Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:51:42 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 28 28 7 2010 1966 275 Max 29 29 8 2025 1993 290 Sum 2077 2053 559 145449 142665 20425 bravais-lattice index = 14 lattice parameter (alat) = 9.6471 a.u. unit-cell volume = 1476.3076 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.647051 celldm(2)= 1.000000 celldm(3)= 1.898727 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 1.898727 ) 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 0.526669 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9493634 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9493634 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9493634 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9493634 ) 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9493634 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9493634 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -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 0.1755562), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1755562), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1755562), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1755562), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1755562), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1755562), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1755562), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1755562), wk = 0.0408163 k( 17) = ( -0.1428571 -0.2474358 0.1755562), wk = 0.0408163 k( 18) = ( -0.1428571 -0.4123930 0.1755562), wk = 0.0816327 k( 19) = ( -0.1428571 -0.5773503 0.1755562), wk = 0.0408163 k( 20) = ( -0.2857143 -0.4948717 0.1755562), wk = 0.0408163 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 = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 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 = 0.0408163 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 17) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 k( 19) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163 Dense grid: 145449 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 142665 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 506, 160) NL pseudopotentials 1.44 Mb ( 253, 372) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 1025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 506, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.82 Mb ( 372, 2, 160) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 133.98858, renormalised to 134.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 81.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 25.0 secs total energy = -940.87624570 Ry Harris-Foulkes estimate = -959.67290375 Ry estimated scf accuracy < 22.33546592 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 56.9 secs total energy = -943.44854893 Ry Harris-Foulkes estimate = -998.04288925 Ry estimated scf accuracy < 174.50491046 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 81.4 secs total energy = -955.69547445 Ry Harris-Foulkes estimate = -956.20508289 Ry estimated scf accuracy < 2.37954736 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.2 total cpu time spent up to now is 95.2 secs total energy = -955.79527457 Ry Harris-Foulkes estimate = -955.88716647 Ry estimated scf accuracy < 0.20257737 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 5.5 total cpu time spent up to now is 123.0 secs total energy = -955.84907923 Ry Harris-Foulkes estimate = -956.11908184 Ry estimated scf accuracy < 2.21046872 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 137.4 secs total energy = -955.93770644 Ry Harris-Foulkes estimate = -955.95354032 Ry estimated scf accuracy < 0.10037726 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 150.9 secs total energy = -955.92420685 Ry Harris-Foulkes estimate = -955.94140212 Ry estimated scf accuracy < 0.06814361 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 169.0 secs total energy = -955.93586206 Ry Harris-Foulkes estimate = -955.93725353 Ry estimated scf accuracy < 0.00300753 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 5.8 total cpu time spent up to now is 198.1 secs total energy = -955.93714748 Ry Harris-Foulkes estimate = -955.93729125 Ry estimated scf accuracy < 0.00125259 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 211.6 secs total energy = -955.93681272 Ry Harris-Foulkes estimate = -955.93723996 Ry estimated scf accuracy < 0.00288159 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 2.1 