Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:29:43 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 99 27 2867 2867 429 Max 100 100 28 2870 2870 432 Sum 3577 3577 1005 103243 103243 15515 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 = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Ga read from file: /users/gautes/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 C2 -C2 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 C2 -C2 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 and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E 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: 103243 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.73 Mb ( 748, 152) NL pseudopotentials 1.94 Mb ( 374, 340) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.01 Mb ( 1416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.94 Mb ( 748, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 1.58 Mb ( 340, 2, 152) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 125.53599, renormalised to 126.00000 Starting wfc are 108 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 7.5 secs per-process dynamical memory: 78.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 7.0 total cpu time spent up to now is 75.7 secs total energy = -1487.72465163 Ry Harris-Foulkes estimate = -1488.09522345 Ry estimated scf accuracy < 0.49540960 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.5 total cpu time spent up to now is 99.9 secs total energy = -1487.78322739 Ry Harris-Foulkes estimate = -1488.04582425 Ry estimated scf accuracy < 0.48769744 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 4.5 total cpu time spent up to now is 127.0 secs total energy = -1487.88241089 Ry Harris-Foulkes estimate = -1487.96940909 Ry estimated scf accuracy < 0.24951242 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.2 total cpu time spent up to now is 146.9 secs total energy = -1487.92471534 Ry Harris-Foulkes estimate = -1487.92605947 Ry estimated scf accuracy < 0.00374057 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 6.3 total cpu time spent up to now is 176.1 secs total energy = -1487.92549753 Ry Harris-Foulkes estimate = -1487.92609443 Ry estimated scf accuracy < 0.00125423 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-07, avg # of iterations = 3.6 total cpu time spent up to now is 196.8 secs total energy = -1487.92578640 Ry Harris-Foulkes estimate = -1487.92585880 Ry estimated scf accuracy < 0.00018384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.8 total cpu time spent up to now is 215.9 secs total energy = -1487.92582015 Ry Harris-Foulkes estimate = -1487.92582140 Ry estimated scf accuracy < 0.00000245 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 4.2 total cpu time spent up to now is 243.9 secs total energy = -1487.92582169 Ry Harris-Foulkes estimate = -1487.92582193 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.4 total cpu time spent up to now is 265.3 secs total energy = -1487.92582181 Ry Harris-Foulkes estimate = -1487.92582182 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 287.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12897 PWs) bands (ev): -43.6005 -43.6005 -43.5662 -43.5662 -43.5595 -43.5595 -43.5595 -43.5595 -20.3205 -20.3205 -20.3158 -20.3158 -20.3107 -20.3107 -20.2561 -20.2561 -19.7253 -19.7253 -19.7106 -19.7106 -19.6978 -19.6978 -19.6894 -19.6894 -19.5953 -19.5953 -19.5757 -19.5757 -19.5400 -19.5400 -19.4340 -19.4340 -1.7830 -1.7830 -1.7455 -1.7455 -1.7146 -1.7146 -1.6917 -1.6917 -1.6833 -1.6833 -1.6677 -1.6677 -1.6496 -1.6496 -1.6484 -1.6484 -1.6475 -1.6475 -1.6428 -1.6428 -1.6306 -1.6306 -1.6186 -1.6186 -1.3047 -1.3047 -1.2874 -1.2874 -1.2573 -1.2573 -1.2353 -1.2353 -1.2299 -1.2299 -1.2178 -1.2178 -1.2136 -1.2136 -1.2130 -1.2130 -1.1782 -1.1782 -1.1712 -1.1712 -1.1595 -1.1595 -1.1577 -1.1577 -1.1144 -1.1144 -1.1105 -1.1105 -1.1053 -1.1053 -1.0993 -1.0993 -1.0692 -1.0692 -1.0457 -1.0457 2.5602 2.5602 5.9608 5.9608 6.5165 6.5165 6.5165 6.5165 6.7104 6.7104 9.1622 9.1622 10.1479 10.1479 10.1580 10.1580 10.6055 10.6055 11.6966 11.6966 11.6967 11.6967 11.8537 11.8537 12.3882 12.3882 12.5869 12.5869 12.5924 12.5924 12.7650 12.7650 12.7712 12.7712 12.9675 12.9675 14.1128 14.1128 14.3112 14.3112 14.3436 14.3436 14.3633 14.3633 14.5885 14.5885 14.8571 14.8571 14.9381 14.9381 14.9564 14.9564 15.2247 15.2247 15.3828 15.3828 16.2623 16.2624 16.4482 16.4493 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 ( 12861 PWs) bands (ev): -43.6003 -43.6003 -43.5660 -43.5660 -43.5594 -43.5594 -43.5594 -43.5594 -20.3216 -20.3216 -20.3169 -20.3169 -20.3117 -20.3117 -20.2587 -20.2587 -19.7269 -19.7269 -19.7120 -19.7120 -19.6996 -19.6996 -19.6907 -19.6907 -19.5954 -19.5954 -19.5759 -19.5759 -19.5404 -19.5404 -19.4339 -19.4339 -1.7809 -1.7809 -1.7408 -1.7408 -1.7147 -1.7147 -1.6908 -1.6908 -1.6808 -1.6808 -1.6628 -1.6628 -1.6608 -1.6608 -1.6457 -1.6457 -1.6406 -1.6406 -1.6359 -1.6359 -1.6285 -1.6285 -1.6215 -1.6215 -1.2978 -1.2978 -1.2895 -1.2895 -1.2570 -1.2570 -1.2377 -1.2377 -1.2289 -1.2289 -1.2198 -1.2198 -1.2124 -1.2124 -1.2108 -1.2108 -1.1797 -1.1797 -1.1694 -1.1694 -1.1654 -1.1654 -1.1499 -1.1499 -1.1237 -1.1237 -1.1075 -1.1075 -1.1065 -1.1065 -1.0888 -1.0888 -1.0735 -1.0735 -1.0528 -1.0528 2.8222 2.8222 6.1002 6.1002 6.7170 6.7170 6.7178 6.7178 6.7708 6.7708 8.7993 8.7993 10.2688 10.2688 10.2833 10.2833 10.3881 10.3881 10.7054 10.7054 11.6108 11.6108 11.6797 11.6797 11.8921 11.8921 11.8961 11.8961 12.9928 12.9928 13.0543 13.0543 13.1324 13.1324 13.1395 13.1395 13.4236 13.4236 14.3945 14.3945 14.5210 14.5210 14.5360 14.5360 14.7429 14.7429 14.7744 14.7744 14.7889 14.7889 14.9686 14.9686 15.6270 15.6270 15.6804 15.6804 16.2946 16.2948 16.3219 16.3235 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 ( 12890 PWs) bands (ev): -43.5999 -43.5999 -43.5657 -43.5657 -43.5591 -43.5591 -43.5591 -43.5591 -20.3238 -20.3238 -20.3189 -20.3189 -20.3138 -20.3138 -20.2641 -20.2641 -19.7300 -19.7300 -19.7150 -19.7150 -19.7032 -19.7032 -19.6934 -19.6934 -19.5955 -19.5955 -19.5764 -19.5764 -19.5412 -19.5412 -19.4338 -19.4338 -1.7767 -1.7767 -1.7305 -1.7305 -1.7146 -1.7146 -1.6888 -1.6888 -1.6768 -1.6768 -1.6655 -1.6655 -1.6547 -1.6547 -1.6418 -1.6418 -1.6332 -1.6332 -1.6315 -1.6315 -1.6259 -1.6259 -1.6257 -1.6257 -1.2908 -1.2908 -1.2836 -1.2836 -1.2521 -1.2521 -1.2438 -1.2438 -1.2295 -1.2295 -1.2285 -1.2285 -1.2064 -1.2064 -1.2018 -1.2018 -1.1816 -1.1816 -1.1771 -1.1771 -1.1683 -1.1683 -1.1501 -1.1501 -1.1396 -1.1396 -1.1035 -1.1035 -1.0905 -1.0905 -1.0875 -1.0875 -1.0752 -1.0752 -1.0627 -1.0627 3.5498 3.5498 6.3137 6.3137 6.8830 6.8830 7.2148 7.2148 7.2183 7.2183 7.4796 7.4796 10.0110 10.0110 10.3501 10.3501 10.3752 10.3752 10.8524 10.8524 11.0007 11.0007 11.2081 11.2081 11.2242 11.2242 11.6283 11.6283 12.3195 12.3195 13.0075 13.0075 13.2420 13.2420 13.2559 13.2559 13.7435 13.7435 14.3177 14.3177 14.5338 14.5338 14.5485 14.5485 14.8838 14.8838 14.8881 14.8881 15.1035 15.1035 15.2914 15.2914 15.3673 15.3673 15.3832 15.3832 15.5960 15.5960 15.7311 15.7311 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 0.7793 0.7793 0.5602 0.5602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12894 PWs) bands (ev): -43.5997 -43.5997 -43.5656 -43.5656 -43.5590 -43.5590 -43.5589 -43.5589 -20.3249 -20.3249 -20.3200 -20.3200 -20.3149 -20.3149 -20.2667 -20.2667 -19.7316 -19.7316 -19.7165 -19.7165 -19.7050 -19.7050 -19.6948 -19.6948 -19.5955 -19.5955 -19.5766 -19.5766 -19.5416 -19.5416 -19.4337 -19.4337 -1.7746 -1.7746 -1.7248 -1.7248 -1.7145 -1.7145 -1.6875 -1.6875 -1.6751 -1.6751 -1.6655 -1.6655 -1.6516 -1.6516 -1.6406 -1.6406 -1.6323 -1.6323 -1.6277 -1.6277 -1.6273 -1.6273 -1.6255 -1.6255 -1.2897 -1.2897 -1.2752 -1.2752 -1.2514 -1.2514 -1.2428 -1.2428 -1.2340 -1.2340 -1.2319 -1.2319 -1.2029 -1.2029 -1.1948 -1.1948 -1.1852 -1.1852 -1.1820 -1.1820 -1.1711 -1.1711 -1.1617 -1.1617 -1.1339 -1.1339 -1.1009 -1.1009 -1.0997 -1.0997 -1.0763 -1.0763 -1.0702 -1.0702 -1.0689 -1.0689 4.2199 4.2199 5.8817 5.8817 6.9343 6.9343 7.1151 7.1151 7.5581 7.5581 7.5639 7.5639 9.8388 9.8388 10.0589 10.0589 10.0766 10.0766 10.6431 10.6431 11.2288 11.2288 11.2397 11.2397 11.3209 11.3209 11.4691 11.4691 11.9446 11.9446 12.9823 12.9823 13.1478 13.1478 13.1642 13.1642 13.9428 13.9428 14.7251 14.7251 14.7494 14.7494 14.7499 14.7499 14.7517 14.7517 14.7649 14.7649 14.8497 14.8497 15.0487 15.0487 15.0491 15.0491 15.2425 15.2425 15.2456 15.2456 15.6812 15.6812 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12894 PWs) bands (ev): -43.5973 -43.5973 -43.5747 -43.5747 -43.5595 -43.5595 -43.5541 -43.5541 -20.3267 -20.3267 -20.3195 -20.3195 -20.2959 -20.2959 -20.2599 -20.2599 -19.7295 -19.7295 -19.7123 -19.7123 -19.6928 -19.6928 -19.6783 -19.6783 -19.6111 -19.6111 -19.5892 -19.5892 -19.5113 -19.5113 -19.4450 -19.4450 -1.7686 -1.7686 -1.7453 -1.7453 -1.7162 -1.7162 -1.6964 -1.6964 -1.6868 -1.6868 -1.6697 -1.6697 -1.6629 -1.6629 -1.6566 -1.6566 -1.6475 -1.6475 -1.6399 -1.6399 -1.6272 -1.6272 -1.6179 -1.6179 -1.2976 -1.2976 -1.2795 -1.2795 -1.2659 -1.2659 -1.2497 -1.2497 -1.2342 -1.2342 -1.2305 -1.2305 -1.2093 -1.2093 -1.1970 -1.1970 -1.1802 -1.1802 -1.1637 -1.1637 -1.1548 -1.1548 -1.1347 -1.1347 -1.1293 -1.1293 -1.1209 -1.1209 -1.0963 -1.0963 -1.0892 -1.0892 -1.0657 -1.0657 -1.0554 -1.0554 2.7973 2.7973 4.7905 4.7905 6.5383 6.5383 6.7379 6.7379 8.0193 8.0193 8.3139 8.3139 9.2590 9.2590 11.1019 11.1019 11.5728 11.5728 11.6854 11.6854 11.7221 11.7221 12.0965 12.0965 12.1415 12.1415 12.3548 12.3548 12.5624 12.5624 12.6098 12.6098 13.0108 13.0108 13.0386 13.0386 13.7684 13.7684 14.1787 14.1787 14.2515 14.2515 14.3669 14.3669 14.7462 14.7462 14.9182 14.9182 15.0559 15.0559 15.3367 15.3367 15.3734 15.3734 15.4740 15.4740 15.9440 15.9440 16.6036 16.6036 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 ( 12914 PWs) bands (ev): -43.5971 -43.5971 -43.5746 -43.5746 -43.5594 -43.5594 -43.5540 -43.5540 -20.3276 -20.3276 -20.3205 -20.3205 -20.2972 -20.2972 -20.2623 -20.2623 -19.7310 -19.7310 -19.7137 -19.7137 -19.6946 -19.6946 -19.6800 -19.6800 -19.6114 -19.6114 -19.5893 -19.5893 -19.5114 -19.5114 -19.4449 -19.4449 -1.7675 -1.7675 -1.7404 -1.7404 -1.7161 -1.7161 -1.6953 -1.6953 -1.6851 -1.6851 -1.6676 -1.6676 -1.6639 -1.6639 -1.6544 -1.6544 -1.6408 -1.6408 -1.6346 -1.6346 -1.6278 -1.6278 -1.6202 -1.6202 -1.2933 -1.2933 -1.2830 -1.2830 -1.2638 -1.2638 -1.2494 -1.2494 -1.2369 -1.2369 -1.2268 -1.2268 -1.2083 -1.2083 -1.1986 -1.1986 -1.1805 -1.1805 -1.1671 -1.1671 -1.1538 -1.1538 -1.1352 -1.1352 -1.1277 -1.1277 -1.1177 -1.1177 -1.1057 -1.1057 -1.0817 -1.0817 -1.0677 -1.0677 -1.0605 -1.0605 3.0547 3.0547 4.9952 4.9952 6.6413 6.6413 6.9194 6.9194 8.0835 8.0835 8.2596 8.2596 9.4558 9.4558 10.0105 10.0105 11.0929 11.0929 11.4984 11.4984 11.5721 11.5721 11.6998 11.6998 11.9723 11.9723 12.2290 12.2290 12.6244 12.6244 12.8805 12.8805 13.0418 13.0418 13.2960 13.2960 13.8547 13.8547 14.0493 14.0493 14.2641 14.2641 14.5480 14.5480 14.7115 14.7115 14.9249 14.9249 15.1228 15.1228 15.1751 15.1751 15.5447 15.5447 15.7314 15.7314 16.0712 16.0712 16.3130 16.3130 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 0.0626 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12927 PWs) bands (ev): -43.5967 -43.5967 -43.5743 -43.5743 -43.5591 -43.5591 -43.5537 -43.5537 -20.3296 -20.3296 -20.3225 -20.3225 -20.3000 -20.3000 -20.2673 -20.2673 -19.7339 -19.7339 -19.7167 -19.7167 -19.6981 -19.6981 -19.6833 -19.6833 -19.6121 -19.6121 -19.5896 -19.5896 -19.5116 -19.5116 -19.4447 -19.4447 -1.7650 -1.7650 -1.7300 -1.7300 -1.7154 -1.7154 -1.6932 -1.6932 -1.6829 -1.6829 -1.6677 -1.6677 -1.6581 -1.6581 -1.6490 -1.6490 -1.6360 -1.6360 -1.6306 -1.6306 -1.6236 -1.6236 -1.6200 -1.6200 -1.2938 -1.2938 -1.2795 -1.2795 -1.2584 -1.2584 -1.2511 -1.2511 -1.2344 -1.2344 -1.2235 -1.2235 -1.2108 -1.2108 -1.1994 -1.1994 -1.1818 -1.1818 -1.1725 -1.1725 -1.1574 -1.1574 -1.1419 -1.1419 -1.1271 -1.1271 -1.1153 -1.1153 -1.1051 -1.1051 -1.0840 -1.0840 -1.0684 -1.0684 -1.0602 -1.0602 3.7665 3.7665 5.5088 5.5088 6.7273 6.7273 7.3002 7.3002 7.4824 7.4824 8.3019 8.3019 9.3140 9.3140 9.8249 9.8249 10.1979 10.1979 10.8369 10.8369 11.0912 11.0912 11.5214 11.5214 11.8610 11.8610 12.1357 12.1357 12.2965 12.2965 12.8910 12.8910 13.2468 13.2468 13.6356 13.6356 13.7287 13.7287 14.0511 14.0511 14.4633 14.4633 14.6453 14.6453 14.7161 14.7161 14.9486 14.9486 15.0315 15.0315 15.1557 15.1557 15.3213 15.3213 15.4388 15.4388 15.7219 15.7219 15.9773 15.9773 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 0.7130 0.7130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12904 PWs) bands (ev): -43.5966 -43.5966 -43.5741 -43.5741 -43.5590 -43.5590 -43.5536 -43.5536 -20.3306 -20.3306 -20.3235 -20.3235 -20.3014 -20.3014 -20.2697 -20.2697 -19.7353 -19.7353 -19.7182 -19.7182 -19.6999 -19.6999 -19.6850 -19.6850 -19.6123 -19.6123 -19.5897 -19.5897 -19.5116 -19.5116 -19.4446 -19.4446 -1.7638 -1.7638 -1.7243 -1.7243 -1.7150 -1.7150 -1.6923 -1.6923 -1.6819 -1.6819 -1.6669 -1.6669 -1.6561 -1.6561 -1.6460 -1.6460 -1.6386 -1.6386 -1.6277 -1.6277 -1.6205 -1.6205 -1.6178 -1.6178 -1.2948 -1.2948 -1.2776 -1.2776 -1.2570 -1.2570 -1.2476 -1.2476 -1.2321 -1.2321 -1.2227 -1.2227 -1.2145 -1.2145 -1.2000 -1.2000 -1.1835 -1.1835 -1.1739 -1.1739 -1.1596 -1.1596 -1.1477 -1.1477 -1.1287 -1.1287 -1.1131 -1.1131 -1.1052 -1.1052 -1.0842 -1.0842 -1.0676 -1.0676 -1.0575 -1.0575 4.4121 4.4121 5.9624 5.9624 6.0406 6.0406 7.1466 7.1466 7.6258 7.6258 8.5425 8.5425 8.9698 8.9698 9.8897 9.8897 10.1587 10.1587 10.6078 10.6078 10.6459 10.6459 11.3721 11.3721 11.8679 11.8679 11.9150 11.9150 12.4702 12.4702 12.7343 12.7343 13.1639 13.1639 13.6402 13.6402 14.0331 14.0331 14.4828 14.4828 14.5386 14.5386 14.6346 14.6346 14.7576 14.7576 14.8472 14.8472 14.8762 14.8762 14.8955 14.8955 15.1527 15.1527 15.2699 15.2699 15.3614 15.3614 15.8419 15.8419 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12910 PWs) bands (ev): -43.5916 -43.5916 -43.5832 -43.5832 -43.5595 -43.5595 -43.5514 -43.5514 -20.3303 -20.3303 -20.3205 -20.3205 -20.2831 -20.2831 -20.2668 -20.2668 -19.7342 -19.7342 -19.7109 -19.7109 -19.6793 -19.6793 -19.6770 -19.6770 -19.6279 -19.6279 -19.5942 -19.5942 -19.4766 -19.4766 -19.4707 -19.4707 -1.7505 -1.7505 -1.7455 -1.7455 -1.7200 -1.7200 -1.6961 -1.6961 -1.6918 -1.6918 -1.6794 -1.6794 -1.6732 -1.6732 -1.6595 -1.6595 -1.6502 -1.6502 -1.6329 -1.6329 -1.6270 -1.6270 -1.6202 -1.6202 -1.2838 -1.2838 -1.2810 -1.2810 -1.2703 -1.2703 -1.2546 -1.2546 -1.2467 -1.2467 -1.2363 -1.2363 -1.1958 -1.1958 -1.1942 -1.1942 -1.1844 -1.1844 -1.1611 -1.1611 -1.1498 -1.1498 -1.1475 -1.1475 -1.1104 -1.1104 -1.1050 -1.1050 -1.0942 -1.0942 -1.0820 -1.0820 -1.0728 -1.0728 -1.0683 -1.0683 3.3127 3.3127 3.8258 3.8258 6.9907 6.9907 7.1404 7.1404 7.3853 7.3853 7.8606 7.8606 10.5884 10.5884 10.7878 10.7878 11.5018 11.5018 11.6696 11.6696 11.8537 11.8537 12.2520 12.2520 12.2725 12.2725 12.2871 12.2871 12.4388 12.4388 12.5903 12.5903 12.6884 12.6884 13.4364 13.4364 13.6253 13.6253 13.9051 13.9051 14.4860 14.4860 14.5923 14.5923 14.8004 14.8004 14.9154 14.9154 15.0131 15.0131 15.3056 15.3056 15.4818 15.4818 16.0472 16.0472 16.2087 16.2087 16.3868 16.3868 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 ( 12924 PWs) bands (ev): -43.5914 -43.5914 -43.5830 -43.5830 -43.5594 -43.5594 -43.5512 -43.5512 -20.3313 -20.3313 -20.3214 -20.3214 -20.2849 -20.2849 -20.2689 -20.2689 -19.7355 -19.7355 -19.7124 -19.7124 -19.6814 -19.6814 -19.6786 -19.6786 -19.6284 -19.6284 -19.5942 -19.5942 -19.4766 -19.4766 -19.4706 -19.4706 -1.7518 -1.7518 -1.7391 -1.7391 -1.7190 -1.7190 -1.6966 -1.6966 -1.6898 -1.6898 -1.6791 -1.6791 -1.6685 -1.6685 -1.6586 -1.6586 -1.6414 -1.6414 -1.6304 -1.6304 -1.6250 -1.6250 -1.6237 -1.6237 -1.2866 -1.2866 -1.2774 -1.2774 -1.2714 -1.2714 -1.2547 -1.2547 -1.2455 -1.2455 -1.2324 -1.2324 -1.2027 -1.2027 -1.1919 -1.1919 -1.1865 -1.1865 -1.1622 -1.1622 -1.1530 -1.1530 -1.1369 -1.1369 -1.1173 -1.1173 -1.1094 -1.1094 -1.0930 -1.0930 -1.0823 -1.0823 -1.0728 -1.0728 -1.0690 -1.0690 3.5614 3.5614 4.0543 4.0543 7.0677 7.0677 7.2133 7.2133 7.5593 7.5593 8.0104 8.0104 9.8378 9.8378 10.4958 10.4958 11.0567 11.0567 11.1971 11.1971 11.5784 11.5784 11.8661 11.8661 12.1170 12.1170 12.3339 12.3339 12.4929 12.4929 12.9082 12.9082 12.9873 12.9873 13.6231 13.6231 13.6409 13.6409 14.0229 14.0229 14.3266 14.3266 14.5130 14.5130 14.7826 14.7826 15.0173 15.0173 15.3203 15.3203 15.3614 15.3614 15.5830 15.5830 15.5991 15.5991 16.0416 16.0416 16.3931 16.3932 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 ( 12924 PWs) bands (ev): -43.5911 -43.5911 -43.5827 -43.5827 -43.5591 -43.5591 -43.5509 -43.5509 -20.3333 -20.3333 -20.3233 -20.3233 -20.2884 -20.2884 -20.2731 -20.2731 -19.7382 -19.7382 -19.7155 -19.7155 -19.6855 -19.6855 -19.6819 -19.6819 -19.6293 -19.6293 -19.5941 -19.5941 -19.4765 -19.4765 -19.4703 -19.4703 -1.7523 -1.7523 -1.7286 -1.7286 -1.7167 -1.7167 -1.6966 -1.6966 -1.6862 -1.6862 -1.6774 -1.6774 -1.6618 -1.6618 -1.6524 -1.6524 -1.6378 -1.6378 -1.6281 -1.6281 -1.6227 -1.6227 -1.6161 -1.6161 -1.2953 -1.2953 -1.2773 -1.2773 -1.2632 -1.2632 -1.2550 -1.2550 -1.2369 -1.2369 -1.2277 -1.2277 -1.2105 -1.2105 -1.2020 -1.2020 -1.1808 -1.1808 -1.1641 -1.1641 -1.1577 -1.1577 -1.1344 -1.1344 -1.1192 -1.1192 -1.1086 -1.1086 -1.1043 -1.1043 -1.0873 -1.0873 -1.0764 -1.0764 -1.0564 -1.0564 4.2635 4.2635 4.6274 4.6274 6.9639 6.9639 7.3033 7.3033 7.8307 7.8307 8.1103 8.1103 9.1938 9.1938 9.2034 9.2034 10.9095 10.9095 11.1182 11.1182 11.1355 11.1355 11.3828 11.3828 11.7954 11.7954 11.9283 11.9283 12.5138 12.5138 13.3083 13.3083 13.3707 13.3707 13.7630 13.7630 13.8866 13.8866 13.9791 13.9791 14.1482 14.1482 14.5732 14.5732 14.6766 14.6766 14.9374 14.9374 15.0735 15.0735 15.1927 15.1927 15.2143 15.2143 15.4964 15.4964 15.7437 15.7437 15.9767 15.9767 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 0.0263 0.0263 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 0.0000 0.0000 k = 0.0000-0.5000-0.7835 ( 12916 PWs) bands (ev): -43.5909 -43.5909 -43.5826 -43.5826 -43.5590 -43.5590 -43.5508 -43.5508 -20.3343 -20.3343 -20.3243 -20.3243 -20.2902 -20.2902 -20.2752 -20.2752 -19.7396 -19.7396 -19.7171 -19.7171 -19.6876 -19.6876 -19.6836 -19.6836 -19.6297 -19.6297 -19.5940 -19.5940 -19.4765 -19.4765 -19.4701 -19.4701 -1.7524 -1.7524 -1.7237 -1.7237 -1.7153 -1.7153 -1.6969 -1.6969 -1.6841 -1.6841 -1.6759 -1.6759 -1.6606 -1.6606 -1.6474 -1.6474 -1.6414 -1.6414 -1.6237 -1.6237 -1.6207 -1.6207 -1.6115 -1.6115 -1.2989 -1.2989 -1.2795 -1.2795 -1.2610 -1.2610 -1.2489 -1.2489 -1.2292 -1.2292 -1.2286 -1.2286 -1.2189 -1.2189 -1.2031 -1.2031 -1.1779 -1.1779 -1.1644 -1.1644 -1.1609 -1.1609 -1.1424 -1.1424 -1.1184 -1.1184 -1.1124 -1.1124 -1.1011 -1.1011 -1.0872 -1.0872 -1.0787 -1.0787 -1.0511 -1.0511 4.9644 4.9644 5.0255 5.0255 6.2416 6.2416 7.3462 7.3462 7.6841 7.6841 8.4335 8.4335 8.6222 8.6222 9.6227 9.6227 10.2820 10.2820 11.0426 11.0426 11.1598 11.1598 11.1795 11.1795 11.5083 11.5083 11.6788 11.6788 12.6632 12.6632 13.4853 13.4853 13.6545 13.6545 13.7092 13.7092 13.9057 13.9057 14.1952 14.1952 14.2955 14.2955 14.5438 14.5438 14.7295 14.7295 14.8297 14.8297 14.8678 14.8678 14.9253 14.9253 15.3165 15.3165 15.3166 15.3166 15.5249 15.5249 15.5418 15.5418 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 ( 12906 PWs) bands (ev): -43.5943 -43.5943 -43.5772 -43.5772 -43.5648 -43.5648 -43.5493 -43.5493 -20.3337 -20.3337 -20.3098 -20.3098 -20.2931 -20.2931 -20.2639 -20.2639 -19.7275 -19.7275 -19.7121 -19.7121 -19.6942 -19.6942 -19.6705 -19.6705 -19.6324 -19.6324 -19.5802 -19.5802 -19.5022 -19.5022 -19.4518 -19.4518 -1.7598 -1.7598 -1.7451 -1.7451 -1.7191 -1.7191 -1.7056 -1.7056 -1.6897 -1.6897 -1.6790 -1.6790 -1.6634 -1.6634 -1.6601 -1.6601 -1.6432 -1.6432 -1.6344 -1.6344 -1.6251 -1.6251 -1.6151 -1.6151 -1.3039 -1.3039 -1.2815 -1.2815 -1.2610 -1.2610 -1.2522 -1.2522 -1.2379 -1.2379 -1.2256 -1.2256 -1.2156 -1.2156 -1.1869 -1.1869 -1.1785 -1.1785 -1.1675 -1.1675 -1.1525 -1.1525 -1.1473 -1.1473 -1.1300 -1.1300 -1.1118 -1.1118 -1.1008 -1.1008 -1.0788 -1.0788 -1.0636 -1.0636 -1.0495 -1.0495 3.0317 3.0317 4.8768 4.8768 5.2243 5.2243 6.9210 6.9210 8.2958 8.2958 8.7391 8.7391 10.2644 10.2644 10.6095 10.6095 11.4390 11.4390 11.8591 11.8591 11.9495 11.9495 12.0089 12.0089 12.1581 12.1581 12.3671 12.3671 12.4753 12.4753 12.5415 12.5415 12.9539 12.9539 13.2467 13.2467 13.3009 13.3009 14.1901 14.1901 14.4890 14.4890 14.5069 14.5069 14.6527 14.6527 14.9790 14.9790 15.1568 15.1568 15.2342 15.2342 15.6229 15.6229 15.6369 15.6369 16.0027 16.0027 16.6539 16.6614 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 0.7144 0.7144 0.0445 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12898 PWs) bands (ev): -43.5941 -43.5941 -43.5771 -43.5771 -43.5647 -43.5647 -43.5492 -43.5492 -20.3347 -20.3347 -20.3110 -20.3110 -20.2945 -20.2945 -20.2662 -20.2662 -19.7289 -19.7289 -19.7136 -19.7136 -19.6961 -19.6961 -19.6723 -19.6723 -19.6330 -19.6330 -19.5800 -19.5800 -19.5022 -19.5022 -19.4517 -19.4517 -1.7591 -1.7591 -1.7398 -1.7398 -1.7182 -1.7182 -1.7024 -1.7024 -1.6891 -1.6891 -1.6763 -1.6763 -1.6626 -1.6626 -1.6554 -1.6554 -1.6404 -1.6404 -1.6319 -1.6319 -1.6249 -1.6249 -1.6176 -1.6176 -1.3007 -1.3007 -1.2770 -1.2770 -1.2669 -1.2669 -1.2516 -1.2516 -1.2410 -1.2410 -1.2243 -1.2243 -1.2134 -1.2134 -1.1878 -1.1878 -1.1785 -1.1785 -1.1682 -1.1682 -1.1550 -1.1550 -1.1443 -1.1443 -1.1371 -1.1371 -1.1084 -1.1084 -1.0969 -1.0969 -1.0783 -1.0783 -1.0707 -1.0707 -1.0503 -1.0503 3.2846 3.2846 5.0759 5.0759 5.4227 5.4227 7.0260 7.0260 8.3181 8.3181 8.7479 8.7479 9.8720 9.8720 10.5904 10.5904 10.8617 10.8617 11.1303 11.1303 11.4656 11.4656 11.7142 11.7142 12.0541 12.0541 12.4606 12.4606 12.5569 12.5569 12.7439 12.7439 12.9909 12.9909 13.3676 13.3676 13.9669 13.9669 14.0426 14.0426 14.2536 14.2536 14.6882 14.6882 14.7879 14.7879 14.8797 14.8797 15.2209 15.2209 15.2681 15.2681 15.3673 15.3673 15.6713 15.6713 15.9954 15.9954 16.2297 16.2297 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 ( 12920 PWs) bands (ev): -43.5938 -43.5938 -43.5768 -43.5768 -43.5644 -43.5644 -43.5489 -43.5489 -20.3367 -20.3367 -20.3132 -20.3132 -20.2973 -20.2973 -20.2708 -20.2708 -19.7318 -19.7318 -19.7165 -19.7165 -19.6998 -19.6998 -19.6758 -19.6758 -19.6340 -19.6340 -19.5797 -19.5797 -19.5023 -19.5023 -19.4515 -19.4515 -1.7575 -1.7575 -1.7288 -1.7288 -1.7161 -1.7161 -1.6979 -1.6979 -1.6884 -1.6884 -1.6699 -1.6699 -1.6593 -1.6593 -1.6510 -1.6510 -1.6347 -1.6347 -1.6289 -1.6289 -1.6250 -1.6250 -1.6168 -1.6168 -1.2957 -1.2957 -1.2786 -1.2786 -1.2616 -1.2616 -1.2549 -1.2549 -1.2421 -1.2421 -1.2216 -1.2216 -1.2116 -1.2116 -1.1904 -1.1904 -1.1806 -1.1806 -1.1720 -1.1720 -1.1612 -1.1612 -1.1479 -1.1479 -1.1375 -1.1375 -1.1069 -1.1069 -1.0916 -1.0916 -1.0843 -1.0843 -1.0692 -1.0692 -1.0521 -1.0521 3.9818 3.9818 5.5795 5.5795 5.8987 5.8987 7.1204 7.1204 7.5199 7.5199 8.9020 8.9020 9.5644 9.5644 9.8029 9.8029 10.3188 10.3188 10.9956 10.9956 11.1377 11.1377 11.3371 11.3371 11.5050 11.5050 12.2576 12.2576 12.6453 12.6453 12.7752 12.7752 13.3206 13.3206 13.6374 13.6374 13.8457 13.8457 14.1544 14.1544 14.4873 14.4873 14.6419 14.6419 14.6938 14.6938 14.8225 14.8225 14.8836 14.8836 15.1561 15.1561 15.3693 15.3693 15.5264 15.5264 15.5804 15.5804 