Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 6785 6785 957 Max 58 58 16 6806 6806 974 Sum 2053 2053 559 244319 244319 34743 bravais-lattice index = 14 lattice parameter (alat) = 9.6565 a.u. unit-cell volume = 2527.1398 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 256.00 number of Kohn-Sham states= 308 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.656500 celldm(2)= 1.000000 celldm(3)= 3.240705 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 3.240705 ) 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 0.308575 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( -1.6203523 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 ) ( -1.6203523 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 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 ) ( -1.6203523 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6203523 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6203523 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6203523 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6203523 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 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 0.1028583), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1028583), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1028583), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1028583), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1028583), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1028583), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1028583), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1028583), 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 = 0.0816327 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 = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 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 Dense grid: 244319 G-vectors FFT dimensions: ( 60, 60, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.11 Mb ( 1726, 308) NL pseudopotentials 8.85 Mb ( 863, 672) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6789) G-vector shells 0.02 Mb ( 2882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 32.45 Mb ( 1726, 1232) Each subspace H/S matrix 1.45 Mb ( 308, 308) Each matrix 6.32 Mb ( 672, 2, 308) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 255.96002, renormalised to 256.00000 Starting wfc are 464 randomized atomic wfcs total cpu time spent up to now is 25.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 106.1 secs total energy = -2790.37554914 Ry Harris-Foulkes estimate = -2825.84300919 Ry estimated scf accuracy < 42.40090928 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.6 total cpu time spent up to now is 249.3 secs total energy = -2796.48809607 Ry Harris-Foulkes estimate = -2886.94901203 Ry estimated scf accuracy < 278.22211275 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 372.0 secs total energy = -2811.01151881 Ry Harris-Foulkes estimate = -2846.49116758 Ry estimated scf accuracy < 442.07880558 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 440.8 secs total energy = -2818.99268026 Ry Harris-Foulkes estimate = -2821.13815193 Ry estimated scf accuracy < 64.58216733 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 485.5 secs total energy = -2820.01605175 Ry Harris-Foulkes estimate = -2820.12592990 Ry estimated scf accuracy < 20.78013731 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 529.7 secs total energy = -2819.98290722 Ry Harris-Foulkes estimate = -2820.14794176 Ry estimated scf accuracy < 19.31712956 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 573.8 secs total energy = -2818.22707218 Ry Harris-Foulkes estimate = -2820.06422780 Ry estimated scf accuracy < 17.62064673 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-03, avg # of iterations = 2.4 total cpu time spent up to now is 622.2 secs total energy = -2818.65648946 Ry Harris-Foulkes estimate = -2819.14046495 Ry estimated scf accuracy < 16.34454428 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-03, avg # of iterations = 1.3 total cpu time spent up to now is 667.3 secs total energy = -2818.51401976 Ry Harris-Foulkes estimate = -2818.91221709 Ry estimated scf accuracy < 8.19494945 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 2.2 total cpu time spent up to now is 716.6 secs total energy = -2818.54777945 Ry Harris-Foulkes estimate = -2818.71986617 Ry estimated scf accuracy < 3.02299691 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 7.8 total cpu time spent up to now is 799.9 secs total energy = -2819.06576008 Ry Harris-Foulkes estimate = -2819.05700553 Ry estimated scf accuracy < 0.82324193 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 3.22E-04, avg # of iterations = 6.9 total cpu time spent up to now is 899.1 secs total energy = -2819.12178824 Ry Harris-Foulkes estimate = -2819.17062011 Ry estimated scf accuracy < 1.73720867 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 1.1 total cpu time spent up to now is 943.4 secs total energy = -2818.93438376 Ry Harris-Foulkes estimate = -2819.14707719 Ry estimated scf accuracy < 1.22538959 