total cpu time spent up to now is 228.2 secs total energy = -955.93704649 Ry Harris-Foulkes estimate = -955.93706448 Ry estimated scf accuracy < 0.00009411 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 244.6 secs total energy = -955.93705606 Ry Harris-Foulkes estimate = -955.93706384 Ry estimated scf accuracy < 0.00003306 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.8 total cpu time spent up to now is 260.3 secs total energy = -955.93705806 Ry Harris-Foulkes estimate = -955.93705973 Ry estimated scf accuracy < 0.00000504 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 3.1 total cpu time spent up to now is 281.0 secs total energy = -955.93705944 Ry Harris-Foulkes estimate = -955.93705951 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.7 total cpu time spent up to now is 298.7 secs total energy = -955.93705948 Ry Harris-Foulkes estimate = -955.93705949 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 3.5 total cpu time spent up to now is 317.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17891 PWs) bands (ev): -62.9592 -62.9592 -62.9573 -62.9573 -34.9761 -34.9761 -34.9759 -34.9759 -34.0102 -34.0102 -34.0097 -34.0097 -33.9737 -33.9737 -33.9735 -33.9735 -30.7623 -30.7623 -30.7616 -30.7616 -12.7858 -12.7858 -12.6952 -12.6952 -11.9563 -11.9563 -11.6992 -11.6992 -11.6735 -11.6735 -11.6201 -11.6201 -10.7419 -10.7419 -9.2797 -9.2797 -9.2566 -9.2566 -9.1243 -9.1243 -9.0999 -9.0999 -8.7390 -8.7390 -8.7359 -8.7359 -8.0869 -8.0869 -7.8380 -7.8380 -7.7682 -7.7682 -7.5181 -7.5181 -7.3662 -7.3662 -1.8991 -1.8991 -1.4290 -1.4290 2.0524 2.0524 2.2470 2.2470 2.7889 2.7889 3.0779 3.0779 3.4487 3.4487 3.5199 3.5199 3.9807 3.9807 4.0323 4.0323 4.0350 4.0350 4.6388 4.6388 4.6496 4.6496 4.6508 4.6508 4.9275 4.9275 4.9966 4.9966 5.0062 5.0062 5.0073 5.0073 5.0588 5.0588 5.4637 5.4637 5.4676 5.4676 5.4696 5.4696 5.8898 5.8898 5.9064 5.9064 6.2995 6.2995 6.3668 6.3668 6.5685 6.5685 6.6975 6.6975 6.7185 6.7185 7.1151 7.1151 7.1332 7.1332 7.1583 7.1583 7.1819 7.1819 7.4065 7.4065 7.4615 7.4615 7.4689 7.4689 8.8395 8.8395 8.9182 8.9182 9.2073 9.2073 9.2372 9.2372 9.4729 9.4729 9.4911 9.4911 9.7962 9.7962 10.3435 10.3435 10.9934 10.9934 10.9955 10.9955 11.3432 11.3432 11.3561 11.3561 13.1649 13.1649 13.6931 13.6931 13.8288 13.8288 13.9040 13.9040 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 1.0000 1.0000 0.9988 0.9988 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17848 PWs) bands (ev): -62.9575 -62.9575 -62.9570 -62.9570 -34.9759 -34.9759 -34.9758 -34.9758 -34.0098 -34.0098 -34.0097 -34.0097 -33.9735 -33.9735 -33.9735 -33.9735 -30.7621 -30.7621 -30.7618 -30.7618 -12.7622 -12.7622 -12.7167 -12.7167 -11.9154 -11.9154 -11.7957 -11.7957 -11.6606 -11.6606 -11.6339 -11.6339 -10.4896 -10.4896 -9.9341 -9.9341 -9.0535 -9.0535 -9.0245 -9.0245 -8.8708 -8.8708 -8.8475 -8.8475 -8.6064 -8.6064 -8.1356 -8.1356 -7.8269 -7.8269 -7.6471 -7.6471 -7.6243 -7.6243 -7.4511 -7.4511 -1.7767 -1.7767 -1.5419 -1.5419 2.2024 2.2024 2.4077 2.4077 2.5588 2.5588 2.8015 2.8015 3.4248 3.4248 3.4621 3.4621 4.1278 4.1278 4.2001 4.2001 4.2126 4.2126 4.4469 4.4469 4.4780 4.4780 4.4884 4.4884 4.9759 4.9759 4.9955 4.9955 5.0471 5.0471 5.0935 5.0935 5.1257 5.1257 5.3126 5.3126 5.6578 5.6578 5.6865 5.6865 5.9328 5.9328 6.0983 6.0983 6.1561 6.1561 6.3625 6.3625 6.4520 6.4520 6.8464 6.8464 6.8658 6.8658 7.0443 7.0443 7.0650 7.0650 7.0865 7.0865 7.2043 7.2043 7.2205 7.2205 7.3395 7.3395 7.3496 7.3496 8.8674 8.8674 8.9050 8.9050 9.2926 9.2926 9.3188 9.3188 9.4209 9.4209 9.4416 9.4416 9.9806 9.9806 10.2451 10.2451 11.0834 11.0834 11.0884 11.0884 11.2557 11.2557 11.2664 11.2664 13.2918 13.2918 13.5505 13.5505 13.9416 13.9416 14.0808 14.0808 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 1.0000 1.0000 0.6035 0.6035 0.1809 0.1809 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 17840 PWs) bands (ev): -62.9577 -62.9577 -62.9563 -62.9563 -34.9760 -34.9760 -34.9758 -34.9758 -34.0099 -34.0099 -34.0096 -34.0096 -33.9736 -33.9736 -33.9733 -33.9733 -30.7621 -30.7621 -30.7615 -30.7615 -12.7754 -12.7754 -12.7084 -12.7084 -11.9351 -11.9351 -11.7447 -11.7447 -11.6901 -11.6901 -11.6462 -11.6462 -10.5592 -10.5592 -9.6150 -9.6150 -9.2077 -9.2077 -9.0875 -9.0875 -8.9281 -8.9281 -8.8288 -8.8288 -8.6132 -8.6132 -8.0938 -8.0938 -7.8282 -7.8282 -7.7735 -7.7735 -7.5526 -7.5526 -7.4322 -7.4322 -1.8290 -1.8290 -1.5278 -1.5278 2.1822 2.1822 2.3943 2.3943 2.7010 2.7010 2.9615 2.9615 3.2895 3.2895 3.4583 3.4583 4.1069 4.1069 4.1813 4.1813 4.1950 