Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 9 2 8150 1167 166 Max 33 10 3 8199 1212 211 Sum 2347 649 187 588681 85145 13277 bravais-lattice index = 14 lattice parameter (alat) = 7.3113 a.u. unit-cell volume = 2158.0353 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 7.311350 celldm(2)= 1.000000 celldm(3)= 6.375808 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 6.375808 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.156843 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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. # 4 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) In 13.00 114.81800 In( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0522810), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0522810), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0522810), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0522810), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0522810), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0522810), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0522810), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0522810), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.0522810), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.0522810), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.0522810), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.0522810), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 588681 G-vectors FFT dimensions: ( 60, 60, 375) Smooth grid: 85145 G-vectors FFT dimensions: ( 32, 32, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 306, 148) NL pseudopotentials 1.11 Mb ( 153, 476) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 8197) G-vector shells 0.03 Mb ( 4115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 306, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 123.98073, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 78.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs total energy = -990.44031503 Ry Harris-Foulkes estimate = -991.31151256 Ry estimated scf accuracy < 1.16006728 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 5.5 total cpu time spent up to now is 60.7 secs total energy = -986.74798486 Ry Harris-Foulkes estimate = -993.22875715 Ry estimated scf accuracy < 41.64783079 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 5.7 total cpu time spent up to now is 82.2 secs total energy = -990.85711587 Ry Harris-Foulkes estimate = -991.33552834 Ry estimated scf accuracy < 2.11706518 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 6.0 total cpu time spent up to now is 101.1 secs total energy = -990.88010203 Ry Harris-Foulkes estimate = -991.19292455 Ry estimated scf accuracy < 1.87705855 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 6.2 total cpu time spent up to now is 118.1 secs total energy = -991.05247288 Ry Harris-Foulkes estimate = -991.09296130 Ry estimated scf accuracy < 0.35517586 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.2 total cpu time spent up to now is 131.1 secs total energy = -991.03627872 Ry Harris-Foulkes estimate = -991.06051835 Ry estimated scf accuracy < 0.19158110 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 5.8 total cpu time spent up to now is 146.0 secs total energy = -991.02841496 Ry Harris-Foulkes estimate = -991.04033392 Ry estimated scf accuracy < 0.08325637 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-05, avg # of iterations = 8.8 total cpu time spent up to now is 164.4 secs total energy = -991.02810164 Ry Harris-Foulkes estimate = -991.03194402 Ry estimated scf accuracy < 0.01958617 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 7.6 total cpu time spent up to now is 182.4 secs total energy = -991.02865834 Ry Harris-Foulkes estimate = -991.02948640 Ry estimated scf accuracy < 0.00284153 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 7.8 total cpu time spent up to now is 202.6 secs total energy = -991.02915599 Ry Harris-Foulkes estimate = -991.02925515 Ry estimated scf accuracy < 0.00077821 