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 5.8 total cpu time spent up to now is 1020.6 secs total energy = -2819.05412011 Ry Harris-Foulkes estimate = -2819.15008389 Ry estimated scf accuracy < 1.98365070 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1065.0 secs total energy = -2819.03618298 Ry Harris-Foulkes estimate = -2819.08156690 Ry estimated scf accuracy < 0.60403063 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1109.1 secs total energy = -2819.02960295 Ry Harris-Foulkes estimate = -2819.05587575 Ry estimated scf accuracy < 0.12856006 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 7.6 total cpu time spent up to now is 1251.5 secs total energy = -2819.06414118 Ry Harris-Foulkes estimate = -2819.09517470 Ry estimated scf accuracy < 0.75473196 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1295.6 secs total energy = -2819.05526471 Ry Harris-Foulkes estimate = -2819.07002124 Ry estimated scf accuracy < 0.32944051 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1340.6 secs total energy = -2819.05392869 Ry Harris-Foulkes estimate = -2819.05922194 Ry estimated scf accuracy < 0.12405532 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1384.6 secs total energy = -2819.05096976 Ry Harris-Foulkes estimate = -2819.05612266 Ry estimated scf accuracy < 0.06003217 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 7.6 total cpu time spent up to now is 1476.9 secs total energy = -2819.06192040 Ry Harris-Foulkes estimate = -2819.06337195 Ry estimated scf accuracy < 0.03637007 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1526.8 secs total energy = -2819.06169913 Ry Harris-Foulkes estimate = -2819.06253738 Ry estimated scf accuracy < 0.01898903 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.42E-06, avg # of iterations = 3.8 total cpu time spent up to now is 1586.4 secs total energy = -2819.06227210 Ry Harris-Foulkes estimate = -2819.06228806 Ry estimated scf accuracy < 0.01045702 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 4.2 total cpu time spent up to now is 1652.5 secs total energy = -2819.06230879 Ry Harris-Foulkes estimate = -2819.06256616 Ry estimated scf accuracy < 0.01162655 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1696.6 secs total energy = -2819.06168273 Ry Harris-Foulkes estimate = -2819.06237986 Ry estimated scf accuracy < 0.00739427 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.9 total cpu time spent up to now is 1743.7 secs total energy = -2819.06195179 Ry Harris-Foulkes estimate = -2819.06201486 Ry estimated scf accuracy < 0.00049542 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 6.7 total cpu time spent up to now is 1872.9 secs total energy = -2819.06247531 Ry Harris-Foulkes estimate = -2819.06271422 Ry estimated scf accuracy < 0.00493952 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.2 total cpu time spent up to now is 1918.7 secs total energy = -2819.06237810 Ry Harris-Foulkes estimate = -2819.06251245 Ry estimated scf accuracy < 0.00212497 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 4.1 total cpu time spent up to now is 1978.1 secs total energy = -2819.06244222 Ry Harris-Foulkes estimate = -2819.06244303 Ry estimated scf accuracy < 0.00022714 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 3.7 total cpu time spent up to now is 2032.6 secs total energy = -2819.06245168 Ry Harris-Foulkes estimate = -2819.06245202 Ry estimated scf accuracy < 0.00018388 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2076.7 secs total energy = -2819.06244856 Ry Harris-Foulkes estimate = -2819.06245383 Ry estimated scf accuracy < 0.00017198 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2120.7 secs total energy = -2819.06244782 Ry Harris-Foulkes estimate = -2819.06245063 Ry estimated scf accuracy < 0.00010164 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2164.9 secs total energy = -2819.06244834 Ry Harris-Foulkes estimate = -2819.06244946 Ry estimated scf accuracy < 0.00006332 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 3.8 total cpu time spent up to now is 2220.0 secs total energy = -2819.06245121 Ry Harris-Foulkes estimate = -2819.06245101 Ry estimated scf accuracy < 0.00003563 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 5.4 total cpu time spent up to now is 2286.4 secs total energy = -2819.06245558 Ry Harris-Foulkes estimate = -2819.06245694 Ry estimated scf accuracy < 0.00000613 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 6.9 total cpu time spent up to now is 2399.3 secs total energy = -2819.06245965 Ry Harris-Foulkes estimate = -2819.06245995 Ry estimated scf accuracy < 0.00003418 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2443.5 secs total energy = -2819.06245887 Ry Harris-Foulkes estimate = -2819.06245968 Ry estimated scf accuracy < 0.00003199 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2487.5 secs total energy = -2819.06245903 Ry Harris-Foulkes estimate = -2819.06245895 Ry estimated scf accuracy < 0.00002202 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2532.6 secs total energy = -2819.06245911 Ry