4.1950 4.2642 4.2642 4.6074 4.6074 4.7608 4.7608 4.9982 4.9982 5.0264 5.0264 5.0999 5.0999 5.1381 5.1381 5.2647 5.2647 5.3030 5.3030 5.6276 5.6276 5.8443 5.8443 5.9904 5.9904 6.0194 6.0194 6.0994 6.0994 6.1824 6.1824 6.4141 6.4141 6.7098 6.7098 6.7740 6.7740 6.7828 6.7828 7.0035 7.0035 7.0416 7.0416 7.1953 7.1953 7.3609 7.3609 7.4084 7.4084 7.4175 7.4175 8.9696 8.9696 8.9843 8.9843 9.2337 9.2337 9.2658 9.2658 9.3945 9.3945 9.4679 9.4679 9.9150 9.9150 10.1999 10.1999 11.0230 11.0230 11.0516 11.0516 11.2765 11.2765 11.3256 11.3256 13.2131 13.2131 13.6084 13.6084 13.9357 13.9357 13.9914 13.9914 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 1.0000 1.0000 0.9914 0.9914 0.9158 0.9158 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17835 PWs) bands (ev): -62.9571 -62.9571 -62.9567 -62.9567 -34.9759 -34.9759 -34.9758 -34.9758 -34.0098 -34.0098 -34.0097 -34.0097 -33.9735 -33.9735 -33.9734 -33.9734 -30.7620 -30.7620 -30.7616 -30.7616 -12.7577 -12.7577 -12.7240 -12.7240 -11.9006 -11.9006 -11.8057 -11.8057 -11.6849 -11.6849 -11.6585 -11.6585 -10.3621 -10.3621 -9.9259 -9.9259 -9.1628 -9.1628 -9.0176 -9.0176 -8.9946 -8.9946 -8.8312 -8.8312 -8.4267 -8.4267 -8.0973 -8.0973 -7.8756 -7.8756 -7.7017 -7.7017 -7.6242 -7.6242 -7.4746 -7.4746 -1.7497 -1.7497 -1.5986 -1.5986 2.2464 2.2464 2.4716 2.4716 2.5943 2.5943 2.8773 2.8773 3.3106 3.3106 3.3840 3.3840 4.1908 4.1908 4.2255 4.2255 4.2494 4.2494 4.3120 4.3120 4.4544 4.4544 4.6639 4.6639 4.8459 4.8459 4.9600 4.9600 5.1261 5.1261 5.3079 5.3079 5.3912 5.3912 5.4728 5.4728 5.5729 5.5729 5.7210 5.7210 5.8618 5.8618 6.0419 6.0419 6.1593 6.1593 6.3452 6.3452 6.5298 6.5298 6.7778 6.7778 6.8252 6.8252 6.8580 6.8580 6.9555 6.9555 7.0767 7.0767 7.1040 7.1040 7.2080 7.2080 7.2419 7.2419 7.3646 7.3646 8.9746 8.9746 8.9858 8.9858 9.2572 9.2572 9.3285 9.3285 9.3598 9.3598 9.4307 9.4307 9.9998 9.9998 10.1415 10.1415 11.0514 11.0514 11.1586 11.1586 11.1942 11.1942 11.2991 11.2991 13.2755 13.2755 13.5458 13.5458 13.9537 13.9537 14.0672 14.0672 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 1.0000 1.0000 0.9534 0.9534 0.0979 0.0979 0.0107 0.0107 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 17832 PWs) bands (ev): -62.9575 -62.9575 -62.9559 -62.9559 -34.9760 -34.9760 -34.9758 -34.9758 -34.0099 -34.0099 -34.0096 -34.0096 -33.9737 -33.9737 -33.9734 -33.9734 -30.7618 -30.7618 -30.7612 -30.7612 -12.7596 -12.7596 -12.7351 -12.7351 -11.8831 -11.8831 -11.8335 -11.8335 -11.6933 -11.6933 -11.6810 -11.6810 -10.2294 -10.2294 -9.8968 -9.8968 -9.1007 -9.1007 -9.0432 -9.0432 -8.9578 -8.9578 -8.9052 -8.9052 -8.4976 -8.4976 -8.1500 -8.1500 -7.8545 -7.8545 -7.7832 -7.7832 -7.5685 -7.5685 -7.5145 -7.5145 -1.8292 -1.8292 -1.5765 -1.5765 2.3301 2.3301 2.5989 2.5989 2.6755 2.6755 2.9372 2.9372 3.1458 3.1458 3.3586 3.3586 3.9247 3.9247 4.1894 4.1894 4.3802 4.3802 4.5332 4.5332 4.6795 4.6795 4.6991 4.6991 4.9884 4.9884 5.1808 5.1808 5.2484 5.2484 5.4282 5.4282 5.4399 5.4399 5.5030 5.5030 5.7289 5.7289 5.8352 5.8352 5.9222 5.9222 6.0319 6.0319 6.1107 6.1107 6.3178 6.3178 6.3734 6.3734 6.3950 6.3950 6.5543 6.5543 6.5922 6.5922 6.8790 6.8790 6.9136 6.9136 7.1449 7.1449 7.1657 7.1657 7.2910 7.2910 7.4181 7.4181 8.9637 8.9637 9.0546 9.0546 9.2627 9.2627 9.3059 9.3059 9.3416 9.3416 9.4310 9.4310 9.8634 9.8634 10.1527 10.1527 11.0523 11.0523 11.1719 11.1719 11.1835 11.1835 11.2966 11.2966 13.2047 13.2047 13.5352 13.5352 13.8681 13.8681 14.0753 14.0753 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 1.0000 1.0000 0.9320 0.9320 0.3631 0.3631 0.0397 0.0397 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1756 ( 17840 PWs) bands (ev): -62.9571 -62.9571 -62.9566 -62.9566 -34.9759 -34.9759 -34.9759 -34.9759 -34.0098 -34.0098 -34.0098 -34.0098 -33.9736 -33.9736 -33.9735 -33.9735 -30.7617 -30.7617 -30.7614 -30.7614 -12.7526 -12.7526 -12.7400 -12.7400 -11.8690 -11.8690 -11.8328 -11.8328 -11.7109 -11.7109 -11.6953 -11.6953 -10.1194 -10.1194 -9.9400 -9.9400 -9.2021 -9.2021 -9.1563 -9.1563 -8.9872 -8.9872 -8.8287 -8.8287 -8.2902 -8.2902 -8.1532 -8.1532 -7.9041 -7.9041 -7.7636 -7.7636 -7.6367 -7.6367 -7.5072 -7.5072 -1.7668 -1.7668 -1.6399 -1.6399 2.3841 2.3841 2.4835 2.4835 2.8196 2.8196 2.9370 2.9370 3.1135 3.1135 3.2884 3.2884 4.0074 4.0074 4.1861 4.1861 4.3305 4.3305 4.4774 4.4774 4.6914 4.6914 4.7779 4.7779 4.9656 4.9656 5.1374 5.1374 5.2023 5.2023 5.2753 5.2753 5.5017 5.5017 5.5314 5.5314 5.7334 5.7334 5.7939 5.7939 5.9703 5.9703 6.1070 6.1070 6.1194 6.1194 6.1854 6.1854 6.3960 6.3960 6.5769 6.5769 