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 1.2 total cpu time spent up to now is 214.1 secs total energy = -991.02918283 Ry Harris-Foulkes estimate = -991.02920188 Ry estimated scf accuracy < 0.00005832 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 228.3 secs total energy = -991.02919625 Ry Harris-Foulkes estimate = -991.02919816 Ry estimated scf accuracy < 0.00001577 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.2 total cpu time spent up to now is 239.8 secs total energy = -991.02919642 Ry Harris-Foulkes estimate = -991.02919716 Ry estimated scf accuracy < 0.00000387 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.2 total cpu time spent up to now is 252.3 secs total energy = -991.02919695 Ry Harris-Foulkes estimate = -991.02919697 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.7 total cpu time spent up to now is 270.0 secs total energy = -991.02919701 Ry Harris-Foulkes estimate = -991.02919703 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 1.2 total cpu time spent up to now is 281.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10701 PWs) bands (ev): -9.2036 -9.2036 -9.1942 -9.1942 -9.1170 -9.1170 -9.1165 -9.1165 -8.9702 -8.9702 -8.9700 -8.9700 -8.9627 -8.9627 -8.9619 -8.9619 -8.5551 -8.5551 -8.5529 -8.5529 -8.5090 -8.5090 -8.5030 -8.5030 -8.5017 -8.5017 -8.4778 -8.4778 -8.4562 -8.4562 -8.4558 -8.4558 -8.2818 -8.2818 -8.2731 -8.2731 -8.1171 -8.1171 -8.1157 -8.1157 -7.7178 -7.7178 -7.5158 -7.5158 -7.4966 -7.4966 -7.2596 -7.2596 -5.7328 -5.7328 -5.7016 -5.7016 -4.7848 -4.7848 -4.7551 -4.7551 -1.1071 -1.1071 -1.1070 -1.1070 -0.9886 -0.9886 -0.9834 -0.9834 -0.5502 -0.5502 -0.5418 -0.5418 -0.2278 -0.2278 -0.2197 -0.2197 -0.1962 -0.1962 -0.1960 -0.1960 0.9868 0.9868 1.3784 1.3784 1.4003 1.4003 2.0087 2.0087 3.5658 3.5658 3.7531 3.7531 3.8299 3.8299 3.8347 3.8347 3.8959 3.8959 3.9141 3.9141 3.9825 3.9825 3.9994 3.9994 4.0523 4.0523 4.3229 4.3229 4.7388 4.7388 5.6045 5.6045 6.2845 6.2845 6.2859 6.2859 6.3754 6.3754 6.3757 6.3757 6.4957 6.4957 6.9058 6.9058 6.9070 6.9070 6.9291 6.9291 6.9301 6.9301 6.9980 6.9980 7.2151 7.2151 7.3792 7.3792 9.9126 9.9126 10.1822 10.1822 10.5354 10.5354 10.6455 10.6455 10.7749 10.7749 10.7763 10.7763 10.8907 10.8907 11.0680 11.0681 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 0.9824 0.9824 0.9808 0.9808 0.9098 0.9098 0.9036 0.9036 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0523 ( 10682 PWs) bands (ev): -9.2036 -9.2036 -9.1942 -9.1942 -9.1170 -9.1170 -9.1165 -9.1165 -8.9702 -8.9702 -8.9700 -8.9700 -8.9626 -8.9626 -8.9619 -8.9619 -8.5551 -8.5551 -8.5529 -8.5529 -8.5090 -8.5090 -8.5030 -8.5030 -8.5017 -8.5017 -8.4778 -8.4778 -8.4562 -8.4562 -8.4557 -8.4557 -8.2819 -8.2819 -8.2731 -8.2731 -8.1171 -8.1171 -8.1157 -8.1157 -7.7177 -7.7177 -7.5192 -7.5192 -7.4930 -7.4930 -7.2599 -7.2599 -5.7267 -5.7267 -5.7079 -5.7079 -4.7779 -4.7779 -4.7617 -4.7617 -1.1071 -1.1071 -1.1070 -1.1070 -0.9874 -0.9874 -0.9845 -0.9845 -0.5482 -0.5482 -0.5437 -0.5437 -0.2260 -0.2260 -0.2216 -0.2216 -0.1961 -0.1961 -0.1960 -0.1960 1.0222 1.0222 1.1913 1.1913 1.6467 1.6467 1.8945 1.8945 3.7008 3.7008 3.7591 3.7591 3.8301 3.8301 3.8347 3.8347 3.8959 3.8959 3.9135 3.9135 3.9815 3.9815 3.9994 3.9994 4.0523 4.0523 4.0560 4.0560 5.0229 5.0229 5.4145 5.4145 6.2842 6.2842 6.2854 6.2854 6.3753 6.3753 6.3759 6.3759 6.6111 6.6111 6.9060 6.9060 6.9064 6.9064 6.9293 6.9293 6.9299 6.9299 6.9426 6.9426 7.1977 7.1977 7.3875 7.3875 9.9738 9.9738 10.1131 10.1131 10.5365 10.5365 10.6456 10.6456 10.7623 10.7623 10.7906 10.7906 10.8906 10.8906 11.0654 11.0655 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 0.9822 0.9822 0.9816 0.9816 0.9086 0.9086 0.9047 0.9047 0.7887 0.7887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 10667 PWs) bands (ev): -9.3214 -9.3214 -9.2209 -9.2209 -9.0813 -9.0813 -9.0342 -9.0342 -9.0100 -9.0100 -8.9871 -8.9871 -8.9523 -8.9523 -8.9292 -8.9292 -8.6723 -8.6723 -8.6083 -8.6083 -8.5351 -8.5351 -8.4972 -8.4972 -8.4869 -8.4869 -8.4583 -8.4583 -8.4577 -8.4577 -8.3521 -8.3521 -8.2915 -8.2915 -8.2170 -8.2170 -8.1311 -8.1311 -8.1250 -8.1250 -7.5005 -7.5005 -7.3324 -7.3324 -7.2705 -7.2705 -7.0883 -7.0883 -5.6018 -5.6018 -5.5726 -5.5726 -4.7880 -4.7880 -4.7622 -4.7622 -1.0697 -1.0697 -1.0677 -1.0677 -0.9465 -0.9465 -0.9343 -0.9343 -0.5007 -0.5007 -0.4901 -0.4901 -0.2210 -0.2210 -0.2174 -0.2174 -0.1904 -0.1904 -0.1886 -0.1886 1.0382 1.0382 1.2174 1.2174 1.4868 1.4868 1.6888 1.6888 2.7595 2.7595 2.8897 2.8897 2.9874 2.9874 3.3328 3.3328 3.5114 3.5114 3.6150 3.6150 3.6421 3.6421 3.7069 3.7069 3.8036 3.8036 4.2111 4.2111 5.0413 5.0413 5.4776 5.4776 5.5227 5.5227 5.6185 5.6185 6.0634 6.0634 6.0668 6.0668 6.2991 6.2991 6.3615 6.3615 6.9280 6.9280 6.9297 6.9297 7.5383 7.5383 7.7278 7.7278 8.0376 8.0376 8.1754 8.1754 10.0954 10.0954 10.2170 10.2170 10.4484 10.4484 10.5324 10.5324 10.7230 10.7230 10.9498 10.9498 11.1035 11.1035 11.3171 11.3173 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 0.9159 0.9159 0.9062 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0523 ( 10651 PWs) bands (ev): -9.3214 -9.3214 -9.2209 -9.2209 -9.0813 -9.0813 -9.0342 -9.0342 -9.0100 -9.0100 -8.9871 -8.9871 -8.9523 -8.9523 -8.9292 -8.9292 -8.6723 -8.6723 -8.6083 -8.6083 -8.5351 -8.5351 -8.4972 -8.4972 -8.4869 -8.4869 -8.4583 -8.4583 -8.4576 -8.4576 -8.3520 -8.3520 -8.2915 -8.2915 -8.2169 -8.2169 -8.1311 -8.1311 -8.1250 -8.1250 -7.5004 -7.5004 -7.3333 -7.3333 -7.2693 -7.2693 -7.0886 -7.0886 -5.5966 -5.5966 -5.5780 -5.5780 -4.7823 -4.7823 -4.7676 -4.7676 -1.0695 -1.0695 -1.0678 -1.0678 -0.9464 -0.9464 -0.9343 -0.9343 -0.5005 -0.5005 -0.4902 -0.4902 -0.2199 -0.2199 -0.2182 -0.2182 -0.1909 -0.1909 -0.1881 -0.1881 1.0699 1.0699 1.1556 1.1556 1.5537 1.5537 1.6531 1.6531 2.7590 2.7590 2.8895 2.8895 3.0073 3.0073 3.2547 3.2547 3.5122 3.5122 3.6220 3.6220 3.7054 3.7054 3.7469 3.7469 3.8044 3.8044 4.1373 4.1373 5.0948 5.0948 5.3921 5.3921 5.5859 5.5859 5.6095 5.6095 6.0629 6.0629 6.0671 6.0671 6.2770 6.2770 6.3804 6.3804 6.9277 6.9277 6.9300 6.9300 7.5568 7.5568 7.7121 7.7121 8.0284 8.0284 8.1799 8.1799 10.1357 10.1357 10.2354 10.2354 10.3553 10.3553 10.5881 10.5881 10.7520 10.7520 10.8534 10.8534 11.1036 11.1036 11.3182 11.3182 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 0.9176 0.9176 0.9041 0.9041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 10609 PWs) bands (ev): -9.4167 -9.4167 -9.3278 -9.3278 -9.0446 -9.0446 -9.0431 -9.0431 -9.0139 -9.0139 -9.0054 -9.0054 -8.9402 -8.9402 -8.9226 -8.9226 -8.6427 -8.6427 -8.6242 -8.6242 -8.5564 -8.5564 -8.4822 -8.4822 -8.4762 -8.4762 -8.4598 -8.4598 -8.4579 -8.4579 -8.4052 -8.4052 -8.2151 -8.2151 -8.1879 -8.1879 -8.1436 -8.1436 -8.1252 -8.1252 -6.9132 -6.9132 -6.8673 -6.8673 -6.7165 -6.7165 -6.6606 -6.6606 -5.2856 -5.2856 -5.2647 -5.2647 -4.8070 -4.8070 -4.7920 -4.7920 -1.0172 -1.0172 -1.0147 -1.0147 -0.8214 -0.8214 -0.8092 -0.8092 -0.4275 -0.4275 -0.4245 -0.4245 -0.1946 -0.1946 -0.1879 -0.1879 -0.1509 -0.1509 -0.1493 -0.1493 0.3164 0.3164 0.5142 0.5142 0.5619 0.5619 0.7888 0.7888 2.0004 2.0004 2.3896 2.3896 2.5927 2.5927 2.9751 2.9751 3.0227 3.0227 3.1706 3.1706 3.1988 3.1988 3.3813 3.3813 3.5245 3.5245 3.6805 3.6805 4.3918 4.3918 4.4434 4.4434 5.0085 5.0085 5.0992 5.0992 5.5159 5.5159 5.5397 5.5397 5.5503 5.5503 5.6398 5.6398 6.9038 6.9038 6.9098 6.9098 7.9211 7.9211 8.0669 8.0669 8.4327 8.4327 8.5709 8.5709 9.7118 9.7118 9.9323 9.9323 10.4490 10.4490 10.5413 10.5413 11.0052 11.0052 11.1226 11.1226 11.9287 11.9288 11.9612 11.9612 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 0.9848 0.9848 0.9765 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0523 ( 10614 PWs) bands (ev): -9.4167 -9.4167 -9.3278 -9.3278 -9.0446 -9.0446 -9.0431 -9.0431 -9.0139 -9.0139 -9.0054 -9.0054 -8.9402 -8.9402 -8.9226 -8.9226 -8.6427 -8.6427 -8.6242 -8.6242 -8.5564 -8.5564 -8.4822 -8.4822 -8.4762 -8.4762 -8.4598 -8.4598 -8.4579 -8.4579 -8.4052 -8.4052 -8.2151 -8.2151 -8.1879 -8.1879 -8.1436 -8.1436 -8.1252 -8.1252 -6.9131 -6.9131 -6.8676 -6.8676 -6.7160 -6.7160 -6.6609 -6.6609 -5.2836 -5.2836 -5.2668 -5.2668 -4.8051 -4.8051 -4.7938 -4.7938 -1.0172 -1.0172 -1.0147 -1.0147 -0.8214 -0.8214 -0.8093 -0.8093 -0.4280 -0.4280 -0.4240 -0.4240 -0.1972 -0.1972 -0.1845 -0.1845 -0.1534 -0.1534 -0.1477 -0.1477 0.3418 0.3418 0.4297 0.4297 0.6452 0.6452 0.7651 0.7651 2.0075 2.0075 2.3516 2.3516 2.6061 2.6061 2.9742 2.9742 3.1584 3.1584 3.1739 3.1739 3.2058 3.2058 3.2888 3.2888 3.3818 3.3818 3.8078 3.8078 4.3186 4.3186 4.4968 4.4968 5.0270 5.0270 5.0891 5.0891 5.4961 5.4961 5.5376 5.5376 5.5491 5.5491 5.6534 5.6534 6.9062 6.9062 6.9075 6.9075 7.9145 7.9145 8.0785 8.0785 8.4272 8.4272 8.5707 8.5707 9.7347 9.7347 9.9150 9.9150 10.4015 10.4015 10.5797 10.5797 10.9993 10.9993 11.1502 11.1502 11.8133 11.8133 12.0484 12.0485 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 0.9819 0.9819 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 10644 PWs) bands (ev): -9.4565 -9.4565 -9.4239 -9.4239 -9.0548 -9.0548 -9.0424 -9.0424 -9.0241 -9.0241 -9.0139 -9.0139 -8.9325 -8.9325 -8.9272 -8.9272 -8.6068 -8.6068 -8.5817 -8.5817 -8.5382 -8.5382 -8.4759 -8.4759 -8.4740 -8.4740 -8.4597 -8.4597 -8.4571 -8.4571 -8.4555 -8.4555 -8.1928 -8.1928 -8.1867 -8.1867 -8.1294 -8.1294 -8.1174 -8.1174 -6.3890 -6.3890 -6.2862 -6.2862 -6.2551 -6.2551 -6.1550 -6.1550 -5.0257 -5.0257 -5.0194 -5.0194 -4.8396 -4.8396 -4.8374 -4.8374 -1.0327 -1.0327 -1.0181 -1.0181 -0.8774 -0.8774 -0.8170 -0.8170 -0.6719 -0.6719 -0.5381 -0.5381 -0.5277 -0.5277 -0.4889 -0.4889 -0.3324 -0.3324 -0.3149 -0.3149 -0.0716 -0.0716 -0.0698 -0.0698 0.2003 0.2003 0.2217 0.2217 2.2950 2.2950 2.4330 2.4330 2.6059 2.6059 2.6512 2.6512 2.8331 2.8331 2.8664 2.8664 2.9363 2.9363 3.0888 3.0888 3.3553 3.3553 3.3952 3.3952 3.5758 3.5758 3.9862 3.9862 4.6819 4.6819 4.8102 4.8102 5.0589 5.0589 5.1575 5.1575 5.1626 5.1626 5.2184 5.2184 6.8695 6.8695 6.8799 6.8799 7.6847 7.6847 7.9172 7.9172 8.1691 8.1691 8.3452 8.3452 9.4133 9.4133 9.5251 9.5251 10.2128 10.2128 10.2577 10.2577 10.4629 10.4629 10.8068 10.8068 12.3342 12.3343 12.6001 12.6002 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 0.9988 0.9988 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0523 ( 10649 PWs) bands (ev): -9.4565 -9.4565 -9.4239 -9.4239 -9.0548 -9.0548 -9.0424 -9.0424 -9.0241 -9.0241 -9.0139 -9.0139 -8.9325 -8.9325 -8.9272 -8.9272 -8.6068 -8.6068 -8.5817 -8.5817 -8.5382 -8.5382 -8.4759 -8.4759 -8.4740 -8.4740 -8.4597 -8.4597 -8.4570 -8.4570 -8.4555 -8.4555 -8.1928 -8.1928 -8.1867 -8.1867 -8.1294 -8.1294 -8.1174 -8.1174 -6.3890 -6.3890 -6.2862 -6.2862 -6.2551 -6.2551 -6.1550 -6.1550 -5.0259 -5.0259 -5.0192 -5.0192 -4.8398 -4.8398 -4.8371 -4.8371 -1.0273 -1.0273 -1.0229 -1.0229 -0.8669 -0.8669 -0.8409 -0.8409 -0.6273 -0.6273 -0.5842 -0.5842 -0.5191 -0.5191 -0.4855 -0.4855 -0.3289 -0.3289 -0.3166 -0.3166 -0.0717 -0.0717 -0.0696 -0.0696 0.2027 0.2027 0.2195 0.2195 2.2988 2.2988 2.4060 2.4060 2.6074 2.6074 2.7406 2.7406 2.8294 2.8294 2.8585 2.8585 2.8696 2.8696 3.0884 3.0884 3.2950 3.2950 3.4143 3.4143 3.6801 3.6801 3.9384 3.9384 4.6207 4.6207 4.8658 4.8658 5.1000 5.1000 5.1486 5.1486 5.1619 5.1619 5.1885 5.1885 6.8728 6.8728 6.8765 6.8765 7.6723 7.6723 7.9372 7.9372 8.1708 8.1708 8.3370 8.3370 9.3922 9.3922 9.5310 9.5310 10.1896 10.1896 10.3032 10.3032 10.5726 10.5726 10.6736 10.6736 12.3733 12.3733 12.5408 12.5409 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 0.9984 0.9984 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 10624 PWs) bands (ev): -9.4069 -9.4069 -9.2751 -9.2751 -9.0566 -9.0566 -9.0422 -9.0422 -9.0056 -9.0056 -8.9965 -8.9965 -8.9448 -8.9448 -8.9222 -8.9222 -8.6889 -8.6889 -8.6321 -8.6321 -8.5402 -8.5402 -8.4909 -8.4909 -8.4762 -8.4762 -8.4605 -8.4605 -8.4579 -8.4579 -8.3633 -8.3633 -8.2455 -8.2455 -8.1863 -8.1863 -8.1432 -8.1432 -8.1302 -8.1302 -7.0916 -7.0916 -7.0071 -7.0071 -6.8805 -6.8805 -6.7873 -6.7873 -5.3765 -5.3765 -5.3522 -5.3522 -4.7996 -4.7996 -4.7809 -4.7809 -1.0197 -1.0197 -1.0136 -1.0136 -0.8653 -0.8653 -0.8521 -0.8521 -0.4265 -0.4265 -0.4179 -0.4179 -0.2342 -0.2342 -0.2278 -0.2278 -0.1447 -0.1447 -0.1382 -0.1382 0.6625 0.6625 0.8218 0.8218 0.9337 0.9337 1.1698 1.1698 2.0601 2.0601 2.4293 2.4293 2.6240 2.6240 2.8470 2.8470 