Harris-Foulkes estimate = -2819.06245905 Ry estimated scf accuracy < 0.00002268 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2576.8 secs total energy = -2819.06245921 Ry Harris-Foulkes estimate = -2819.06245911 Ry estimated scf accuracy < 0.00002302 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2620.9 secs total energy = -2819.06245973 Ry Harris-Foulkes estimate = -2819.06245921 Ry estimated scf accuracy < 0.00002386 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2665.0 secs total energy = -2819.06245821 Ry Harris-Foulkes estimate = -2819.06245976 Ry estimated scf accuracy < 0.00003018 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2709.1 secs total energy = -2819.06245535 Ry Harris-Foulkes estimate = -2819.06245846 Ry estimated scf accuracy < 0.00001600 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2803.2 secs total energy = -2819.06245865 Ry Harris-Foulkes estimate = -2819.06246047 Ry estimated scf accuracy < 0.00003580 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2848.1 secs total energy = -2819.06245916 Ry Harris-Foulkes estimate = -2819.06245888 Ry estimated scf accuracy < 0.00001839 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2892.2 secs total energy = -2819.06245924 Ry Harris-Foulkes estimate = -2819.06245919 Ry estimated scf accuracy < 0.00002031 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2936.5 secs total energy = -2819.06245929 Ry Harris-Foulkes estimate = -2819.06245925 Ry estimated scf accuracy < 0.00002071 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2980.8 secs total energy = -2819.06245618 Ry Harris-Foulkes estimate = -2819.06245930 Ry estimated scf accuracy < 0.00002090 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.6 total cpu time spent up to now is 3058.1 secs total energy = -2819.06245799 Ry Harris-Foulkes estimate = -2819.06245809 Ry estimated scf accuracy < 0.00000070 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 3.9 total cpu time spent up to now is 3119.3 secs total energy = -2819.06245801 Ry Harris-Foulkes estimate = -2819.06245805 Ry estimated scf accuracy < 0.00000026 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 4.6 total cpu time spent up to now is 3182.8 secs total energy = -2819.06245804 Ry Harris-Foulkes estimate = -2819.06245804 Ry estimated scf accuracy < 0.00000005 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 5.4 total cpu time spent up to now is 3263.2 secs total energy = -2819.06245805 Ry Harris-Foulkes estimate = -2819.06245805 Ry estimated scf accuracy < 0.00000003 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 3307.6 secs total energy = -2819.06245805 Ry Harris-Foulkes estimate = -2819.06245805 Ry estimated scf accuracy < 0.00000002 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-12, avg # of iterations = 1.0 total cpu time spent up to now is 3351.8 secs total energy = -2819.06245805 Ry Harris-Foulkes estimate = -2819.06245805 Ry estimated scf accuracy < 0.00000002 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-12, avg # of iterations = 1.2 total cpu time spent up to now is 3396.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30671 PWs) bands (ev): -57.5272 -57.5272 -57.5174 -57.5174 -57.5006 -57.5006 -57.4868 -57.4868 -57.4256 -57.4256 -57.4113 -57.4113 -57.4113 -57.4113 -57.4105 -57.4105 -57.4105 -57.4105 -57.4081 -57.4081 -57.4023 -57.4023 -57.3945 -57.3945 -57.3915 -57.3915 -57.3915 -57.3915 -57.3909 -57.3909 -57.3909 -57.3909 -29.6643 -29.6643 -29.6568 -29.6568 -29.6191 -29.6191 -29.6066 -29.6066 -29.5714 -29.5714 -29.5702 -29.5702 -29.5698 -29.5698 -29.5513 -29.5513 -29.5499 -29.5499 -29.5450 -29.5450 -29.5364 -29.5364 -29.4942 -29.4942 -29.3920 -29.3920 -29.3676 -29.3676 -29.3468 -29.3468 -29.3369 -29.3369 -28.6951 -28.6951 -28.6938 -28.6938 -28.6740 -28.6740 -28.6708 -28.6708 -28.6518 -28.6518 -28.6506 -28.6506 -28.6467 -28.6467 -28.6416 -28.6416 -28.6353 -28.6353 -28.6159 -28.6159 -28.6079 -28.6079 -28.5989 -28.5989 -28.5802 -28.5802 -28.5694 -28.5694 -28.5305 -28.5305 -28.5075 -28.5075 -28.4918 -28.4918 -28.4208 -28.4208 -28.4167 -28.4167 -28.4080 -28.4080 -28.3920 -28.3920 -28.3912 -28.3912 -28.3870 -28.3870 -28.3753 -28.3753 -28.3613 -28.3613 -28.3177 -28.3177 -28.2971 -28.2971 -28.2784 -28.2784 -28.2749 -28.2749 -28.2559 -28.2559 -28.2521 -28.2521 -28.2488 -28.2488 6.9607 6.9607 7.6276 7.6276 7.6475 7.6475 9.0509 9.0509 9.4991 9.4991 9.9949 9.9949 10.0019 10.0019 10.1197 10.1197 10.4832 10.4832 10.5384 10.5384 10.6283 10.6283 10.6344 10.6344 10.6987 10.6987 10.7048 10.7048 10.7084 10.7084 10.7139 10.7139 10.7902 10.7902 10.8044 10.8044 10.8736 10.8736 10.8806 10.8806 11.0299 11.0299 11.0569 11.0569 11.5549 11.5549 11.5578 11.5578 11.6145 11.6145 11.6189 11.6189 11.7066 11.7066 11.7318 11.7318 11.7322 11.7322 11.7539 11.7539 12.0141 12.0141 12.0212 12.0212 12.0222 12.0222 12.0226 12.0226 12.1239 12.1239 12.1265 12.1265 12.1370 12.1370 12.1392 12.1392 12.2902 12.2902 12.3818 12.3818 12.3937 12.3937 12.3959 12.3959 12.3980 12.3980 12.5176 12.5176 12.5201 12.5201 12.7401 12.7401 12.7500 12.7500 12.8113 12.8113 12.8269 