15.8832 15.8832 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 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12936 PWs) bands (ev): -43.5936 -43.5936 -43.5766 -43.5766 -43.5642 -43.5642 -43.5487 -43.5487 -20.3377 -20.3377 -20.3144 -20.3144 -20.2988 -20.2988 -20.2731 -20.2731 -19.7333 -19.7333 -19.7180 -19.7180 -19.7017 -19.7017 -19.6776 -19.6776 -19.6344 -19.6344 -19.5795 -19.5795 -19.5023 -19.5023 -19.4514 -19.4514 -1.7567 -1.7567 -1.7228 -1.7228 -1.7151 -1.7151 -1.6961 -1.6961 -1.6881 -1.6881 -1.6666 -1.6666 -1.6572 -1.6572 -1.6505 -1.6505 -1.6357 -1.6357 -1.6284 -1.6284 -1.6217 -1.6217 -1.6139 -1.6139 -1.2936 -1.2936 -1.2811 -1.2811 -1.2586 -1.2586 -1.2537 -1.2537 -1.2416 -1.2416 -1.2196 -1.2196 -1.2109 -1.2109 -1.1921 -1.1921 -1.1856 -1.1856 -1.1761 -1.1761 -1.1619 -1.1619 -1.1511 -1.1511 -1.1353 -1.1353 -1.1092 -1.1092 -1.0935 -1.0935 -1.0794 -1.0794 -1.0677 -1.0677 -1.0528 -1.0528 4.6056 4.6056 6.0999 6.0999 6.1824 6.1824 6.2029 6.2029 7.4810 7.4810 8.9999 8.9999 9.2292 9.2292 9.5200 9.5200 10.1809 10.1809 10.8176 10.8176 11.0357 11.0357 11.3032 11.3032 11.6153 11.6153 11.9530 11.9530 12.6458 12.6458 12.8301 12.8301 13.0266 13.0266 13.9819 13.9819 14.1866 14.1866 14.2674 14.2674 14.3315 14.3315 14.4936 14.4936 14.6977 14.6977 14.8273 14.8273 14.8730 14.8730 15.0424 15.0424 15.1212 15.1212 15.2974 15.2974 15.4244 15.4244 15.5789 15.5789 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 ( 12940 PWs) bands (ev): -43.5886 -43.5886 -43.5832 -43.5832 -43.5671 -43.5671 -43.5468 -43.5468 -20.3368 -20.3368 -20.3067 -20.3067 -20.2844 -20.2844 -20.2715 -20.2715 -19.7276 -19.7276 -19.7078 -19.7078 -19.6909 -19.6909 -19.6701 -19.6701 -19.6474 -19.6474 -19.5762 -19.5762 -19.4911 -19.4911 -19.4613 -19.4613 -1.7525 -1.7525 -1.7432 -1.7432 -1.7220 -1.7220 -1.7091 -1.7091 -1.6957 -1.6957 -1.6820 -1.6820 -1.6675 -1.6675 -1.6647 -1.6647 -1.6423 -1.6423 -1.6277 -1.6277 -1.6231 -1.6231 -1.6153 -1.6153 -1.3068 -1.3068 -1.2850 -1.2850 -1.2609 -1.2609 -1.2484 -1.2484 -1.2382 -1.2382 -1.2302 -1.2302 -1.2087 -1.2087 -1.1984 -1.1984 -1.1768 -1.1768 -1.1635 -1.1635 -1.1507 -1.1507 -1.1397 -1.1397 -1.1326 -1.1326 -1.1116 -1.1116 -1.0944 -1.0944 -1.0879 -1.0879 -1.0705 -1.0705 -1.0314 -1.0314 3.5302 3.5302 4.0736 4.0736 5.5920 5.5920 5.9974 5.9974 8.8144 8.8144 9.2519 9.2519 10.7761 10.7761 11.0441 11.0441 11.3677 11.3677 11.6813 11.6813 11.8120 11.8120 12.0264 12.0264 12.1362 12.1362 12.2625 12.2625 12.3445 12.3445 12.4669 12.4669 12.7176 12.7176 13.0973 13.0973 13.7518 13.7518 13.9047 13.9047 14.6537 14.6537 14.7673 14.7673 14.8902 14.8902 14.9214 14.9214 15.0286 15.0286 15.2216 15.2216 15.5874 15.5874 15.9546 15.9546 16.0905 16.0905 16.4063 16.4063 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 ( 12924 PWs) bands (ev): -43.5884 -43.5884 -43.5830 -43.5830 -43.5670 -43.5670 -43.5466 -43.5466 -20.3378 -20.3378 -20.3078 -20.3078 -20.2861 -20.2861 -20.2734 -20.2734 -19.7291 -19.7291 -19.7093 -19.7093 -19.6928 -19.6928 -19.6719 -19.6719 -19.6481 -19.6481 -19.5759 -19.5759 -19.4910 -19.4910 -19.4613 -19.4613 -1.7513 -1.7513 -1.7384 -1.7384 -1.7205 -1.7205 -1.7039 -1.7039 -1.6941 -1.6941 -1.6819 -1.6819 -1.6665 -1.6665 -1.6592 -1.6592 -1.6399 -1.6399 -1.6269 -1.6269 -1.6227 -1.6227 -1.6171 -1.6171 -1.3042 -1.3042 -1.2782 -1.2782 -1.2639 -1.2639 -1.2549 -1.2549 -1.2434 -1.2434 -1.2259 -1.2259 -1.2064 -1.2064 -1.1994 -1.1994 -1.1753 -1.1753 -1.1645 -1.1645 -1.1539 -1.1539 -1.1459 -1.1459 -1.1274 -1.1274 -1.1102 -1.1102 -1.0964 -1.0964 -1.0834 -1.0834 -1.0768 -1.0768 -1.0326 -1.0326 3.7760 3.7760 4.2940 4.2940 5.7869 5.7869 6.1413 6.1413 8.7325 8.7325 9.2006 9.2006 10.2619 10.2619 10.6278 10.6278 11.1199 11.1199 11.2484 11.2484 11.5202 11.5202 11.5782 11.5782 11.9952 11.9952 12.1215 12.1215 12.6270 12.6270 12.7422 12.7422 12.8880 12.8880 13.3402 13.3402 13.9440 13.9440 14.1345 14.1345 14.5025 14.5025 14.5851 14.5851 14.8920 14.8920 15.0623 15.0623 15.1424 15.1424 15.2836 15.2836 15.3808 15.3808 15.7171 15.7171 15.9031 15.9031 16.0238 16.0238 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12888 PWs) bands (ev): -43.5881 -43.5881 -43.5827 -43.5827 -43.5667 -43.5667 -43.5463 -43.5463 -20.3399 -20.3399 -20.3101 -20.3101 -20.2894 -20.2894 -20.2773 -20.2773 -19.7320 -19.7320 -19.7125 -19.7125 -19.6966 -19.6966 -19.6755 -19.6755 -19.6493 -19.6493 -19.5753 -19.5753 -19.4908 -19.4908 -19.4612 -19.4612 -1.7498 -1.7498 -1.7276 -1.7276 -1.7170 -1.7170 -1.6982 -1.6982 -1.6878 -1.6878 -1.6818 -1.6818 -1.6632 -1.6632 -1.6520 -1.6520 -1.6340 -1.6340 -1.6295 -1.6295 -1.6207 -1.6207 -1.6157 -1.6157 -1.2984 -1.2984 -1.2740 -1.2740 -1.2668 -1.2668 -1.2593 -1.2593 -1.2452 -1.2452 -1.2252 -1.2252 -1.2051 -1.2051 -1.1988 -1.1988 -1.1771 -1.1771 -1.1678 -1.1678 -1.1604 -1.1604 -1.1508 -1.1508 -1.1236 -1.1236 -1.1066 -1.1066 -1.1013 -1.1013 -1.0883 -1.0883 -1.0706 -1.0706 -1.0351 -1.0351 4.4706 4.4706 4.8400 4.8400 6.2508 6.2508 6.4646 6.4646 7.5657 7.5657 9.2823 9.2823 9.4875 9.4875 10.1811 10.1811 10.3985 10.3985 10.9362 10.9362 11.2146 11.2146 11.2882 11.2882 11.7762 11.7762 12.3015 12.3015 12.4905 12.4905 12.8943 12.8943 13.2346 13.2346 13.6103 13.6103 13.9162 13.9162 14.2740 14.2740 14.3405 14.3405 14.5223 14.5223 14.6716 14.6716 14.7089 14.7089 15.0165 15.0165 15.1722 15.1722 15.3023 15.3023 15.4611 15.4611 15.6500 15.6500 15.8137 15.8137 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 0.8586 0.8586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12920 PWs) bands (ev): -43.5879 -43.5879 -43.5825 -43.5825 -43.5666 -43.5666 -43.5462 -43.5462 -20.3409 -20.3409 -20.3112 -20.3112 -20.2911 -20.2911 -20.2793 -20.2793 -19.7334 -19.7334 -19.7141 -19.7141 -19.6984 -19.6984 -19.6772 -19.6772 -19.6497 -19.6497 -19.5750 -19.5750 -19.4907 -19.4907 -19.4611 -19.4611 -1.7493 -1.7493 -1.7218 -1.7218 -1.7153 -1.7153 -1.6971 -1.6971 -1.6847 -1.6847 -1.6805 -1.6805 -1.6612 -1.6612 -1.6503 -1.6503 -1.6361 -1.6361 -1.6239 -1.6239 -1.6211 -1.6211 -1.6135 -1.6135 -1.2950 -1.2950 -1.2788 -1.2788 -1.2682 -1.2682 -1.2561 -1.2561 -1.2413 -1.2413 -1.2272 -1.2272 -1.2056 -1.2056 -1.1976 -1.1976 -1.1818 -1.1818 -1.1704 -1.1704 -1.1625 -1.1625 -1.1515 -1.1515 -1.1265 -1.1265 -1.1054 -1.1054 -1.0985 -1.0985 -1.0906 -1.0906 -1.0668 -1.0668 -1.0364 -1.0364 5.1682 5.1682 5.2092 5.2092 6.3564 6.3564 6.6552 6.6552 6.7558 6.7558 8.6836 8.6836 9.6165 9.6165 9.8061 9.8061 10.5288 10.5288 10.6336 10.6336 11.0534 11.0534 11.1350 11.1350 11.9379 11.9379 12.0835 12.0835 12.7111 12.7111 13.0383 13.0383 13.0666 13.0666 13.5793 13.5793 13.8618 13.8618 14.1973 14.1973 14.3272 14.3272 14.6376 14.6376 14.6806 14.6806 14.8215 14.8215 14.8337 14.8337 14.9013 14.9013 15.2125 15.2125 15.2730 15.2730 15.5202 15.5202 15.7903 15.7903 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 ( 12912 PWs) bands (ev): -43.5831 -43.5831 -43.5831 -43.5831 -43.5752 -43.5752 -43.5443 -43.5443 -20.3395 -20.3395 -20.2911 -20.2911 -20.2860 -20.2860 -20.2814 -20.2814 -19.7187 -19.7187 -19.6978 -19.6978 -19.6961 -19.6961 -19.6873 -19.6873 -19.6531 -19.6531 -19.5608 -19.5608 -19.5034 -19.5034 -19.4567 -19.4567 -1.7535 -1.7535 -1.7424 -1.7424 -1.7239 -1.7239 -1.7185 -1.7185 -1.6898 -1.6898 -1.6773 -1.6773 -1.6757 -1.6757 -1.6727 -1.6727 -1.6378 -1.6378 -1.6263 -1.6263 -1.6183 -1.6183 -1.6091 -1.6091 -1.3172 -1.3172 -1.2860 -1.2860 -1.2654 -1.2654 -1.2489 -1.2489 -1.2208 -1.2208 -1.2182 -1.2182 -1.2154 -1.2154 -1.2112 -1.2112 -1.1720 -1.1720 -1.1628 -1.1628 -1.1514 -1.1514 -1.1478 -1.1478 -1.1204 -1.1204 -1.1189 -1.1189 -1.1013 -1.1013 -1.0982 -1.0982 -1.0708 -1.0708 -1.0048 -1.0048 3.9370 3.9370 4.7416 4.7416 4.7423 4.7423 4.8817 4.8817 9.7939 9.7939 10.1929 10.1929 11.0107 11.0107 11.0407 11.0407 11.3034 11.3034 11.8611 11.8611 11.9538 11.9538 12.0129 12.0129 12.0296 12.0296 12.1414 12.1414 12.1447 12.1447 12.2907 12.2907 12.5831 12.5831 12.5903 12.5903 13.9411 13.9411 13.9460 13.9460 14.7350 14.7350 14.7897 14.7897 14.9197 14.9197 14.9529 14.9529 14.9567 14.9567 15.0832 15.0832 15.4971 15.4971 16.1067 16.1067 16.1098 16.1098 16.3948 16.3949 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 ( 12920 PWs) bands (ev): -43.5830 -43.5830 -43.5830 -43.5830 -43.5750 -43.5750 -43.5441 -43.5441 -20.3406 -20.3406 -20.2926 -20.2926 -20.2874 -20.2874 -20.2830 -20.2830 -19.7205 -19.7205 -19.7002 -19.7002 -19.6967 -19.6967 -19.6890 -19.6890 -19.6542 -19.6542 -19.5603 -19.5603 -19.5034 -19.5034 -19.4567 -19.4567 -1.7498 -1.7498 -1.7382 -1.7382 -1.7213 -1.7213 -1.7118 -1.7118 -1.6889 -1.6889 -1.6806 -1.6806 -1.6755 -1.6755 -1.6639 -1.6639 -1.6376 -1.6376 -1.6256 -1.6256 -1.6190 -1.6190 -1.6111 -1.6111 -1.3126 -1.3126 -1.2789 -1.2789 -1.2679 -1.2679 -1.2552 -1.2552 -1.2335 -1.2335 -1.2245 -1.2245 -1.2091 -1.2091 -1.2009 -1.2009 -1.1731 -1.1731 -1.1636 -1.1636 -1.1584 -1.1584 -1.1451 -1.1451 -1.1179 -1.1179 -1.1129 -1.1129 -1.1029 -1.1029 -1.1010 -1.1010 -1.0750 -1.0750 -1.0061 -1.0061 4.1780 4.1780 4.9589 4.9589 4.9593 4.9593 5.0501 5.0501 9.2559 9.2559 9.9820 9.9820 10.7635 10.7635 10.7735 10.7735 11.3089 11.3089 11.4666 11.4666 11.4919 11.4919 11.5135 11.5135 11.8832 11.8832 11.9212 11.9212 12.1606 12.1606 12.6711 12.6711 12.9921 12.9921 12.9977 12.9977 14.2549 14.2549 14.2729 14.2729 14.2732 14.2732 14.5399 14.5399 15.0655 15.0655 15.0680 15.0680 15.1519 15.1519 15.1896 15.1896 