7637 -19.7637 -19.7449 -19.7449 -19.7412 -19.7412 -19.7332 -19.7332 -19.6986 -19.6986 -19.6040 -19.6040 -19.5481 -19.5481 -19.5028 -19.5028 -1.7951 -1.7951 -1.7799 -1.7799 -1.7698 -1.7698 -1.7484 -1.7484 -1.7384 -1.7384 -1.7336 -1.7336 -1.7266 -1.7266 -1.7040 -1.7040 -1.6834 -1.6834 -1.6755 -1.6755 -1.6718 -1.6718 -1.6677 -1.6677 -1.3522 -1.3522 -1.3257 -1.3257 -1.3230 -1.3230 -1.3070 -1.3070 -1.3025 -1.3025 -1.2817 -1.2817 -1.2526 -1.2526 -1.2434 -1.2434 -1.2266 -1.2266 -1.2223 -1.2223 -1.2192 -1.2192 -1.1922 -1.1922 -1.1735 -1.1735 -1.1571 -1.1571 -1.1558 -1.1558 -1.1485 -1.1485 -1.1315 -1.1315 -1.0594 -1.0594 4.8215 4.8215 5.3873 5.3873 5.4407 5.4407 5.4410 5.4410 7.6072 7.6072 9.6741 9.6741 9.6824 9.6824 10.2417 10.2417 10.5253 10.5253 11.1311 11.1311 11.1853 11.1853 11.7357 11.7357 11.9174 11.9174 11.9211 11.9211 12.3868 12.3868 12.7918 12.7918 12.9912 12.9912 12.9917 12.9917 13.3879 13.3879 14.0835 14.0835 14.5878 14.5878 14.6483 14.6483 14.6483 14.6483 14.7827 14.7827 14.7985 14.7985 15.0325 15.0325 15.2810 15.2810 15.4677 15.4677 15.8168 15.8168 15.9282 15.9303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7835 ( 6744 PWs) bands (ev): -43.6048 -43.6048 -43.6048 -43.6048 -43.5968 -43.5968 -43.5658 -43.5658 -20.3857 -20.3857 -20.3378 -20.3378 -20.3328 -20.3328 -20.3288 -20.3288 -19.7654 -19.7654 -19.7472 -19.7472 -19.7417 -19.7417 -19.7349 -19.7349 -19.6996 -19.6996 -19.6036 -19.6036 -19.5480 -19.5480 -19.5029 -19.5029 -1.7936 -1.7936 -1.7736 -1.7736 -1.7681 -1.7681 -1.7410 -1.7410 -1.7381 -1.7381 -1.7338 -1.7338 -1.7269 -1.7269 -1.7013 -1.7013 -1.6756 -1.6756 -1.6739 -1.6739 -1.6738 -1.6738 -1.6725 -1.6725 -1.3414 -1.3414 -1.3331 -1.3331 -1.3246 -1.3246 -1.3110 -1.3110 -1.2932 -1.2932 -1.2904 -1.2904 -1.2484 -1.2484 -1.2386 -1.2386 -1.2311 -1.2311 -1.2263 -1.2263 -1.2253 -1.2253 -1.1920 -1.1920 -1.1795 -1.1795 -1.1560 -1.1560 -1.1446 -1.1446 -1.1438 -1.1438 -1.1393 -1.1393 -1.0606 -1.0606 5.6254 5.6254 5.6464 5.6464 5.8063 5.8063 5.8066 5.8066 6.4368 6.4368 9.0816 9.0816 9.0918 9.0918 9.8188 9.8188 10.8877 10.8877 10.9564 10.9564 10.9925 10.9925 12.0694 12.0694 12.3860 12.3860 12.4043 12.4043 12.4142 12.4142 12.5067 12.5067 12.5854 12.5854 12.7198 12.7198 12.7335 12.7335 14.3263 14.3263 14.3292 14.3292 14.4522 14.4522 14.7926 14.7926 14.8165 14.8165 14.8589 14.8589 14.8710 14.8710 15.1215 15.1215 15.2968 15.2968 15.8942 15.8942 16.3394 16.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1996 ev ! total energy = -1505.34897628 Ry Harris-Foulkes estimate = -1505.34897613 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -636.60769287 Ry hartree contribution = 432.10011981 Ry xc contribution = -335.78085635 Ry ewald contribution = -965.06020623 Ry smearing contrib. (-TS) = -0.00034064 Ry convergence has been achieved in 11 iterations Writing output data file Ti2Ga3.save init_run : 17.21s CPU 27.85s WALL ( 1 calls) electrons : 507.02s CPU 518.69s WALL ( 1 calls) Called by init_run: wfcinit : 11.96s CPU 13.43s WALL ( 1 calls) potinit : 0.56s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 429.48s CPU 438.61s WALL ( 12 calls) sum_band : 61.45s CPU 62.15s WALL ( 12 calls) v_of_rho : 0.51s CPU 1.43s WALL ( 12 calls) v_h : 0.07s CPU 0.07s WALL ( 12 calls) v_xc : 0.42s CPU 1.01s WALL ( 12 calls) newd : 16.69s CPU 16.84s WALL ( 12 calls) mix_rho : 0.34s CPU 1.41s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.58s WALL ( 600 calls) cegterg : 418.08s CPU 426.97s WALL ( 288 calls) Called by sum_band: sum_band:bec : 8.48s CPU 8.60s WALL ( 288 calls) addusdens : 6.76s CPU 6.77s WALL ( 12 calls) Called by *egterg: h_psi : 164.00s CPU 166.49s WALL ( 1169 calls) s_psi : 32.11s CPU 32.24s WALL ( 1169 calls) g_psi : 0.26s CPU 0.24s WALL ( 857 calls) cdiaghg : 158.27s CPU 158.56s WALL ( 1121 calls) cegterg:over : 30.44s CPU 30.43s WALL ( 857 calls) cegterg:upda : 8.34s CPU 8.38s WALL ( 857 calls) cegterg:last : 5.23s CPU 5.24s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 108.67s CPU 109.69s WALL ( 1169 calls) h_psi:vnl : 54.98s CPU 56.39s WALL ( 1169 calls) add_vuspsi : 23.71s CPU 24.49s WALL ( 1169 calls) General routines calbec : 44.33s CPU 44.96s WALL ( 1457 calls) fft : 1.22s CPU 2.01s WALL ( 366 calls) ffts : 0.10s CPU 0.10s WALL ( 96 calls) fftw : 116.13s CPU 117.37s WALL ( 499692 calls) interpolate : 0.31s CPU 0.32s WALL ( 96 calls) Parallel routines fft_scatter : 73.18s CPU 73.99s WALL ( 500154 calls) PWSCF : 8m58.06s CPU 9m46.06s WALL This run was terminated on: 20: 1:22 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=