6.6800 6.6800 6.7368 6.7368 6.8185 6.8185 6.9205 6.9205 7.0060 7.0060 7.1631 7.1631 7.2584 7.2584 7.3397 7.3397 8.9953 8.9953 9.0433 9.0433 9.2666 9.2666 9.2901 9.2901 9.3579 9.3579 9.3913 9.3913 9.9336 9.9336 10.0732 10.0732 11.0492 11.0492 11.1291 11.1291 11.2454 11.2454 11.2855 11.2855 13.2443 13.2443 13.4691 13.4691 13.9557 13.9557 14.0729 14.0729 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 1.0000 1.0000 0.9111 0.9111 0.6466 0.6466 0.0123 0.0123 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17840 PWs) bands (ev): -62.9572 -62.9572 -62.9563 -62.9563 -34.9760 -34.9760 -34.9759 -34.9759 -34.0099 -34.0099 -34.0097 -34.0097 -33.9738 -33.9738 -33.9737 -33.9737 -30.7615 -30.7615 -30.7610 -30.7610 -12.7704 -12.7704 -12.7378 -12.7378 -11.9103 -11.9103 -11.7990 -11.7990 -11.7123 -11.7123 -11.6752 -11.6752 -10.3206 -10.3206 -9.5571 -9.5571 -9.1425 -9.1425 -9.0893 -9.0893 -9.0512 -9.0512 -8.7297 -8.7297 -8.6790 -8.6790 -8.2186 -8.2186 -7.9129 -7.9129 -7.8410 -7.8410 -7.5578 -7.5578 -7.4255 -7.4255 -1.9944 -1.9944 -1.4402 -1.4402 2.2679 2.2679 2.6153 2.6153 2.7461 2.7461 3.0284 3.0284 3.3032 3.3032 3.3792 3.3792 3.7693 3.7693 4.2940 4.2940 4.3209 4.3209 4.5689 4.5689 4.8571 4.8571 4.8858 4.8858 5.0439 5.0439 5.1578 5.1578 5.2570 5.2570 5.4116 5.4116 5.4237 5.4237 5.5208 5.5208 5.6697 5.6697 5.8252 5.8252 5.9207 5.9207 5.9439 5.9439 6.1667 6.1667 6.3301 6.3301 6.4793 6.4793 6.5445 6.5445 6.5603 6.5603 6.6036 6.6036 6.7539 6.7539 6.7804 6.7804 7.0643 7.0643 7.1678 7.1678 7.2278 7.2278 7.3603 7.3603 8.7174 8.7174 8.9654 8.9654 9.3051 9.3051 9.3445 9.3445 9.3945 9.3945 9.4364 9.4364 9.6867 9.6867 10.2743 10.2743 11.0055 11.0055 11.1150 11.1150 11.3117 11.3117 11.3260 11.3260 13.0136 13.0136 13.6205 13.6205 13.6933 13.6933 13.9913 13.9913 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 1.0000 1.0000 0.3770 0.3770 0.0325 0.0325 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17846 PWs) bands (ev): -62.9571 -62.9571 -62.9566 -62.9566 -34.9760 -34.9760 -34.9759 -34.9759 -34.0099 -34.0099 -34.0098 -34.0098 -33.9737 -33.9737 -33.9736 -33.9736 -30.7614 -30.7614 -30.7611 -30.7611 -12.7611 -12.7611 -12.7447 -12.7447 -11.8829 -11.8829 -11.8213 -11.8213 -11.7210 -11.7210 -11.6954 -11.6954 -10.1516 -10.1516 -9.7578 -9.7578 -9.2871 -9.2871 -9.0670 -9.0670 -8.9425 -8.9425 -8.8125 -8.8125 -8.5172 -8.5172 -8.1847 -8.1847 -7.8897 -7.8897 -7.7742 -7.7742 -7.6240 -7.6240 -7.5019 -7.5019 -1.8613 -1.8613 -1.5852 -1.5852 2.4057 2.4057 2.6615 2.6615 2.8151 2.8151 2.9449 2.9449 3.1094 3.1094 3.2518 3.2518 3.8972 3.8972 4.1087 4.1087 4.5006 4.5006 4.6579 4.6579 4.7927 4.7927 4.9459 4.9459 5.0332 5.0332 5.1714 5.1714 5.3342 5.3342 5.3570 5.3570 5.4087 5.4087 5.4996 5.4996 5.6701 5.6701 5.8193 5.8193 5.9829 5.9829 6.0407 6.0407 6.0920 6.0920 6.2353 6.2353 6.4745 6.4745 6.5074 6.5074 6.5488 6.5488 6.6424 6.6424 6.7260 6.7260 6.7746 6.7746 7.0681 7.0681 7.1940 7.1940 7.2693 7.2693 7.3082 7.3082 8.7995 8.7995 8.9202 8.9202 9.2962 9.2962 9.3304 9.3304 9.3962 9.3962 9.4212 9.4212 9.8214 9.8214 10.1108 10.1108 11.0604 11.0604 11.1500 11.1500 11.2383 11.2383 11.2892 11.2892 13.1813 13.1813 13.5013 13.5013 13.8278 13.8278 14.0801 14.0802 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 1.0000 1.0000 0.5384 0.5384 0.0864 0.0864 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 17838 PWs) bands (ev): -62.9573 -62.9573 -62.9564 -62.9564 -34.9760 -34.9760 -34.9758 -34.9758 -34.0099 -34.0099 -34.0097 -34.0097 -33.9736 -33.9736 -33.9734 -33.9734 -30.7619 -30.7619 -30.7613 -30.7613 -12.7620 -12.7620 -12.7285 -12.7285 -11.8948 -11.8948 -11.8150 -11.8150 -11.6936 -11.6936 -11.6782 -11.6782 -10.2764 -10.2764 -9.8802 -9.8802 -9.1037 -9.1037 -9.0798 -9.0798 -8.9475 -8.9475 -8.9234 -8.9234 -8.4093 -8.4093 -8.1891 -8.1891 -7.8233 -7.8233 -7.7649 -7.7649 -7.5711 -7.5711 -7.5302 -7.5302 -1.7244 -1.7244 -1.6705 -1.6705 2.3517 2.3517 2.5711 2.5711 2.6637 2.6637 2.8433 2.8433 3.1699 3.1699 3.3920 3.3920 4.0364 4.0364 4.2323 4.2323 4.2562 4.2562 4.4485 4.4485 4.5365 4.5365 4.8443 4.8443 4.8714 4.8714 5.1748 5.1748 5.2832 5.2832 5.3340 5.3340 5.4224 5.4224 5.4937 5.4937 5.7355 5.7355 5.8007 5.8007 5.9570 5.9570 6.1145 6.1145 6.1997 6.1997 6.2322 6.2322 6.2496 6.2496 6.3194 6.3194 6.6630 6.6630 6.7604 6.7604 6.8243 6.8243 6.9898 6.9898 7.1249 7.1249 7.1969 7.1969 7.3403 7.3403 7.4212 7.4212 9.0020 9.0020 9.0572 9.0572 9.2525 9.2525 9.2908 9.2908 9.3443 9.3443 9.4281 9.4281 9.9827 9.9827 10.0575 10.0575 11.0467 11.0467 11.1430 11.1430 11.2328 