3.0501 3.0501 3.0761 3.0761 3.2702 3.2702 3.3410 3.3410 3.4787 3.4787 3.9069 3.9069 4.8492 4.8492 4.9818 4.9818 5.0145 5.0145 5.1115 5.1115 5.1921 5.1921 5.2682 5.2682 6.3424 6.3424 6.3575 6.3575 6.4776 6.4776 6.5539 6.5539 8.3562 8.3562 8.3775 8.3775 8.9328 8.9328 8.9892 8.9892 10.0428 10.0428 10.0919 10.0919 10.3519 10.3519 10.4682 10.4682 10.4984 10.4984 11.0475 11.0475 11.2175 11.2175 11.4491 11.4491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.0523 ( 10634 PWs) bands (ev): -9.4069 -9.4069 -9.2751 -9.2751 -9.0566 -9.0566 -9.0422 -9.0422 -9.0056 -9.0056 -8.9965 -8.9965 -8.9448 -8.9448 -8.9222 -8.9222 -8.6889 -8.6889 -8.6321 -8.6321 -8.5402 -8.5402 -8.4909 -8.4909 -8.4763 -8.4763 -8.4605 -8.4605 -8.4579 -8.4579 -8.3633 -8.3633 -8.2455 -8.2455 -8.1863 -8.1863 -8.1433 -8.1433 -8.1302 -8.1302 -7.0915 -7.0915 -7.0075 -7.0075 -6.8799 -6.8799 -6.7876 -6.7876 -5.3727 -5.3727 -5.3563 -5.3563 -4.7956 -4.7956 -4.7847 -4.7847 -1.0197 -1.0197 -1.0137 -1.0137 -0.8653 -0.8653 -0.8522 -0.8522 -0.4265 -0.4265 -0.4179 -0.4179 -0.2342 -0.2342 -0.2278 -0.2278 -0.1447 -0.1447 -0.1382 -0.1382 0.6811 0.6811 0.7639 0.7639 1.0062 1.0062 1.1359 1.1359 2.0620 2.0620 2.3700 2.3700 2.7531 2.7531 2.8514 2.8514 3.0447 3.0447 3.0742 3.0742 3.1414 3.1414 3.2815 3.2815 3.6494 3.6494 3.8557 3.8557 4.8541 4.8541 4.9415 4.9415 5.0637 5.0637 5.1241 5.1241 5.1859 5.1859 5.2469 5.2469 6.3453 6.3453 6.3561 6.3561 6.4965 6.4965 6.5350 6.5350 8.3564 8.3564 8.3770 8.3770 8.9340 8.9340 8.9890 8.9890 10.0391 10.0391 10.0751 10.0751 10.3533 10.3533 10.4800 10.4800 10.5921 10.5921 10.8578 10.8578 11.3193 11.3193 11.4194 11.4194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 10628 PWs) bands (ev): -9.4818 -9.4818 -9.3443 -9.3443 -9.0705 -9.0705 -9.0321 -9.0321 -9.0094 -9.0094 -9.0088 -9.0088 -8.9380 -8.9380 -8.9242 -8.9242 -8.6464 -8.6464 -8.6401 -8.6401 -8.5476 -8.5476 -8.4873 -8.4873 -8.4690 -8.4690 -8.4594 -8.4594 -8.4567 -8.4567 -8.3749 -8.3749 -8.2213 -8.2213 -8.1677 -8.1677 -8.1429 -8.1429 -8.1248 -8.1248 -6.5169 -6.5169 -6.4603 -6.4603 -6.3546 -6.3546 -6.2941 -6.2941 -5.0798 -5.0798 -5.0677 -5.0677 -4.8294 -4.8294 -4.8229 -4.8229 -0.9780 -0.9780 -0.9718 -0.9718 -0.7991 -0.7991 -0.7776 -0.7776 -0.4386 -0.4386 -0.4313 -0.4313 -0.3148 -0.3148 -0.3106 -0.3106 -0.1835 -0.1835 -0.1490 -0.1490 -0.0752 -0.0752 -0.0111 -0.0111 0.2169 0.2169 0.2981 0.2981 2.0795 2.0795 2.2174 2.2174 2.3787 2.3787 2.4295 2.4295 2.5505 2.5505 2.7812 2.7812 2.8353 2.8353 3.0110 3.0110 3.4146 3.4146 3.5815 3.5815 3.9954 3.9954 4.1367 4.1367 4.6086 4.6086 4.6902 4.6902 4.7757 4.7757 4.9477 4.9477 5.7282 5.7282 5.7732 5.7732 6.4180 6.4180 6.4259 6.4259 8.4530 8.4530 8.6686 8.6686 9.0776 9.0776 9.2422 9.2422 9.9348 9.9348 9.9562 9.9562 10.3020 10.3020 10.4687 10.4687 10.9724 10.9724 11.2077 11.2077 11.4360 11.4360 11.6033 11.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0523 ( 10635 PWs) bands (ev): -9.4818 -9.4818 -9.3443 -9.3443 -9.0705 -9.0705 -9.0321 -9.0321 -9.0094 -9.0094 -9.0088 -9.0088 -8.9380 -8.9380 -8.9242 -8.9242 -8.6464 -8.6464 -8.6401 -8.6401 -8.5476 -8.5476 -8.4873 -8.4873 -8.4690 -8.4690 -8.4594 -8.4594 -8.4568 -8.4568 -8.3749 -8.3749 -8.2213 -8.2213 -8.1677 -8.1677 -8.1429 -8.1429 -8.1248 -8.1248 -6.5168 -6.5168 -6.4603 -6.4603 -6.3545 -6.3545 -6.2942 -6.2942 -5.0795 -5.0795 -5.0680 -5.0680 -4.8292 -4.8292 -4.8232 -4.8232 -0.9781 -0.9781 -0.9718 -0.9718 -0.7939 -0.7939 -0.7836 -0.7836 -0.4419 -0.4419 -0.4267 -0.4267 -0.3244 -0.3244 -0.3006 -0.3006 -0.1735 -0.1735 -0.1556 -0.1556 -0.0678 -0.0678 -0.0317 -0.0317 0.2405 0.2405 0.2834 0.2834 2.0806 2.0806 2.2160 2.2160 2.3712 2.3712 2.4419 2.4419 2.5747 2.5747 2.6984 2.6984 2.8409 2.8409 3.1363 3.1363 3.2849 3.2849 3.6585 3.6585 3.9404 3.9404 4.1680 4.1680 4.6300 4.6300 4.6541 4.6541 4.8040 4.8040 4.9335 4.9335 5.7214 5.7214 5.7787 5.7787 6.4103 6.4103 6.4356 6.4356 8.4405 8.4405 8.6889 8.6889 9.0704 9.0704 9.2447 9.2447 9.8170 9.8170 10.0924 10.0924 10.3416 10.3416 10.4053 10.4053 11.0338 11.0339 11.1203 11.1203 11.4116 11.4116 11.6976 