12.8269 12.8314 12.8314 13.0155 13.0155 13.0268 13.0268 13.0512 13.0512 13.0625 13.0625 13.2360 13.2360 13.2582 13.2582 13.2740 13.2740 13.2768 13.2768 13.3083 13.3083 13.4080 13.4080 13.4478 13.4478 13.8895 13.8895 14.0679 14.0679 14.1579 14.1579 14.1719 14.1719 14.1930 14.1930 14.2168 14.2168 14.2405 14.2405 14.2829 14.2829 14.3300 14.3300 14.4071 14.4071 14.4087 14.4087 14.4354 14.4354 14.4594 14.4594 14.4720 14.4720 14.4749 14.4749 14.4936 14.4936 14.4946 14.4946 14.5020 14.5020 14.5232 14.5232 14.5274 14.5274 14.5342 14.5342 14.5487 14.5487 14.5653 14.5653 14.5706 14.5706 14.5918 14.5918 14.6536 14.6536 14.6803 14.6803 14.8417 14.8417 14.8426 14.8426 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8567 0.8567 0.2433 0.2433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30551 PWs) bands (ev): -57.5254 -57.5254 -57.5198 -57.5198 -57.4972 -57.4972 -57.4919 -57.4919 -57.4214 -57.4214 -57.4121 -57.4121 -57.4086 -57.4086 -57.4086 -57.4086 -57.4080 -57.4080 -57.4080 -57.4080 -57.3974 -57.3974 -57.3941 -57.3941 -57.3889 -57.3889 -57.3889 -57.3889 -57.3882 -57.3882 -57.3882 -57.3882 -29.6624 -29.6624 -29.6588 -29.6588 -29.6151 -29.6151 -29.6089 -29.6089 -29.5708 -29.5708 -29.5701 -29.5701 -29.5667 -29.5667 -29.5574 -29.5574 -29.5505 -29.5505 -29.5499 -29.5499 -29.5197 -29.5197 -29.5019 -29.5019 -29.3866 -29.3866 -29.3745 -29.3745 -29.3430 -29.3430 -29.3385 -29.3385 -28.6941 -28.6941 -28.6937 -28.6937 -28.6731 -28.6731 -28.6716 -28.6716 -28.6491 -28.6491 -28.6471 -28.6471 -28.6467 -28.6467 -28.6400 -28.6400 -28.6368 -28.6368 -28.6334 -28.6334 -28.5967 -28.5967 -28.5902 -28.5902 -28.5829 -28.5829 -28.5518 -28.5518 -28.5499 -28.5499 -28.5229 -28.5229 -28.4703 -28.4703 -28.4394 -28.4394 -28.4077 -28.4077 -28.3920 -28.3920 -28.3912 -28.3912 -28.3909 -28.3909 -28.3908 -28.3908 -28.3790 -28.3790 -28.3563 -28.3563 -28.3383 -28.3383 -28.2787 -28.2787 -28.2778 -28.2778 -28.2758 -28.2758 -28.2618 -28.2618 -28.2512 -28.2512 -28.2495 -28.2495 7.0392 7.0392 7.2698 7.2698 8.1157 8.1157 8.6555 8.6555 9.7985 9.7985 10.0057 10.0057 10.0076 10.0076 10.0538 10.0538 10.5301 10.5301 10.5432 10.5432 10.6393 10.6393 10.6458 10.6458 10.6653 10.6653 10.6729 10.6729 10.6900 10.6900 10.7438 10.7438 10.7554 10.7554 10.7769 10.7769 10.7911 10.7911 10.7939 10.7939 11.1685 11.1685 11.3025 11.3025 11.4412 11.4412 11.5116 11.5116 11.5986 11.5986 11.6275 11.6275 11.6374 11.6374 11.6671 11.6671 11.8335 11.8335 11.8505 11.8505 11.9464 11.9464 11.9569 11.9569 12.0412 12.0412 12.0421 12.0421 12.0783 12.0783 12.0799 12.0799 12.2293 12.2293 12.2323 12.2323 12.3177 12.3177 12.3224 12.3224 12.3416 12.3416 12.4644 12.4644 12.4748 12.4748 12.5196 12.5196 12.5274 12.5274 12.5465 12.5465 12.7316 12.7316 12.7376 12.7376 12.7800 12.7800 12.7844 12.7844 13.0495 13.0495 13.0816 13.0816 13.0916 13.0916 13.1315 13.1315 13.1591 13.1591 13.2279 13.2279 13.3559 13.3559 13.3951 13.3951 13.4058 13.4058 13.4164 13.4164 13.4457 13.4457 13.7727 13.7727 14.0690 14.0690 14.1340 14.1340 14.1793 14.1793 14.2076 14.2076 14.2236 14.2236 14.2510 14.2510 14.2844 14.2844 14.3267 14.3267 14.3743 14.3743 14.3823 14.3823 14.4209 14.4209 14.4374 14.4374 14.4577 14.4577 14.4584 14.4584 14.5123 14.5123 14.5327 14.5327 14.5373 14.5373 14.5376 14.5376 14.5634 14.5634 14.5792 14.5792 14.5931 14.5931 14.5967 14.5967 14.6430 14.6430 14.6598 14.6598 14.6620 14.6620 14.6774 14.6774 14.6893 14.6893 14.7133 14.7133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9392 0.9392 0.8753 0.8753 0.7631 0.7631 0.2720 0.2720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30552 PWs) bands (ev): -57.5215 -57.5215 -57.5135 -57.5135 -57.4966 -57.4966 -57.4844 -57.4844 -57.4289 -57.4289 -57.4170 -57.4170 -57.4089 -57.4089 -57.4086 -57.4086 -57.4072 -57.4072 -57.4064 -57.4064 -57.4031 -57.4031 -57.3990 -57.3990 -57.3897 -57.3897 -57.3886 -57.3886 -57.3882 -57.3882 -57.3845 -57.3845 -29.6518 -29.6518 -29.6464 -29.6464 -29.6099 -29.6099 -29.5990 -29.5990 -29.5691 -29.5691 -29.5682 -29.5682 -29.5645 -29.5645 -29.5510 -29.5510 -29.5432 -29.5432 -29.5425 -29.5425 -29.5253 -29.5253 -29.4927 -29.4927 -29.3975 -29.3975 -29.3722 -29.3722 -29.3512 -29.3512 -29.3406 -29.3406 -28.6935 -28.6935 -28.6931 -28.6931 -28.6740 -28.6740 -28.6717 -28.6717 -28.6502 -28.6502 -28.6405 -28.6405 -28.6386 -28.6386 -28.6332 -28.6332 -28.6268 -28.6268 -28.6137 -28.6137 -28.6064 -28.6064 -28.5910 -28.5910 -28.5831 -28.5831 -28.5689 -28.5689 -28.5231 -28.5231 -28.5058 -28.5058 -28.4922 -28.4922 -28.4346 -28.4346 -28.4171 -28.4171 -28.4071 -28.4071 -28.3980 -28.3980 -28.3968 -28.3968 -28.3881 -28.3881 -28.3800 -28.3800 -28.3648 -28.3648 -28.3247 -28.3247 -28.3064 -28.3064 -28.2908 -28.2908 -28.2849 -28.2849 -28.2709 -28.2709 -28.2641 -28.2641 -28.2541 -28.2541 7.1609 7.1609 7.8106 7.8106 7.8305 7.8305 9.1737 9.1737 9.6248 9.6248 10.0826 10.0826 10.0906 10.0906 10.2116 10.2116 10.4091 10.4091 10.5215 10.5215 10.5269 10.5269 10.5905 10.5905 10.6563 10.6563 10.6632 10.6632 10.7258 10.7258 10.7756 10.7756 10.8077 10.8077 10.9609 10.9609 10.9942 10.9942 11.0598 11.0598 11.0803 11.0803 11.1049 11.1049 11.4191 