11.2328 11.2687 11.2687 13.2576 13.2576 13.5187 13.5187 13.9041 13.9041 14.1616 14.1616 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 1.0000 1.0000 0.9665 0.9665 0.6340 0.6340 0.0329 0.0329 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1756 ( 17843 PWs) bands (ev): -62.9572 -62.9572 -62.9568 -62.9568 -34.9760 -34.9760 -34.9759 -34.9759 -34.0099 -34.0099 -34.0098 -34.0098 -33.9736 -33.9736 -33.9735 -33.9735 -30.7618 -30.7618 -30.7614 -30.7614 -12.7496 -12.7496 -12.7389 -12.7389 -11.8696 -11.8696 -11.8278 -11.8278 -11.7199 -11.7199 -11.6843 -11.6843 -10.1246 -10.1246 -9.9625 -9.9625 -9.2002 -9.2002 -9.1614 -9.1614 -9.1060 -9.1060 -8.7525 -8.7525 -8.2111 -8.2111 -8.0817 -8.0817 -7.8577 -7.8577 -7.7920 -7.7920 -7.7624 -7.7624 -7.4724 -7.4724 -1.7199 -1.7199 -1.6631 -1.6631 2.2607 2.2607 2.5347 2.5347 2.7447 2.7447 2.9139 2.9139 3.2156 3.2156 3.3227 3.3227 4.1017 4.1017 4.1561 4.1561 4.2432 4.2432 4.3708 4.3708 4.7222 4.7222 4.8017 4.8017 4.9808 4.9808 5.0634 5.0634 5.0751 5.0751 5.3056 5.3056 5.4874 5.4874 5.5053 5.5053 5.7392 5.7392 5.7777 5.7777 5.9779 5.9779 6.0238 6.0238 6.1593 6.1593 6.2217 6.2217 6.4909 6.4909 6.5360 6.5360 6.6994 6.6994 6.8312 6.8312 6.8438 6.8438 6.9769 6.9769 6.9985 6.9985 7.0917 7.0917 7.2565 7.2565 7.3948 7.3948 8.9996 8.9996 9.0772 9.0772 9.2459 9.2459 9.3005 9.3005 9.3367 9.3367 9.4175 9.4175 9.9934 9.9934 10.0388 10.0388 10.9942 10.9942 11.1967 11.1967 11.2147 11.2147 11.3288 11.3288 13.2171 13.2171 13.4815 13.4815 13.8968 13.8968 14.1862 14.1862 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 1.0000 1.0000 0.9792 0.9792 0.4598 0.4598 0.0563 0.0563 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 17848 PWs) bands (ev): -62.9573 -62.9573 -62.9566 -62.9566 -34.9760 -34.9760 -34.9759 -34.9759 -34.0099 -34.0099 -34.0098 -34.0098 -33.9737 -33.9737 -33.9736 -33.9736 -30.7616 -30.7616 -30.7611 -30.7611 -12.7638 -12.7638 -12.7390 -12.7390 -11.8931 -11.8931 -11.8131 -11.8131 -11.7156 -11.7156 -11.6924 -11.6924 -10.1626 -10.1626 -9.8200 -9.8200 -9.2210 -9.2210 -9.0699 -9.0699 -8.9267 -8.9267 -8.8376 -8.8376 -8.5006 -8.5006 -8.1764 -8.1764 -7.9231 -7.9231 -7.7729 -7.7729 -7.6069 -7.6069 -7.4916 -7.4916 -1.8623 -1.8623 -1.5705 -1.5705 2.4027 2.4027 2.6350 2.6350 2.7240 2.7240 2.9262 2.9262 3.1593 3.1593 3.3444 3.3444 3.8918 3.8918 4.2392 4.2392 4.3897 4.3897 4.4970 4.4970 4.8051 4.8051 4.8295 4.8295 4.9389 4.9389 5.1753 5.1753 5.3495 5.3495 5.4141 5.4141 5.4406 5.4406 5.5980 5.5980 5.7250 5.7250 5.7874 5.7874 5.8296 5.8296 5.9625 5.9625 6.2504 6.2504 6.3404 6.3404 6.4497 6.4497 6.4909 6.4909 6.5568 6.5568 6.6080 6.6080 6.7954 6.7954 6.8407 6.8407 7.0193 7.0193 7.1465 7.1465 7.2294 7.2294 7.3820 7.3820 8.8625 8.8625 8.9532 8.9532 9.2902 9.2902 9.3218 9.3218 9.3687 9.3687 9.4158 9.4158 9.7902 9.7902 10.1706 10.1706 11.0499 11.0499 11.1622 11.1622 11.2469 11.2469 11.2822 11.2822 13.1738 13.1738 13.5108 13.5108 13.8280 13.8280 14.0277 14.0277 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 1.0000 1.0000 0.6437 0.6437 0.1513 0.1513 0.0056 0.0056 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1756 ( 17828 PWs) bands (ev): -62.9566 -62.9566 -62.9564 -62.9564 -34.9759 -34.9759 -34.9759 -34.9759 -34.0098 -34.0098 -34.0098 -34.0098 -33.9736 -33.9736 -33.9735 -33.9735 -30.7615 -30.7615 -30.7612 -30.7612 -12.7620 -12.7620 -12.7386 -12.7386 -11.8829 -11.8829 -11.8065 -11.8065 -11.7328 -11.7328 -11.7071 -11.7071 -10.0748 -10.0748 -9.8340 -9.8340 -9.2726 -9.2726 -9.1152 -9.1152 -9.0883 -9.0883 -8.7575 -8.7575 -8.3422 -8.3422 -8.1093 -8.1093 -7.9571 -7.9571 -7.7642 -7.7642 -7.6972 -7.6972 -7.4865 -7.4865 -1.7798 -1.7798 -1.6539 -1.6539 2.3315 2.3315 2.6430 2.6430 2.8326 2.8326 2.9889 2.9889 3.1524 3.1524 3.2363 3.2363 4.0006 4.0006 4.0974 4.0974 4.3782 4.3782 4.5080 4.5080 4.8644 4.8644 4.9130 4.9130 5.0406 5.0406 5.1785 5.1785 5.1928 5.1928 5.2982 5.2982 5.4398 5.4398 5.4778 5.4778 5.7771 5.7771 5.8755 5.8755 5.9107 5.9107 6.0842 6.0842 6.1574 6.1574 6.2970 6.2970 6.3280 6.3280 6.3993 6.3993 6.6576 6.6576 6.6760 6.6760 6.7278 6.7278 6.9488 6.9488 6.9991 6.9991 7.1545 7.1545 7.2499 7.2499 7.3626 7.3626 8.8548 8.8548 8.9728 8.9728 9.2688 9.2688 9.3447 9.3447 9.3780 9.3780 9.3976 9.3976 9.9177 9.9177 10.0371 10.0371 10.9964 10.9964 11.2116 11.2116 11.2458 11.2458 11.3008 11.3008 13.1921 13.1921 13.4437 13.4437 13.8778 13.8778 14.0352 14.0352 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 1.0000 1.0000 0.8975 0.8975 0.0321 0.0321 0.0028 0.0028 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 