11.6976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 10636 PWs) bands (ev): -9.5092 -9.5092 -9.3768 -9.3768 -9.0808 -9.0808 -9.0228 -9.0228 -9.0167 -9.0167 -9.0109 -9.0109 -8.9355 -8.9355 -8.9256 -8.9256 -8.6390 -8.6390 -8.6190 -8.6190 -8.5527 -8.5527 -8.4855 -8.4855 -8.4676 -8.4676 -8.4572 -8.4572 -8.4558 -8.4558 -8.3850 -8.3850 -8.2140 -8.2140 -8.1671 -8.1671 -8.1336 -8.1336 -8.1192 -8.1192 -6.2334 -6.2334 -6.1405 -6.1405 -6.0809 -6.0809 -5.9749 -5.9749 -4.9658 -4.9658 -4.9633 -4.9633 -4.8449 -4.8449 -4.8430 -4.8430 -1.0224 -1.0224 -0.9923 -0.9923 -0.9027 -0.9027 -0.8631 -0.8631 -0.7222 -0.7222 -0.6349 -0.6349 -0.5547 -0.5547 -0.5229 -0.5229 -0.2746 -0.2746 -0.2577 -0.2577 -0.0759 -0.0759 -0.0754 -0.0754 0.1900 0.1900 0.2065 0.2065 1.8152 1.8152 2.0422 2.0422 2.1269 2.1269 2.3254 2.3254 2.6141 2.6141 2.6485 2.6485 2.9360 2.9360 3.1225 3.1225 3.3693 3.3693 3.4867 3.4867 3.5351 3.5351 3.8933 3.8933 4.3257 4.3257 4.5280 4.5280 4.7129 4.7129 4.8086 4.8086 5.4336 5.4336 5.4412 5.4412 6.3543 6.3543 6.4131 6.4131 8.3681 8.3681 8.6649 8.6649 8.9124 8.9124 9.1538 9.1538 9.6997 9.6997 9.8159 9.8159 10.0465 10.0465 10.2678 10.2678 10.7519 10.7519 11.1248 11.1248 11.6319 11.6319 11.9770 11.9770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.0523 ( 10626 PWs) bands (ev): -9.5092 -9.5092 -9.3768 -9.3768 -9.0808 -9.0808 -9.0228 -9.0228 -9.0167 -9.0167 -9.0109 -9.0109 -8.9355 -8.9355 -8.9256 -8.9256 -8.6390 -8.6390 -8.6190 -8.6190 -8.5527 -8.5527 -8.4854 -8.4854 -8.4675 -8.4675 -8.4572 -8.4572 -8.4558 -8.4558 -8.3850 -8.3850 -8.2140 -8.2140 -8.1671 -8.1671 -8.1336 -8.1336 -8.1192 -8.1192 -6.2334 -6.2334 -6.1405 -6.1405 -6.0809 -6.0809 -5.9749 -5.9749 -4.9659 -4.9659 -4.9633 -4.9633 -4.8449 -4.8449 -4.8430 -4.8430 -1.0197 -1.0197 -0.9947 -0.9947 -0.9003 -0.9003 -0.8712 -0.8712 -0.6995 -0.6995 -0.6571 -0.6571 -0.5479 -0.5479 -0.5248 -0.5248 -0.2745 -0.2745 -0.2577 -0.2577 -0.0759 -0.0759 -0.0753 -0.0753 0.1928 0.1928 0.2038 0.2038 1.8155 1.8155 2.0353 2.0353 2.1414 2.1414 2.3142 2.3142 2.5904 2.5904 2.6681 2.6681 2.9831 2.9831 3.1081 3.1081 3.3391 3.3391 3.4044 3.4044 3.6228 3.6228 3.8929 3.8929 4.3728 4.3728 4.4744 4.4744 4.7355 4.7355 4.7869 4.7869 5.4368 5.4368 5.4417 5.4417 6.3706 6.3706 6.4003 6.4003 8.3580 8.3580 8.6787 8.6787 8.9012 8.9012 9.1471 9.1471 9.7285 9.7285 9.8170 9.8170 10.0577 10.0577 10.2278 10.2278 10.8318 10.8318 11.0139 11.0139 11.7225 11.7225 11.9022 11.9022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 10606 PWs) bands (ev): -9.5312 -9.5312 -9.3387 -9.3387 -9.0922 -9.0922 -9.0196 -9.0196 -9.0085 -9.0085 -8.9982 -8.9982 -8.9393 -8.9393 -8.9239 -8.9239 -8.6818 -8.6818 -8.6603 -8.6603 -8.5329 -8.5329 -8.4941 -8.4941 -8.4640 -8.4640 -8.4582 -8.4582 -8.4573 -8.4573 -8.3387 -8.3387 -8.2308 -8.2308 -8.1490 -8.1490 -8.1427 -8.1427 -8.1285 -8.1285 -6.1673 -6.1673 -6.0941 -6.0941 -6.0002 -6.0002 -5.8951 -5.8951 -4.9422 -4.9422 -4.9373 -4.9373 -4.8420 -4.8420 -4.8390 -4.8390 -0.9407 -0.9407 -0.9243 -0.9243 -0.8577 -0.8577 -0.8406 -0.8406 -0.6164 -0.6164 -0.5860 -0.5860 -0.5088 -0.5088 -0.4927 -0.4927 -0.1372 -0.1372 -0.1285 -0.1285 -0.0929 -0.0929 -0.0850 -0.0850 0.1320 0.1320 0.1496 0.1496 1.2196 1.2196 1.5013 1.5013 1.6063 1.6063 1.8703 1.8703 2.7174 2.7174 2.7373 2.7373 2.9520 2.9520 3.2421 3.2421 3.4049 3.4049 3.4697 3.4697 3.7140 3.7140 3.7723 3.7723 4.0653 4.0653 4.1822 4.1822 4.6991 4.6991 4.7371 4.7371 5.6233 5.6233 5.6525 5.6525 5.8150 5.8150 5.8973 5.8973 9.0915 9.0915 9.1969 9.1969 9.7812 9.7812 9.7950 9.7950 9.9187 9.9187 10.2903 10.2903 10.4295 10.4295 10.8794 10.8794 11.2429 11.2429 11.5482 11.5482 11.6280 11.6280 11.9537 11.