15.4708 15.4708 15.5477 15.5477 15.7968 15.7968 15.8529 15.8529 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 ( 12916 PWs) bands (ev): -43.5827 -43.5827 -43.5827 -43.5827 -43.5747 -43.5747 -43.5438 -43.5438 -20.3427 -20.3427 -20.2958 -20.2958 -20.2903 -20.2903 -20.2864 -20.2864 -19.7239 -19.7239 -19.7050 -19.7050 -19.6979 -19.6979 -19.6924 -19.6924 -19.6563 -19.6563 -19.5593 -19.5593 -19.5033 -19.5033 -19.4567 -19.4567 -1.7452 -1.7452 -1.7275 -1.7275 -1.7169 -1.7169 -1.6975 -1.6975 -1.6873 -1.6873 -1.6828 -1.6828 -1.6755 -1.6755 -1.6532 -1.6532 -1.6322 -1.6322 -1.6241 -1.6241 -1.6205 -1.6205 -1.6163 -1.6163 -1.3010 -1.3010 -1.2745 -1.2745 -1.2706 -1.2706 -1.2548 -1.2548 -1.2518 -1.2518 -1.2305 -1.2305 -1.2013 -1.2013 -1.1921 -1.1921 -1.1753 -1.1753 -1.1712 -1.1712 -1.1679 -1.1679 -1.1410 -1.1410 -1.1227 -1.1227 -1.1059 -1.1059 -1.1043 -1.1043 -1.0972 -1.0972 -1.0799 -1.0799 -1.0086 -1.0086 4.8775 4.8775 5.4419 5.4419 5.4958 5.4958 5.4960 5.4960 7.6643 7.6643 9.7305 9.7305 9.7387 9.7387 10.2940 10.2940 10.5845 10.5845 11.1864 11.1864 11.2406 11.2406 11.7918 11.7918 11.9745 11.9745 11.9782 11.9782 12.4371 12.4371 12.8507 12.8507 13.0543 13.0543 13.0549 13.0549 13.4485 13.4485 14.1355 14.1355 14.6388 14.6388 14.6967 14.6967 14.6968 14.6968 14.8368 14.8368 14.8529 14.8529 15.0853 15.0853 15.3378 15.3378 15.5206 15.5206 15.8806 15.8806 15.9721 15.9722 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 ( 12888 PWs) bands (ev): -43.5825 -43.5825 -43.5825 -43.5825 -43.5745 -43.5745 -43.5437 -43.5437 -20.3439 -20.3439 -20.2974 -20.2974 -20.2918 -20.2918 -20.2881 -20.2881 -19.7256 -19.7256 -19.7073 -19.7073 -19.6986 -19.6986 -19.6940 -19.6940 -19.6572 -19.6572 -19.5588 -19.5588 -19.5032 -19.5032 -19.4567 -19.4567 -1.7438 -1.7438 -1.7210 -1.7210 -1.7151 -1.7151 -1.6901 -1.6901 -1.6867 -1.6867 -1.6835 -1.6835 -1.6757 -1.6757 -1.6506 -1.6506 -1.6244 -1.6244 -1.6225 -1.6225 -1.6224 -1.6224 -1.6210 -1.6210 -1.2907 -1.2907 -1.2809 -1.2809 -1.2721 -1.2721 -1.2609 -1.2609 -1.2402 -1.2402 -1.2398 -1.2398 -1.1970 -1.1970 -1.1871 -1.1871 -1.1805 -1.1805 -1.1748 -1.1748 -1.1740 -1.1740 -1.1405 -1.1405 -1.1290 -1.1290 -1.1049 -1.1049 -1.0932 -1.0932 -1.0926 -1.0926 -1.0877 -1.0877 -1.0099 -1.0099 5.6795 5.6795 5.7035 5.7035 5.8596 5.8596 5.8600 5.8600 6.4919 6.4919 9.1382 9.1382 9.1484 9.1484 9.8683 9.8683 10.9456 10.9456 11.0139 11.0139 11.0534 11.0534 12.1286 12.1286 12.4439 12.4439 12.4590 12.4590 12.4697 12.4697 12.5627 12.5627 12.6408 12.6408 12.7856 12.7856 12.7993 12.7993 14.3755 14.3755 14.3784 14.3784 14.5006 14.5006 14.8421 14.8421 14.8637 14.8637 14.9151 14.9151 14.9275 14.9275 15.1775 15.1775 15.3572 15.3572 15.9630 15.9630 16.3893 16.3893 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 13.2592 ev ! total energy = -1487.92582181 Ry Harris-Foulkes estimate = -1487.92582181 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -632.09408025 Ry hartree contribution = 428.10396080 Ry xc contribution = -318.87514896 Ry ewald contribution = -965.06020623 Ry smearing contrib. (-TS) = -0.00034717 Ry convergence has been achieved in 10 iterations Writing output data file Ti2Ga3.save init_run : 6.26s CPU 6.41s WALL ( 1 calls) electrons : 278.47s CPU 280.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 249.12s CPU 250.86s WALL ( 11 calls) sum_band : 27.99s CPU 28.20s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.32s CPU 1.34s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.67s WALL ( 552 calls) cegterg : 238.94s CPU 240.57s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.02s WALL ( 264 calls) addusdens : 0.44s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 140.04s CPU 140.99s WALL ( 1454 calls) s_psi : 12.53s CPU 12.49s WALL ( 1454 calls) g_psi : 0.32s CPU 0.35s WALL ( 1166 calls) cdiaghg : 54.15s CPU 54.84s WALL ( 1406 calls) cegterg:over : 12.96s CPU 12.96s WALL ( 1166 calls) cegterg:upda : 10.92s CPU 10.93s WALL ( 1166 calls) cegterg:last : 4.92s CPU 4.94s WALL ( 288 calls) cdiaghg:chol : 3.35s CPU 3.48s WALL ( 1406 calls) cdiaghg:inve : 2.71s CPU 2.73s WALL ( 1406 calls) cdiaghg:para : 4.75s CPU 4.82s WALL ( 2812 calls) Called by h_psi: h_psi:vloc : 111.92s CPU 112.86s WALL ( 1454 calls) h_psi:vnl : 27.35s CPU 27.40s WALL ( 1454 calls) add_vuspsi : 14.36s CPU 14.45s WALL ( 1454 calls) General routines calbec : 17.32s CPU 17.29s WALL ( 1718 calls) fft : 0.09s CPU 0.09s WALL ( 211 calls) fftw : 124.22s CPU 124.94s WALL ( 546104 calls) Parallel routines fft_scatter : 38.26s CPU 38.39s WALL ( 546315 calls) PWSCF : 4m52.39s CPU 4m56.89s WALL This run was terminated on: 18:34:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=