17810 PWs) bands (ev): -62.9561 -62.9561 -62.9561 -62.9561 -34.9759 -34.9759 -34.9759 -34.9759 -34.0097 -34.0097 -34.0096 -34.0096 -33.9737 -33.9737 -33.9736 -33.9736 -30.7615 -30.7615 -30.7610 -30.7610 -12.7731 -12.7731 -12.7364 -12.7364 -11.9151 -11.9151 -11.7820 -11.7820 -11.7238 -11.7238 -11.6925 -11.6925 -10.2570 -10.2570 -9.5156 -9.5156 -9.3509 -9.3509 -9.1208 -9.1208 -8.8384 -8.8384 -8.8084 -8.8084 -8.6390 -8.6390 -8.1730 -8.1730 -7.9908 -7.9908 -7.8071 -7.8071 -7.5756 -7.5756 -7.4481 -7.4481 -1.9466 -1.9466 -1.5006 -1.5006 2.3648 2.3648 2.6505 2.6505 2.7725 2.7725 2.9887 2.9887 3.2519 3.2519 3.2912 3.2912 3.8349 3.8349 4.3534 4.3534 4.4441 4.4441 4.4521 4.4521 4.8632 4.8632 4.9138 4.9138 4.9756 4.9756 5.1337 5.1337 5.1800 5.1800 5.2677 5.2677 5.4803 5.4803 5.5463 5.5463 5.7110 5.7110 5.8706 5.8706 5.9870 5.9870 5.9969 5.9969 6.2646 6.2646 6.2790 6.2790 6.5341 6.5341 6.5448 6.5448 6.5841 6.5841 6.6486 6.6486 6.7225 6.7225 6.8106 6.8106 7.0061 7.0061 7.1243 7.1243 7.2736 7.2736 7.2838 7.2838 8.7094 8.7094 8.8980 8.8980 9.3058 9.3058 9.3621 9.3621 9.3794 9.3794 9.4011 9.4011 9.7491 9.7491 10.2072 10.2072 11.0379 11.0379 11.1180 11.1180 11.3037 11.3037 11.3152 11.3152 13.0690 13.0690 13.5809 13.5809 13.7210 13.7210 13.9980 13.9980 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 1.0000 1.0000 0.3659 0.3659 0.0091 0.0091 0.0026 0.0026 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17864 PWs) bands (ev): -62.9576 -62.9576 -62.9570 -62.9570 -34.9761 -34.9761 -34.9760 -34.9760 -34.0100 -34.0100 -34.0098 -34.0098 -33.9739 -33.9739 -33.9738 -33.9738 -30.7613 -30.7613 -30.7611 -30.7611 -12.7711 -12.7711 -12.7361 -12.7361 -11.9014 -11.9014 -11.7892 -11.7892 -11.7318 -11.7318 -11.7075 -11.7075 -10.1313 -10.1313 -9.7620 -9.7620 -9.1712 -9.1712 -9.1270 -9.1270 -8.9398 -8.9398 -8.8138 -8.8138 -8.5871 -8.5871 -8.1482 -8.1482 -7.9881 -7.9881 -7.7360 -7.7360 -7.6053 -7.6053 -7.5036 -7.5036 -1.8323 -1.8323 -1.6259 -1.6259 2.3406 2.3406 2.7698 2.7698 2.8461 2.8461 3.0430 3.0430 3.1000 3.1000 3.1941 3.1941 3.9448 3.9448 4.0895 4.0895 4.4788 4.4788 4.7485 4.7485 4.8414 4.8414 4.8830 4.8830 4.9521 4.9521 5.0434 5.0434 5.2452 5.2452 5.2949 5.2949 5.4342 5.4342 5.5876 5.5876 5.7420 5.7420 5.8888 5.8888 5.9948 5.9948 6.0707 6.0707 6.0835 6.0835 6.2184 6.2184 6.4220 6.4220 6.5118 6.5118 6.5242 6.5242 6.6230 6.6230 6.7199 6.7199 6.9359 6.9359 7.1033 7.1033 7.2003 7.2003 7.2522 7.2522 7.2956 7.2956 8.7250 8.7250 8.8863 8.8863 9.3065 9.3065 9.3273 9.3273 9.3863 9.3863 9.4137 9.4137 9.8685 9.8685 10.0576 10.0576 11.0294 11.0294 11.2080 11.2080 11.2354 11.2354 11.3009 11.3009 13.1857 13.1857 13.4708 13.4708 13.8026 13.8026 14.0640 14.0640 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 1.0000 1.0000 0.3532 0.3532 0.1062 0.1062 0.0015 0.0015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 17830 PWs) bands (ev): -62.9566 -62.9566 -62.9565 -62.9565 -34.9760 -34.9760 -34.9759 -34.9759 -34.0098 -34.0098 -34.0098 -34.0098 -33.9737 -33.9737 -33.9736 -33.9736 -30.7614 -30.7614 -30.7609 -30.7609 -12.7722 -12.7722 -12.7358 -12.7358 -11.9123 -11.9123 -11.7713 -11.7713 -11.7380 -11.7380 -11.7120 -11.7120 -10.0727 -10.0727 -9.8156 -9.8156 -9.2469 -9.2469 -9.0810 -9.0810 -8.9750 -8.9750 -8.7660 -8.7660 -8.5009 -8.5009 -8.1416 -8.1416 -8.0612 -8.0612 -7.7293 -7.7293 -7.6295 -7.6295 -7.4984 -7.4984 -1.8061 -1.8061 -1.6496 -1.6496 2.5360 2.5360 2.7418 2.7418 2.7698 2.7698 2.8673 2.8673 3.1090 3.1090 3.2280 3.2280 3.9871 3.9871 4.1894 4.1894 4.5444 4.5444 4.5510 4.5510 4.7506 4.7506 4.7617 4.7617 5.0572 5.0572 5.1440 5.1440 5.1715 5.1715 5.3401 5.3401 5.3536 5.3536 5.6432 5.6432 5.7148 5.7148 5.8565 5.8565 5.9204 5.9204 6.1196 6.1196 6.1908 6.1908 6.4985 6.4985 6.5210 6.5210 6.5521 6.5521 6.6035 6.6035 6.6532 6.6532 6.6768 6.6768 6.9095 6.9095 6.9224 6.9224 7.1011 7.1011 7.2059 7.2059 7.3009 7.3009 8.7930 8.7930 8.8227 8.8227 9.2894 9.2894 9.3348 9.3348 9.3595 9.3595 9.4015 9.4015 9.8701 9.8701 10.0720 10.0720 11.0761 11.0761 11.1218 11.1218 11.2764 11.2764 11.2987 11.2987 13.2115 13.2115 13.4342 13.4342 13.8347 13.8347 14.0276 14.0276 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 1.0000 1.0000 0.6585 0.6585 0.0641 0.0641 0.0110 0.0110 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17815 PWs) bands (ev): -62.9564 -62.9564 -62.9562 -62.9562 -34.9759 -34.9759 -34.9759 -34.9759 -34.0098 -34.0098 -34.0097 -34.0097 -33.9736 -33.9736 -33.9735 -33.9735 -30.7613 -30.7613 -30.7611 -30.7611 -12.7751 -12.7751 -12.7312 -12.7312 -11.9078 -11.9078 -11.7671 -11.7671 -11.7458 -11.7458 -11.7194 -11.7194 -10.0429 -10.0429 -9.8751 -9.8751 -9.0831 -9.0831 -9.0344 -9.0344 -9.0217 -9.0217 -8.8668 -8.8668 -8.5284 -8.5284 -8.2861 -8.2861 -7.9619 -7.9619 -7.7045 -7.7045 -7.5947 -7.5947 -7.5108 -7.5108 -1.7635 -1.7635 -1.7021 -1.7021 2.4335 2.4335 2.6032 2.6032 2.8470 2.8470 3.0387 3.0387 3.1055 3.1055 3.3958 3.3958 4.0425 4.0425 4.0622 4.0622 4.5464 4.5464 4.5629 4.5629 4.7528 4.7528 4.8523 4.8523 4.8974 4.8974 5.0371 5.0371 5.0878 5.0878 5.3458 5.3458 5.4358 5.4358 5.5823 5.5823 5.8408 5.8408 5.8533 5.8533 6.0376 6.0376 6.0849 6.0849 6.1091 6.1091 6.3364 6.3364 6.4080 6.4080 6.5254 6.5254 6.5400 6.5400 6.6435 6.6435 6.7051 6.7051 7.0682 7.0682 7.1153 7.1153 7.1494 7.1494 7.1853 7.1853 7.3006 7.3006 8.7523 8.7523 8.8412 8.8412 9.2905 9.2905 9.3307 9.3307 9.3880 9.3880 9.3966 9.3966 9.9303 9.9303 9.9800 9.9800 11.0635 11.0635 11.1978 11.1978 11.2271 11.2271 11.3443 11.3443 13.1794 13.1794 13.4396 13.4396 13.8088 13.8088 14.0250 14.0250 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 1.0000 1.0000 0.6388 0.6388 0.0845 0.0845 0.0014 0.0014 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2474 0.1756 ( 17843 PWs) bands (ev): -62.9572 -62.9572 -62.9568 -62.9568 -34.9760 -34.9760 -34.9759 -34.9759 -34.0099 -34.0099 -34.0098 -34.0098 -33.9736 -33.9736 -33.9735 -33.9735 -30.7617 -30.7617 -30.7615 -30.7615 -12.7563 -12.7563 -12.7324 -12.7324 -11.8813 -11.8813 -11.8211 -11.8211 -11.7020 -11.7020 -11.6909 -11.6909 -10.1946 -10.1946 -9.9385 -9.9385 -9.1842 -9.1842 -9.0616 -9.0616 -8.9712 -8.9712 -8.8814 -8.8814 -8.3509 -8.3509 -8.1747 -8.1747 -7.9073 -7.9073 -7.7086 -7.7086 -7.6013 -7.6013 -7.5117 -7.5117 -1.7090 -1.7090 -1.6906 -1.6906 2.3299 2.3299 2.5722 2.5722 2.7730 2.7730 2.9049 2.9049 3.1323 3.1323 3.2515 3.2515 4.0936 4.0936 4.3090 4.3090 4.3388 4.3388 4.4075 4.4075 4.4673 4.4673 4.6879 4.6879 4.8397 4.8397 5.0752 5.0752 5.3383 5.3383 5.3808 5.3808 5.4367 5.4367 5.4760 5.4760 5.7031 5.7031 5.8306 5.8306 5.9354 5.9354 5.9898 5.9898 6.1247 6.1247 6.2934 6.2934 6.4430 6.4430 6.6036 6.6036 6.7187 6.7187 6.7507 6.7507 6.7903 6.7903 7.0622 7.0622 7.1059 7.1059 7.2129 7.2129 7.2213 7.2213 7.2618 7.2618 9.0256 9.0256 9.0519 9.0519 9.2431 9.2431 9.2942 9.2942 9.3579 9.3579 9.3827 9.3827 9.9686 9.9686 10.0718 10.0718 11.0802 11.0802 11.1506 11.1506 11.2003 11.2003 11.2511 11.2511 13.2808 13.2808 13.5004 13.5004 13.9910 13.9910 14.0653 14.0653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.5742 0.5742 0.0124 0.0124 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1756 ( 17828 PWs) bands (ev): -62.9566 -62.9566 -62.9564 -62.9564 -34.9759 -34.9759 -34.9759 -34.9759 -34.0098 -34.0098 -34.0098 -34.0098 -33.9736 -33.9736 -33.9735 -33.9735 -30.7615 -30.7615 -30.7612 -30.7612 -12.7595 -12.7595 -12.7415 -12.7415 -11.8706 -11.8706 -11.8248 -11.8248 -11.7382 -11.7382 -11.6941 -11.6941 -10.0577 -10.0577 -9.8976 -9.8976 -9.2256 -9.2256 -9.0643 -9.0643 -8.9685 -8.9685 -8.9111 -8.9111 -8.3664 -8.3664 -8.1753 -8.1753 -7.9573 -7.9573 -7.7412 -7.7412 -7.6418 -7.6418 -7.4908 -7.4908 -1.8062 -1.8062 -1.6347 -1.6347 2.3693 2.3693 2.6966 2.6966 2.8284 2.8284 2.9441 2.9441 3.1036 3.1036 3.2147 3.2147 3.9609 3.9609 4.2120 4.2120 4.4550 4.4550 4.5610 4.5610 4.6351 4.6351 4.8164 4.8164 5.0208 5.0208 5.1123 5.1123 5.3130 5.3130 5.4241 5.4241 5.4857 5.4857 5.5422 5.5422 5.6450 5.6450 5.8372 5.8372 5.9469 5.9469 6.0961 6.0961 6.1627 6.1627 6.2429 6.2429 6.3397 6.3397 6.4199 6.4199 6.6201 6.6201 6.7055 6.7055 6.8570 6.8570 6.8823 6.8823 7.0592 7.0592 7.1697 7.1697 7.2399 7.2399 7.2658 7.2658 8.8978 8.8978 8.9473 8.9473 9.2778 9.2778 9.3264 9.3264 9.3639 9.3639 9.4195 9.4195 9.8306 9.8306 10.1092 10.1092 11.0585 11.0585 11.1781 11.1781 11.2211 11.2211 11.2721 11.2721 13.1863 13.1863 13.4708 13.4708 13.8998 13.8998 14.0948 14.0948 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 1.0000 1.0000 0.8187 0.8187 0.1124 0.1124 0.0080 0.0080 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5774 0.1756 ( 17864 PWs) bands (ev): -62.9576 -62.9576 -62.9570 -62.9570 -34.9761 -34.9761 -34.9760 -34.9760 -34.0100 -34.0100 -34.0098 -34.0098 -33.9739 -33.9739 -33.9738 -33.9738 -30.7613 -30.7613 -30.7611 -30.7611 -12.7626 -12.7626 -12.7449 -12.7449 -11.8755 -11.8755 -11.8226 -11.8226 -11.7442 -11.7442 -11.6918 -11.6918 -10.0872 -10.0872 -9.7596 -9.7596 -9.3067 -9.3067 -9.0787 -9.0787 -8.9805 -8.9805 -8.8427 -8.8427 -8.3875 -8.3875 -8.2179 -8.2179 -7.9253 -7.9253 -7.7754 -7.7754 -7.6814 -7.6814 -7.4672 -7.4672 -1.8460 -1.8460 -1.6061 -1.6061 2.4504 2.4504 2.6213 2.6213 2.7935 2.7935 2.8918 2.8918 3.1731 3.1731 3.3394 3.3394 3.9181 3.9181 4.1280 4.1280 4.5262 4.5262 4.7356 4.7356 4.7467 4.7467 4.9410 4.9410 5.0144 5.0144 5.1412 5.1412 5.2252 5.2252 5.3321 5.3321 5.4875 5.4875 5.5024 5.5024 5.5379 5.5379 5.8866 5.8866 5.9481 5.9481 6.0485 6.0485 6.1375 6.1375 6.2288 6.2288 6.4802 6.4802 6.5369 6.5369 6.6318 6.6318 6.6954 6.6954 6.7138 6.7138 6.8267 6.8267 7.0697 7.0697 7.1285 7.1285 7.2622 7.2622 7.2940 7.2940 8.8015 8.8015 8.8282 8.8282 9.2901 9.2901 9.3354 9.3354 9.4050 9.4050 9.4166 9.4166 9.8219 9.8219 10.0968 10.0968 11.0748 11.0748 11.1465 11.1465 11.2362 11.2362 11.3137 11.3137 13.1353 13.1353 13.4827 13.4827 13.7919 13.7919 14.1112 14.1112 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 1.0000 1.0000 0.6453 0.6453 0.0613 0.0613 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4949 0.1756 ( 17815 PWs) bands (ev): -62.9564 -62.9564 -62.9562 -62.9562 -34.9759 -34.9759 -34.9759 -34.9759 -34.0098 -34.0098 -34.0097 -34.0097 -33.9736 -33.9736 -33.9735 -33.9735 -30.7613 -30.7613 -30.7611 -30.7611 -12.7650 -12.7650 -12.7415 -12.7415 -11.8731 -11.8731 -11.8065 -11.8065 -11.7679 -11.7679 -11.7014 -11.7014 -9.9578 -9.9578 -9.8394 -9.8394 -9.2599 -9.2599 -9.1771 -9.1771 -9.1032 -9.1032 -8.7652 -8.7652 -8.2664 -8.2664 -8.1463 -8.1463 -7.9770 -7.9770 -7.8479 -7.8479 -7.7155 -7.7155 -7.4493 -7.4493 -1.7763 -1.7763 -1.6743 -1.6743 2.3964 2.3964 2.5958 2.5958 2.8258 2.8258 3.0397 3.0397 3.1152 3.1152 3.3198 3.3198 3.9877 3.9877 4.1329 4.1329 4.4615 4.4615 4.8205 4.8205 4.8871 4.8871 4.9253 4.9253 4.9906 4.9906 5.0663 5.0663 5.1870 5.1870 5.2250 5.2250 5.3478 5.3478 5.4067 5.4067 5.6744 5.6744 5.7894 5.7894 5.9317 5.9317 6.0584 6.0584 6.2466 6.2466 6.2764 6.2764 6.5143 6.5143 6.5353 6.5353 6.6452 6.6452 6.7209 6.7209 6.7872 6.7872 6.9616 6.9616 6.9827 6.9827 7.0880 7.0880 7.2639 7.2639 7.2799 7.2799 8.7793 8.7793 8.8438 8.8438 9.2954 9.2954 9.3248 9.3248 9.3705 9.3705 9.4125 9.4125 9.8898 9.8898 10.0507 10.0507 11.0599 11.0599 11.1524 11.1524 11.2422 11.2422 11.3453 11.3453 13.1631 13.1631 13.3883 13.3883 13.7931 13.7931 14.0551 14.0551 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 1.0000 1.0000 0.5538 0.5538 0.1246 0.1246 0.0049 0.0049 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2983 ev ! total energy = -955.93705949 Ry Harris-Foulkes estimate = -955.93705950 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.72606371 Ry hartree contribution = 246.05211927 Ry xc contribution = -198.21469804 Ry ewald contribution = -660.04668749 Ry smearing contrib. (-TS) = -0.00172954 Ry convergence has been achieved in 16 iterations Writing output data file YCrTeO6.save init_run : 6.86s CPU 6.97s WALL ( 1 calls) electrons : 305.13s CPU 307.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.39s CPU 6.45s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 268.21s CPU 270.37s WALL ( 16 calls) sum_band : 34.95s CPU 35.33s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.10s CPU 0.10s WALL ( 17 calls) newd : 1.78s CPU 1.79s WALL ( 17 calls) mix_rho : 0.10s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.60s WALL ( 660 calls) cegterg : 261.02s CPU 263.00s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.22s WALL ( 320 calls) addusdens : 0.98s CPU 0.99s WALL ( 16 calls) Called by *egterg: h_psi : 165.29s CPU 167.11s WALL ( 1325 calls) s_psi : 13.88s CPU 13.94s WALL ( 1325 calls) g_psi : 0.23s CPU 0.27s WALL ( 985 calls) cdiaghg : 51.54s CPU 51.74s WALL ( 1305 calls) cegterg:over : 12.95s CPU 13.04s WALL ( 985 calls) cegterg:upda : 10.11s CPU 10.02s WALL ( 985 calls) cegterg:last : 4.68s CPU 4.66s WALL ( 340 calls) cdiaghg:chol : 2.68s CPU 2.61s WALL ( 1305 calls) cdiaghg:inve : 1.94s CPU 2.02s WALL ( 1305 calls) cdiaghg:para : 3.98s CPU 3.99s WALL ( 2610 calls) Called by h_psi: h_psi:vloc : 136.24s CPU 138.06s WALL ( 1325 calls) h_psi:vnl : 28.62s CPU 28.60s WALL ( 1325 calls) add_vuspsi : 14.50s CPU 14.43s WALL ( 1325 calls) General routines calbec : 19.32s CPU 19.36s WALL ( 1645 calls) fft : 0.23s CPU 0.24s WALL ( 511 calls) ffts : 0.07s CPU 0.06s WALL ( 132 calls) fftw : 155.07s CPU 157.05s WALL ( 651616 calls) interpolate : 0.13s CPU 0.13s WALL ( 132 calls) Parallel routines fft_scatter : 80.83s CPU 82.07s WALL ( 652259 calls) PWSCF : 5m23.98s CPU 5m29.93s WALL This run was terminated on: 12:57:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=