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0523 ( 10628 PWs) bands (ev): -9.5312 -9.5312 -9.3387 -9.3387 -9.0922 -9.0922 -9.0196 -9.0196 -9.0085 -9.0085 -8.9983 -8.9983 -8.9393 -8.9393 -8.9239 -8.9239 -8.6819 -8.6819 -8.6603 -8.6603 -8.5329 -8.5329 -8.4941 -8.4941 -8.4640 -8.4640 -8.4582 -8.4582 -8.4573 -8.4573 -8.3387 -8.3387 -8.2308 -8.2308 -8.1491 -8.1491 -8.1427 -8.1427 -8.1285 -8.1285 -6.1673 -6.1673 -6.0941 -6.0941 -6.0002 -6.0002 -5.8951 -5.8951 -4.9422 -4.9422 -4.9373 -4.9373 -4.8421 -4.8421 -4.8390 -4.8390 -0.9407 -0.9407 -0.9245 -0.9245 -0.8543 -0.8543 -0.8445 -0.8445 -0.6098 -0.6098 -0.5930 -0.5930 -0.5070 -0.5070 -0.4936 -0.4936 -0.1372 -0.1372 -0.1285 -0.1285 -0.0924 -0.0924 -0.0857 -0.0857 0.1348 0.1348 0.1469 0.1469 1.2196 1.2196 1.5002 1.5002 1.6079 1.6079 1.8696 1.8696 2.7214 2.7214 2.7325 2.7325 2.9596 2.9596 3.2015 3.2015 3.4764 3.4764 3.4961 3.4961 3.6201 3.6201 3.7773 3.7773 4.1042 4.1042 4.1736 4.1736 4.7046 4.7046 4.7251 4.7251 5.6071 5.6071 5.6725 5.6725 5.8212 5.8212 5.8884 5.8884 9.0811 9.0811 9.2092 9.2092 9.7857 9.7857 9.8245 9.8245 9.9393 9.9393 10.0984 10.0984 10.6397 10.6397 10.8291 10.8291 11.2714 11.2714 11.3944 11.3944 11.7997 11.7997 11.8873 11.8874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0523 ( 10651 PWs) bands (ev): -9.3214 -9.3214 -9.2209 -9.2209 -9.0813 -9.0813 -9.0342 -9.0342 -9.0100 -9.0100 -8.9871 -8.9871 -8.9523 -8.9523 -8.9292 -8.9292 -8.6723 -8.6723 -8.6083 -8.6083 -8.5351 -8.5351 -8.4972 -8.4972 -8.4869 -8.4869 -8.4583 -8.4583 -8.4576 -8.4576 -8.3520 -8.3520 -8.2915 -8.2915 -8.2170 -8.2170 -8.1311 -8.1311 -8.1250 -8.1250 -7.5004 -7.5004 -7.3333 -7.3333 -7.2693 -7.2693 -7.0886 -7.0886 -5.5963 -5.5963 -5.5783 -5.5783 -4.7819 -4.7819 -4.7680 -4.7680 -1.0697 -1.0697 -1.0676 -1.0676 -0.9464 -0.9464 -0.9343 -0.9343 -0.5004 -0.5004 -0.4903 -0.4903 -0.2212 -0.2212 -0.2170 -0.2170 -0.1907 -0.1907 -0.1884 -0.1884 1.0639 1.0639 1.1654 1.1654 1.5384 1.5384 1.6648 1.6648 2.7589 2.7589 2.8894 2.8894 3.0380 3.0380 3.1915 3.1915 3.5119 3.5119 3.6218 3.6218 3.7052 3.7052 3.8031 3.8031 3.8706 3.8706 4.0271 4.0271 5.2026 5.2026 5.2998 5.2998 5.5705 5.5705 5.6203 5.6203 6.0631 6.0631 6.0668 6.0668 6.3121 6.3121 6.3568 6.3568 6.9278 6.9278 6.9299 6.9299 7.5569 7.5569 7.7069 7.7069 8.0331 8.0331 8.1800 8.1800 10.0765 10.0765 10.2645 10.2645 10.4328 10.4328 10.6055 10.6055 10.6857 10.6857 10.8413 10.8413 11.1032 11.1032 11.3222 11.3222 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 0.9172 0.9172 0.9046 0.9046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0523 ( 10614 PWs) bands (ev): -9.4167 -9.4167 -9.3278 -9.3278 -9.0446 -9.0446 -9.0431 -9.0431 -9.0139 -9.0139 -9.0054 -9.0054 -8.9402 -8.9402 -8.9226 -8.9226 -8.6427 -8.6427 -8.6242 -8.6242 -8.5564 -8.5564 -8.4822 -8.4822 -8.4762 -8.4762 -8.4598 -8.4598 -8.4579 -8.4579 -8.4052 -8.4052 -8.2151 -8.2151 -8.1879 -8.1879 -8.1436 -8.1436 -8.1252 -8.1252 -6.9130 -6.9130 -6.8677 -6.8677 -6.7158 -6.7158 -6.6611 -6.6611 -5.2820 -5.2820 -5.2685 -5.2685 -4.8029 -4.8029 -4.7959 -4.7959 -1.0172 -1.0172 -1.0148 -1.0148 -0.8214 -0.8214 -0.8093 -0.8093 -0.4279 -0.4279 -0.4241 -0.4241 -0.1953 -0.1953 -0.1871 -0.1871 -0.1530 -0.1530 -0.1475 -0.1475 0.3454 0.3454 0.4224 0.4224 0.6564 0.6564 0.7579 0.7579 2.0123 2.0123 2.2997 2.2997 2.7898 2.7898 2.8992 2.8992 2.9791 2.9791 3.1714 3.1714 3.1980 3.1980 3.3806 3.3806 3.4386 3.4386 3.7897 3.7897 4.3451 4.3451 4.4711 4.4711 4.9784 4.9784 5.1250 5.1250 5.5282 5.5282 5.5352 5.5352 5.5703 5.5703 5.6118 5.6118 6.9036 6.9036 6.9101 6.9101 7.9237 7.9237 8.0667 8.0667 8.4293 8.4293 8.5759 8.5759 9.6464 9.6464 10.0716 10.0716 10.3223 10.3223 10.5916 10.5916 10.9406 10.9406 11.2069 11.2069 11.8132 11.8132 12.0649 12.0653 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 0.9850 0.9850 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0523 ( 10649 PWs) bands (ev): -9.4565 -9.4565 -9.4239 -9.4239 -9.0548 -9.0548 -9.0424 -9.0424 -9.0241 -9.0241 -9.0139 -9.0139 -8.9325 -8.9325 -8.9272 -8.9272 -8.6068 -8.6068 -8.5817 -8.5817 -8.5382 -8.5382 -8.4759 -8.4759 -8.4740 -8.4740 -8.4597 -8.4597 -8.4571 -8.4571 -8.4555 -8.4555 -8.1928 -8.1928 -8.1867 -8.1867 -8.1294 -8.1294 -8.1174 -8.1174 -6.3890 -6.3890 -6.2863 -6.2863 -6.2551 -6.2551 -6.1550 -6.1550 -5.0258 -5.0258 -5.0193 -5.0193 -4.8397 -4.8397 -4.8372 -4.8372 -1.0337 -1.0337 -1.0169 -1.0169 -0.8729 -0.8729 -0.8276 -0.8276 -0.6518 -0.6518 -0.5723 -0.5723 -0.5113 -0.5113 -0.4849 -0.4849 -0.3354 -0.3354 -0.3127 -0.3127 -0.0720 -0.0720 -0.0694 -0.0694 