11.4191 11.5564 11.5564 11.6074 11.6074 11.6433 11.6433 11.7354 11.7354 11.7527 11.7527 11.7733 11.7733 11.7844 11.7844 12.0415 12.0415 12.0527 12.0527 12.0688 12.0688 12.1003 12.1003 12.1233 12.1233 12.1450 12.1450 12.1742 12.1742 12.1787 12.1787 12.2591 12.2591 12.3640 12.3640 12.3786 12.3786 12.3963 12.3963 12.4216 12.4216 12.5239 12.5239 12.5909 12.5909 12.6337 12.6337 12.6399 12.6399 12.7113 12.7113 12.8548 12.8548 12.8739 12.8739 12.8805 12.8805 12.9435 12.9435 13.0086 13.0086 13.0213 13.0213 13.1118 13.1118 13.1533 13.1533 13.1649 13.1649 13.1825 13.1825 13.2020 13.2020 13.2125 13.2125 13.3295 13.3295 13.7521 13.7521 13.8870 13.8870 13.9674 13.9674 14.0445 14.0445 14.0727 14.0727 14.0928 14.0928 14.1194 14.1194 14.2064 14.2064 14.2120 14.2120 14.2174 14.2174 14.2705 14.2705 14.2833 14.2833 14.2882 14.2882 14.3225 14.3225 14.3534 14.3534 14.4158 14.4158 14.4429 14.4429 14.4643 14.4643 14.4690 14.4690 14.5424 14.5424 14.6365 14.6365 14.6596 14.6596 14.6727 14.6727 14.6927 14.6927 14.7201 14.7201 14.7640 14.7640 14.8188 14.8188 14.8571 14.8571 14.8662 14.8662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30518 PWs) bands (ev): -57.5198 -57.5198 -57.5158 -57.5158 -57.4930 -57.4930 -57.4873 -57.4873 -57.4258 -57.4258 -57.4194 -57.4194 -57.4082 -57.4082 -57.4073 -57.4073 -57.4070 -57.4070 -57.4063 -57.4063 -57.4014 -57.4014 -57.3996 -57.3996 -57.3885 -57.3885 -57.3878 -57.3878 -57.3866 -57.3866 -57.3851 -57.3851 -29.6505 -29.6505 -29.6480 -29.6480 -29.6068 -29.6068 -29.6013 -29.6013 -29.5684 -29.5684 -29.5679 -29.5679 -29.5634 -29.5634 -29.5576 -29.5576 -29.5423 -29.5423 -29.5421 -29.5421 -29.5155 -29.5155 -29.5000 -29.5000 -29.3915 -29.3915 -29.3793 -29.3793 -29.3472 -29.3472 -29.3424 -29.3424 -28.6931 -28.6931 -28.6929 -28.6929 -28.6737 -28.6737 -28.6725 -28.6725 -28.6465 -28.6465 -28.6410 -28.6410 -28.6379 -28.6379 -28.6324 -28.6324 -28.6303 -28.6303 -28.6255 -28.6255 -28.5976 -28.5976 -28.5913 -28.5913 -28.5771 -28.5771 -28.5559 -28.5559 -28.5406 -28.5406 -28.5216 -28.5216 -28.4698 -28.4698 -28.4409 -28.4409 -28.4171 -28.4171 -28.4024 -28.4024 -28.3990 -28.3990 -28.3970 -28.3970 -28.3852 -28.3852 -28.3805 -28.3805 -28.3607 -28.3607 -28.3434 -28.3434 -28.2942 -28.2942 -28.2902 -28.2902 -28.2827 -28.2827 -28.2737 -28.2737 -28.2622 -28.2622 -28.2571 -28.2571 7.2375 7.2375 7.4624 7.4624 8.2841 8.2841 8.8029 8.8029 9.9038 9.9038 10.0915 10.0915 10.0972 10.0972 10.1466 10.1466 10.4193 10.4193 10.4523 10.4523 10.5639 10.5639 10.6171 10.6171 10.6211 10.6211 10.6906 10.6906 10.7149 10.7149 10.7729 10.7729 10.8463 10.8463 10.8915 10.8915 10.8963 10.8963 10.9666 10.9666 11.2420 11.2420 11.2905 11.2905 11.3879 11.3879 11.4811 11.4811 11.6132 11.6132 11.6400 11.6400 11.6547 11.6547 11.6896 11.6896 11.8593 11.8593 11.8965 11.8965 11.9798 11.9798 12.0190 12.0190 12.0633 12.0633 12.0892 12.0892 12.0910 12.0910 12.1293 12.1293 12.2067 12.2067 12.2636 12.2636 12.2700 12.2700 12.3483 12.3483 12.3533 12.3533 12.4383 12.4383 12.4533 12.4533 12.4690 12.4690 12.4891 12.4891 12.5694 12.5694 12.7070 12.7070 12.7111 12.7111 12.8047 12.8047 12.8502 12.8502 12.9059 12.9059 12.9319 12.9319 13.0119 13.0119 13.0181 13.0181 13.0461 13.0461 13.1078 13.1078 13.2269 13.2269 13.2733 13.2733 13.2941 13.2941 13.3154 13.3154 13.3368 13.3368 13.5790 13.5790 13.9816 13.9816 14.0159 14.0159 14.0253 14.0253 14.0851 14.0851 14.1195 14.1195 14.1281 14.1281 14.1641 14.1641 14.1930 14.1930 14.2384 14.2384 14.2489 14.2489 14.2709 14.2709 14.3058 14.3058 14.3664 14.3664 14.3948 14.3948 14.4192 14.4192 14.4331 14.4331 14.4448 14.4448 14.4971 14.4971 14.5485 14.5485 14.6311 14.6311 14.6441 14.6441 14.6631 14.6631 14.6766 14.6766 14.7183 14.7183 14.7481 14.7481 14.7750 14.7750 14.8503 14.8503 14.8667 14.8667 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30512 PWs) bands (ev): -57.5094 -57.5094 -57.5021 -57.5021 -57.4887 -57.4887 -57.4728 -57.4728 -57.4399 -57.4399 -57.4288 -57.4288 -57.4114 -57.4114 -57.4108 -57.4108 -57.4080 -57.4080 -57.4074 -57.4074 -57.4072 -57.4072 -57.4066 -57.4066 -57.3880 -57.3880 -57.3879 -57.3879 -57.3852 -57.3852 -57.3822 -57.3822 -29.6258 -29.6258 -29.6247 -29.6247 -29.5913 -29.5913 -29.5856 -29.5856 -29.5674 -29.5674 -29.5657 -29.5657 -29.5533 -29.5533 -29.5466 -29.5466 -29.5325 -29.5325 -29.5166 -29.5166 -29.4990 -29.4990 -29.4850 -29.4850 -29.4138 -29.4138 -29.3867 -29.3867 -29.3646 -29.3646 -29.3529 -29.3529 -28.6955 -28.6955 -28.6911 -28.6911 -28.6781 -28.6781 -28.6664 -28.6664 -28.6476 -28.6476 -28.6321 -28.6321 -28.6256 -28.6256 -28.6198 -28.6198 -28.6060 -28.6060 -28.5958 -28.5958 -28.5844 -28.5844 -28.5762 -28.5762 -28.5704 -28.5704 -28.5622 -28.5622 -28.5147 -28.5147 -28.5012 -28.5012 -28.4923 -28.4923 -28.4603 -28.4603 -28.4280 -28.4280 -28.4246 -28.4246 -28.4173 -28.4173 -28.4101 -28.4101 -28.3938 -28.3938 -28.3883 -28.3883 -28.3741 -28.3741 -28.3520 -28.3520 -28.3405 -28.3405 -28.3175 -28.3175 -28.3110 -28.3110 -28.2934 -28.2934 -28.2871 -28.2871 -28.2593 -28.2593 7.7299 7.7299 8.3250 8.3250 8.3443 8.3443 9.4857 9.4857 9.9414 9.9414 10.1124 10.1124 10.1928 10.1928 10.1969 10.1969 