0.2063 0.2063 0.2160 0.2160 2.2858 2.2858 2.4592 2.4592 2.5984 2.5984 2.6205 2.6205 2.8350 2.8350 2.8673 2.8673 3.0206 3.0206 3.0879 3.0879 3.2076 3.2076 3.3964 3.3964 3.7183 3.7183 3.9186 3.9186 4.6956 4.6956 4.8274 4.8274 5.0044 5.0044 5.1578 5.1578 5.1596 5.1596 5.2512 5.2512 6.8713 6.8713 6.8780 6.8780 7.6807 7.6807 7.9338 7.9338 8.1550 8.1550 8.3452 8.3452 9.3518 9.3518 9.6040 9.6040 10.1522 10.1522 10.3102 10.3102 10.5010 10.5010 10.7502 10.7502 12.3600 12.3600 12.5471 12.5472 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 0.9986 0.9986 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.0523 ( 10635 PWs) bands (ev): -9.4818 -9.4818 -9.3443 -9.3443 -9.0705 -9.0705 -9.0321 -9.0321 -9.0094 -9.0094 -9.0088 -9.0088 -8.9380 -8.9380 -8.9242 -8.9242 -8.6464 -8.6464 -8.6401 -8.6401 -8.5476 -8.5476 -8.4873 -8.4873 -8.4690 -8.4690 -8.4594 -8.4594 -8.4568 -8.4568 -8.3749 -8.3749 -8.2213 -8.2213 -8.1677 -8.1677 -8.1429 -8.1429 -8.1248 -8.1248 -6.5168 -6.5168 -6.4604 -6.4604 -6.3545 -6.3545 -6.2942 -6.2942 -5.0787 -5.0787 -5.0688 -5.0688 -4.8281 -4.8281 -4.8242 -4.8242 -0.9782 -0.9782 -0.9717 -0.9717 -0.7964 -0.7964 -0.7807 -0.7807 -0.4382 -0.4382 -0.4297 -0.4297 -0.3253 -0.3253 -0.3032 -0.3032 -0.1721 -0.1721 -0.1547 -0.1547 -0.0635 -0.0635 -0.0360 -0.0360 0.2439 0.2439 0.2801 0.2801 2.0797 2.0797 2.2284 2.2284 2.3433 2.3433 2.4798 2.4798 2.5145 2.5145 2.7346 2.7346 2.9067 2.9067 3.0412 3.0412 3.3168 3.3168 3.6332 3.6332 4.0184 4.0184 4.1146 4.1146 4.5938 4.5938 4.6801 4.6801 4.8531 4.8531 4.8956 4.8956 5.7000 5.7000 5.8007 5.8007 6.4062 6.4062 6.4387 6.4387 8.4491 8.4491 8.6772 8.6772 9.0636 9.0636 9.2529 9.2529 9.8193 9.8193 10.1443 10.1443 10.2422 10.2422 10.4606 10.4606 10.9257 10.9257 11.2448 11.2448 11.4798 11.4798 11.5928 11.5928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9605 ev ! total energy = -991.02919701 Ry Harris-Foulkes estimate = -991.02919702 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -450.56207575 Ry hartree contribution = 314.50917231 Ry xc contribution = -266.33266020 Ry ewald contribution = -588.64338339 Ry smearing contrib. (-TS) = -0.00024999 Ry convergence has been achieved in 16 iterations Writing output data file CdInGaS4.save init_run : 5.84s CPU 6.27s WALL ( 1 calls) electrons : 257.80s CPU 268.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.18s CPU 4.26s WALL ( 1 calls) potinit : 0.18s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 213.42s CPU 215.38s WALL ( 17 calls) sum_band : 36.57s CPU 41.19s WALL ( 17 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 17 calls) v_h : 0.04s CPU 0.03s WALL ( 17 calls) v_xc : 0.31s CPU 0.32s WALL ( 17 calls) newd : 7.34s CPU 11.74s WALL ( 17 calls) mix_rho : 0.22s CPU 0.22s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 700 calls) cegterg : 206.46s CPU 208.12s WALL ( 340 calls) Called by sum_band: sum_band:bec : 5.72s CPU 5.76s WALL ( 340 calls) addusdens : 5.76s CPU 9.97s WALL ( 17 calls) Called by *egterg: h_psi : 109.22s CPU 110.79s WALL ( 1855 calls) s_psi : 17.30s CPU 17.26s WALL ( 1855 calls) g_psi : 0.10s CPU 0.12s WALL ( 1495 calls) cdiaghg : 61.22s CPU 61.38s WALL ( 1815 calls) cegterg:over : 8.30s CPU 8.26s WALL ( 1495 calls) cegterg:upda : 5.65s CPU 5.67s WALL ( 1495 calls) cegterg:last : 2.44s CPU 2.36s WALL ( 340 calls) cdiaghg:chol : 2.86s CPU 2.93s WALL ( 1815 calls) cdiaghg:inve : 2.28s CPU 2.29s WALL ( 1815 calls) cdiaghg:para : 4.47s CPU 4.53s WALL ( 3630 calls) Called by h_psi: h_psi:vloc : 80.94s CPU 82.37s WALL ( 1855 calls) h_psi:vnl : 28.14s CPU 28.26s WALL ( 1855 calls) add_vuspsi : 14.52s CPU 14.63s WALL ( 1855 calls) General routines calbec : 19.18s CPU 19.08s WALL ( 2195 calls) fft : 1.02s CPU 1.04s WALL ( 521 calls) ffts : 0.06s CPU 0.04s WALL ( 136 calls) fftw : 89.12s CPU 90.63s WALL ( 596632 calls) interpolate : 0.28s CPU 0.27s WALL ( 136 calls) Parallel routines fft_scatter : 66.90s CPU 67.91s WALL ( 597289 calls) PWSCF : 4m33.75s CPU 4m49.91s WALL This run was terminated on: 6: 2:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=