10.3091 10.3091 10.4306 10.4306 10.5217 10.5217 10.6072 10.6072 10.6636 10.6636 10.7211 10.7211 10.8326 10.8326 10.8812 10.8812 10.9648 10.9648 11.0084 11.0084 11.0357 11.0357 11.1531 11.1531 11.1757 11.1757 11.3411 11.3411 11.3794 11.3794 11.6084 11.6084 11.6905 11.6905 11.7339 11.7339 11.7608 11.7608 11.8276 11.8276 11.8647 11.8647 11.8796 11.8796 11.9487 11.9487 12.0696 12.0696 12.1200 12.1200 12.1212 12.1212 12.1726 12.1726 12.2594 12.2594 12.2692 12.2692 12.2749 12.2749 12.2991 12.2991 12.3287 12.3287 12.3619 12.3619 12.3688 12.3688 12.4371 12.4371 12.4441 12.4441 12.4702 12.4702 12.4741 12.4741 12.4990 12.4990 12.5187 12.5187 12.5546 12.5546 12.6681 12.6681 12.6947 12.6947 12.7312 12.7312 12.7581 12.7581 12.8075 12.8075 12.8918 12.8918 12.9294 12.9294 13.0203 13.0203 13.0278 13.0278 13.0755 13.0755 13.1191 13.1191 13.2007 13.2007 13.2968 13.2968 13.4409 13.4409 13.5425 13.5425 13.7241 13.7241 13.7712 13.7712 13.7883 13.7883 13.8466 13.8466 13.9858 13.9858 14.0318 14.0318 14.0612 14.0612 14.0976 14.0976 14.1786 14.1786 14.2195 14.2195 14.3557 14.3557 14.3644 14.3644 14.3995 14.3995 14.4312 14.4312 14.4985 14.4985 14.5465 14.5465 14.5698 14.5698 14.6247 14.6247 14.6406 14.6406 14.7117 14.7117 14.7402 14.7402 14.8728 14.8728 14.8757 14.8757 14.9153 14.9153 14.9382 14.9382 15.0027 15.0027 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3477 0.3477 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30537 PWs) bands (ev): -57.5083 -57.5083 -57.5047 -57.5047 -57.4850 -57.4850 -57.4772 -57.4772 -57.4375 -57.4375 -57.4318 -57.4318 -57.4114 -57.4114 -57.4113 -57.4113 -57.4080 -57.4080 -57.4074 -57.4074 -57.4072 -57.4072 -57.4069 -57.4069 -57.3883 -57.3883 -57.3879 -57.3879 -57.3848 -57.3848 -57.3831 -57.3831 -29.6255 -29.6255 -29.6250 -29.6250 -29.5901 -29.5901 -29.5873 -29.5873 -29.5670 -29.5670 -29.5661 -29.5661 -29.5527 -29.5527 -29.5500 -29.5500 -29.5261 -29.5261 -29.5188 -29.5188 -29.4969 -29.4969 -29.4901 -29.4901 -29.4072 -29.4072 -29.3944 -29.3944 -29.3603 -29.3603 -29.3549 -29.3549 -28.6946 -28.6946 -28.6924 -28.6924 -28.6755 -28.6755 -28.6698 -28.6698 -28.6443 -28.6443 -28.6362 -28.6362 -28.6253 -28.6253 -28.6209 -28.6209 -28.6046 -28.6046 -28.6007 -28.6007 -28.5788 -28.5788 -28.5761 -28.5761 -28.5669 -28.5669 -28.5515 -28.5515 -28.5328 -28.5328 -28.5187 -28.5187 -28.4693 -28.4693 -28.4516 -28.4516 -28.4350 -28.4350 -28.4260 -28.4260 -28.4184 -28.4184 -28.4151 -28.4151 -28.3902 -28.3902 -28.3855 -28.3855 -28.3728 -28.3728 -28.3631 -28.3631 -28.3302 -28.3302 -28.3198 -28.3198 -28.3105 -28.3105 -28.3038 -28.3038 -28.2749 -28.2749 -28.2635 -28.2635 7.8007 7.8007 8.0079 8.0079 8.7501 8.7501 9.1980 9.1980 10.0895 10.0895 10.1278 10.1278 10.1682 10.1682 10.1874 10.1874 10.3661 10.3661 10.4331 10.4331 10.4960 10.4960 10.6120 10.6120 10.6841 10.6841 10.7040 10.7040 10.7729 10.7729 10.8187 10.8187 10.9562 10.9562 11.0441 11.0441 11.1139 11.1139 11.1563 11.1563 11.1678 11.1678 11.3146 11.3146 11.4342 11.4342 11.5501 11.5501 11.7227 11.7227 11.7438 11.7438 11.7524 11.7524 11.7975 11.7975 11.8637 11.8637 11.8724 11.8724 11.9972 11.9972 12.0605 12.0605 12.1026 12.1026 12.1193 12.1193 12.1528 12.1528 12.2088 12.2088 12.2190 12.2190 12.2650 12.2650 12.3214 12.3214 12.3471 12.3471 12.3537 12.3537 12.3710 12.3710 12.4256 12.4256 12.4441 12.4441 12.4731 12.4731 12.4929 12.4929 12.5305 12.5305 12.5933 12.5933 12.6169 12.6169 12.6426 12.6426 12.6648 12.6648 12.6705 12.6705 12.7661 12.7661 12.7903 12.7903 12.9254 12.9254 12.9558 12.9558 13.0073 13.0073 13.0387 13.0387 13.0647 13.0647 13.1420 13.1420 13.1708 13.1708 13.2012 13.2012 13.4942 13.4942 13.6208 13.6208 13.6295 13.6295 13.7082 13.7082 13.8074 13.8074 13.8862 13.8862 13.9947 13.9947 14.0748 14.0748 14.1396 14.1396 14.1828 14.1828 14.1897 14.1897 14.2413 14.2413 14.3068 14.3068 14.3193 14.3193 14.3466 14.3466 14.3842 14.3842 14.4320 14.4320 14.4604 14.4604 14.5687 14.5687 14.6117 14.6117 14.6961 14.6961 14.7501 14.7501 14.7670 14.7670 14.8269 14.8269 14.8722 14.8722 14.9019 14.9019 15.0057 15.0057 15.0468 15.0468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30558 PWs) bands (ev): -57.4992 -57.4992 -57.4899 -57.4899 -57.4831 -57.4831 -57.4628 -57.4628 -57.4532 -57.4532 -57.4411 -57.4411 -57.4242 -57.4242 -57.4222 -57.4222 -57.4077 -57.4077 -57.4073 -57.4073 -57.4068 -57.4068 -57.4065 -57.4065 -57.3886 -57.3886 -57.3864 -57.3864 -57.3834 -57.3834 -57.3815 -57.3815 -29.6107 -29.6107 -29.6054 -29.6054 -29.5812 -29.5812 -29.5765 -29.5765 -29.5669 -29.5669 -29.5640 -29.5640 -29.5458 -29.5458 -29.5436 -29.5436 -29.5021 -29.5021 -29.4849 -29.4849 -29.4762 -29.4762 -29.4659 -29.4659 -29.4361 -29.4361 -29.4088 -29.4088 -29.3809 -29.3809 -29.3717 -29.3717 -28.6997 -28.6997 -28.6885 -28.6885 -28.6827 -28.6827 -28.6548 -28.6548 -28.6462 -28.6462 -28.6402 -28.6402 -28.6254 -28.6254 -28.6150 -28.6150 -28.5799 -28.5799 -28.5724 -28.5724 -28.5505 -28.5505 -28.5416 -28.5416 -28.5330 -28.5330 -28.5266 -28.5266 -28.5168 -28.5168 -28.5004 -28.5004 -28.4947 -28.4947 -28.4807 -28.4807 -28.4670 -28.4670 -28.4606 -28.4606 -28.4554 -28.4554 -28.4172 -28.4172 -28.4133 -28.4133 -28.4006 -28.4006 -28.3917 -28.3917 -28.3660 -28.3660 -28.3638 -28.3638 -28.3435 -28.3435 -28.3431 -28.3431 -28.3008 -28.3008 -28.2912 -28.2912 -28.2636 -28.2636 8.5586 8.5586 9.0376 9.0376 9.0403 9.0403 9.5558 9.5558 9.7715 9.7715 9.8073 9.8073 9.9920 9.9920 10.1047 10.1047 10.4119 10.4119 10.5406 10.5406 10.5497 10.5497 10.5788 10.5788 10.6984 10.6984 10.7691 10.7691 10.7901 10.7901 10.8070 10.8070 10.9340 10.9340 11.1746 11.1746 11.2128 11.2128 11.2222 11.2222 11.4021 11.4021 11.4286 11.4286 11.6593 11.6593 11.6669 11.6669 11.7658 11.7658 11.7976 11.7976 11.8641 11.8641 11.9238 11.9238 11.9460 11.9460 11.9563 11.9563 12.0034 12.0034 12.0049 12.0049 12.0935 12.0935 12.1582 12.1582 12.1709 12.1709 12.2233 12.2233 12.2379 12.2379 12.3027 12.3027 12.3281 12.3281 12.3380 12.3380 12.3616 12.3616 12.3878 12.3878 12.3926 12.3926 12.4173 12.4173 12.4217 12.4217 12.4380 12.4380 12.4427 12.4427 12.4528 12.4528 12.4787 12.4787 12.4941 12.4941 12.4996 12.4996 12.5152 12.5152 12.6021 12.6021 12.6473 12.6473 12.6518 12.6518 12.6767 12.6767 12.7871 12.7871 12.8931 12.8931 12.9208 12.9208 12.9454 12.9454 12.9651 12.9651 12.9907 12.9907 12.9980 12.9980 13.0231 13.0231 13.1523 13.1523 13.3975 13.3975 13.6886 13.6886 13.7512 13.7512 13.8700 13.8700 13.9135 13.9135 14.1212 14.1212 14.1672 14.1672 14.2635 14.2635 14.3347 14.3347 14.4779 14.4779 14.4944 14.4944 14.5270 14.5270 14.5753 14.5753 14.6029 14.6029 14.6493 14.6493 14.6681 14.6681 14.7039 14.7039 14.7373 14.7373 14.7392 14.7392 14.8098 14.8098 14.8420 14.8420 14.8636 14.8636 14.9115 14.9115 14.9810 14.9810 15.0133 15.0133 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9284 0.9284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30555 PWs) bands (ev): -57.4973 -57.4973 -57.4933 -57.4933 -57.4780 -57.4780 -57.4692 -57.4692 -57.4490 -57.4490 -57.4436 -57.4436 -57.4235 -57.4235 -57.4228 -57.4228 -57.4074 -57.4074 -57.4072 -57.4072 -57.4068 -57.4068 -57.4064 -57.4064 -57.3880 -57.3880 -57.3875 -57.3875 -57.3822 -57.3822 -57.3812 -57.3812 -29.6094 -29.6094 -29.6068 -29.6068 -29.5801 -29.5801 -29.5777 -29.5777 -29.5660 -29.5660 -29.5646 -29.5646 -29.5454 -29.5454 -29.5443 -29.5443 -29.4976 -29.4976 -29.4888 -29.4888 -29.4750 -29.4750 -29.4707 -29.4707 -29.4281 -29.4281 -29.4152 -29.4152 -29.3778 -29.3778 -29.3733 -29.3733 -28.6979 -28.6979 -28.6933 -28.6933 -28.6754 -28.6754 -28.6634 -28.6634 -28.6442 -28.6442 -28.6380 -28.6380 -28.6254 -28.6254 -28.6169 -28.6169 -28.5733 -28.5733 -28.5676 -28.5676 -28.5531 -28.5531 -28.5465 -28.5465 -28.5337 -28.5337 -28.5288 -28.5288 -28.5189 -28.5189 -28.5120 -28.5120 -28.4836 -28.4836 -28.4780 -28.4780 -28.4636 -28.4636 -28.4612 -28.4612 -28.4487 -28.4487 -28.4283 -28.4283 -28.4113 -28.4113 -28.4019 -28.4019 -28.3874 -28.3874 -28.3779 -28.3779 -28.3539 -28.3539 -28.3478 -28.3478 -28.3332 -28.3332 -28.3157 -28.3157 -28.2787 -28.2787 -28.2675 -28.2675 8.6172 8.6172 8.7857 8.7857 9.3223 9.3223 9.5305 9.5305 9.6945 9.6945 9.8494 9.8494 9.9555 9.9555 10.0634 10.0634 10.4854 10.4854 10.5306 10.5306 10.5721 10.5721 10.6001 10.6001 10.6766 10.6766 10.7354 10.7354 10.8152 10.8152 10.8383 10.8383 10.9003 10.9003 10.9801 10.9801 11.2497 11.2497 11.3259 11.3259 11.4402 11.4402 11.5070 11.5070 11.6058 11.6058 11.6422 11.6422 11.7314 11.7314 11.8058 11.8058 11.9009 11.9009 11.9381 11.9381 11.9484 11.9484 11.9957 11.9957 11.9991 11.9991 12.0168 12.0168 12.0515 12.0515 12.0999 12.0999 12.1693 12.1693 12.2101 12.2101 12.2243 12.2243 12.3001 12.3001 12.3241 12.3241 12.3352 12.3352 12.3756 12.3756 12.3863 12.3863 12.3984 12.3984 12.4162 12.4162 12.4319 12.4319 12.4362 12.4362 12.4442 12.4442 12.4526 12.4526 12.4809 12.4809 12.5000 12.5000 12.5178 12.5178 12.5348 12.5348 12.5899 12.5899 12.6422 12.6422 12.7117 12.7117 12.7426 12.7426 12.7504 12.7504 12.8604 12.8604 12.8796 12.8796 12.8929 12.8929 12.9534 12.9534 12.9960 12.9960 13.0072 13.0072 13.0133 13.0133 13.2519 13.2519 13.4579 13.4579 13.4694 13.4694 13.6485 13.6485 14.0013 14.0013 14.1425 14.1425 14.1680 14.1680 14.2074 14.2074 14.2957 14.2957 14.3271 14.3271 14.3815 14.3815 14.4190 14.4190 14.4567 14.4567 14.4817 14.4817 14.4974 14.4974 14.5461 14.5461 14.6993 14.6993 14.7260 14.7260 14.7474 14.7474 14.7917 14.7917 14.8195 14.8195 14.8295 14.8295 14.9490 14.9490 14.9603 14.9603 14.9890 14.9890 15.0731 15.0731 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1323 0.1323 0.0614 0.0614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30536 PWs) bands (ev): -57.5124 -57.5124 -57.5054 -57.5054 -57.4904 -57.4904 -57.4774 -57.4774 -57.4365 -57.4365 -57.4266 -57.4266 -57.4094 -57.4094 -57.4084 -57.4084 -57.4082 -57.4082 -57.4072 -57.4072 -57.4070 -57.4070 -57.4065 -57.4065 -57.3887 -57.3887 -57.3886 -57.3886 -57.3860 -57.3860 -57.3827 -57.3827 -29.6319 -29.6319 -29.6309 -29.6309 -29.5965 -29.5965 -29.5886 -29.5886 -29.5679 -29.5679 -29.5656 -29.5656 -29.5563 -29.5563 -29.5479 -29.5479 -29.5375 -29.5375 -29.5257 -29.5257 -29.5073 -29.5073 -29.4883 -29.4883 -29.4085 -29.4085 -29.3818 -29.3818 -29.3602 -29.3602 -29.3487 -29.3487 -28.6944 -28.6944 -28.6925 -28.6925 -28.6752 -28.6752 -28.6728 -28.6728 -28.6470 -28.6470 -28.6287 -28.6287 -28.6257 -28.6257 -28.6192 -28.6192 -28.6154 -28.6154 -28.6088 -28.6088 -28.5919 -28.5919 -28.5834 -28.5834 -28.5778 -28.5778 -28.5638 -28.5638 -28.5159 -28.5159 -28.5022 -28.5022 -28.4928 -28.4928 -28.4546 -28.4546 -28.4209 -28.4209 -28.4154 -28.4154 -28.4106 -28.4106 -28.4063 -28.4063 -28.3949 -28.3949 -28.3848 -28.3848 -28.3706 -28.3706 -28.3425 -28.3425 -28.3284 -28.3284 -28.3121 -28.3121 -28.2997 -28.2997 -28.2915 -28.2915 -28.2813 -28.2813 -28.2607 -28.2607 7.5457 7.5457 8.1597 8.1597 8.1794 8.1794 9.3974 9.3974 9.8488 9.8488 10.1941 10.1941 10.2178 10.2178 10.2998 10.2998 10.3222 10.3222 10.3587 10.3587 10.5020 10.5020 10.5411 10.5411 10.5823 10.5823 10.6188 10.6188 10.9289 10.9289 10.9549 10.9549 11.0288 11.0288 11.0384 11.0384 11.0556 11.0556 11.0572 11.0572 11.0894 11.0894 11.2028 11.2028 11.3161 11.3161 11.5516 11.5516 11.6833 11.6833 11.7207 11.7207 11.7599 11.7599 11.8046 11.8046 11.8145 11.8145 11.9135 11.9135 12.0051 12.0051 12.0487 12.0487 12.0511 12.0511 12.1563 12.1563 12.1598 12.1598 12.1805 12.1805 12.2074 12.2074 12.2611 12.2611 12.2913 12.2913 12.3025 12.3025 12.3476 12.3476 12.3590 12.3590 12.4076 12.4076 12.4428 12.4428 12.5426 12.5426 12.5484 12.5484 12.5744 12.5744 12.5878 12.5878 12.6880 12.6880 12.7679 12.7679 12.8376 12.8376 12.8462 12.8462 12.8648 12.8648 12.9191 12.9191 12.9331 12.9331 12.9628 12.9628 13.0086 13.0086 13.0362 13.0362 13.0941 13.0941 13.1100 13.1100 13.2311 13.2311 13.4297 13.4297 13.5335 13.5335 13.7186 13.7186 13.7525 13.7525 13.8129 13.8129 13.9187 13.9187 13.9933 13.9933 14.0417 14.0417 14.0708 14.0708 14.1061 14.1061 14.1495 14.1495 14.1659 14.1659 14.2031 14.2031 14.2761 14.2761 14.2793 14.2793 14.3680 14.3680 14.4155 14.4155 14.4558 14.4558 14.4719 14.4719 14.4942 14.4942 14.5305 14.5305 14.5889 14.5889 14.7551 14.7551 14.7930 14.7930 14.8238 14.8238 14.9227 14.9227 14.9587 14.9587 14.9631 14.9631 14.9913 14.9913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5484 0.5484 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30530 PWs) bands (ev): -57.5115 -57.5115 -57.5082 -57.5082 -57.4870 -57.4870 -57.4805 -57.4805 -57.4340 -57.4340 -57.4285 -57.4285 -57.4083 -57.4083 -57.4082 -57.4082 -57.4078 -57.4078 -57.4077 -57.4077 -57.4070 -57.4070 -57.4064 -57.4064 -57.3883 -57.3883 -57.3882 -57.3882 -57.3850 -57.3850 -57.3837 -57.3837 -29.6319 -29.6319 -29.6309 -29.6309 -29.5949 -29.5949 -29.5904 -29.5904 -29.5673 -29.5673 -29.5660 -29.5660 -29.5555 -29.5555 -29.5524 -29.5524 -29.5317 -29.5317 -29.5267 -29.5267 -29.5037 -29.5037 -29.4941 -29.4941 -29.4021 -29.4021 -29.3894 -29.3894 -29.3560 -29.3560 -29.3506 -29.3506 -28.6940 -28.6940 -28.6923 -28.6923 -28.6754 -28.6754 -28.6736 -28.6736 -28.6436 -28.6436 -28.6341 -28.6341 -28.6234 -28.6234 -28.6194 -28.6194 -28.6175 -28.6175 -28.6125 -28.6125 -28.5879 -28.5879 -28.5845 -28.5845 -28.5697 -28.5697 -28.5535 -28.5535 -28.5347 -28.5347 -28.5190 -28.5190 -28.4691 -28.4691 -28.4479 -28.4479 -28.4297 -28.4297 -28.4200 -28.4200 -28.4103 -28.4103 -28.4061 -28.4061 -28.3895 -28.3895 -28.3836 -28.3836 -28.3680 -28.3680 -28.3548 -28.3548 -28.3223 -28.3223 -28.3116 -28.3116 -28.3038 -28.3038 -28.2897 -28.2897 -28.2754 -28.2754 -28.2645 -28.2645 7.6185 7.6185 7.8316 7.8316 8.6021 8.6021 9.0764 9.0764 10.0777 10.0777 10.2074 10.2074 10.2199 10.2199 10.2768 10.2768 10.3410 10.3410 10.3498 10.3498 10.4089 10.4089 10.4442 10.4442 10.7066 10.7066 10.7113 10.7113 10.8499 10.8499 10.8801 10.8801 10.9497 10.9497 10.9848 10.9848 11.1164 11.1164 11.1475 11.1475 11.1515 11.1515 11.2002 11.2002 11.3750 11.3750 11.5178 11.5178 11.6807 11.6807 11.7097 11.7097 11.7288 11.7288 11.7747 11.7747 11.8566 11.8566 11.9506 11.9506 11.9607 11.9607 12.0322 12.0322 12.0742 12.0742 12.1318 12.1318 12.1674 12.1674 12.1834 12.1834 12.2086 12.2086 12.2220 12.2220 12.2334 12.2334 12.2408 12.2408 12.3845 12.3845 12.3939 12.3939 12.4630 12.4630 12.5009 12.5009 12.5056 12.5056 12.5334 12.5334 12.6087 12.6087 12.6167 12.6167 12.7390 12.7390 12.7665 12.7665 12.7836 12.7836 12.7940 12.7940 12.8013 12.8013 12.8483 12.8483 12.9481 12.9481 13.0313 13.0313 13.0566 13.0566 13.0674 13.0674 13.1070 13.1070 13.1203 13.1203 13.2578 13.2578 13.3252 13.3252 13.5834 13.5834 13.6798 13.6798 13.7952 13.7952 13.8628 13.8628 13.8957 13.8957 13.9533 13.9533 14.0715 14.0715 14.0973 14.0973 14.1139 14.1139 14.1685 14.1685 14.2049 14.2049 14.2226 14.2226 14.2509 14.2509 14.3068 14.3068 14.3164 14.3164 14.3680 14.3680 14.4406 14.4406 14.4496 14.4496 14.4731 14.4731 14.4869 14.4869 14.6075 14.6075 14.7162 14.7162 14.8294 14.8294 14.8527 14.8527 14.8839 14.8839 14.9228 14.9228 15.0171 15.0171 15.0335 15.0335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30534 PWs) bands (ev): -57.5012 -57.5012 -57.4932 -57.4932 -57.4839 -57.4839 -57.4648 -57.4648 -57.4504 -57.4504 -57.4385 -57.4385 -57.4204 -57.4204 -57.4188 -57.4188 -57.4085 -57.4085 -57.4067 -57.4067 -57.4066 -57.4066 -57.4064 -57.4064 -57.3884 -57.3884 -57.3875 -57.3875 -57.3834 -57.3834 -57.3807 -57.3807 -29.6126 -29.6126 -29.6075 -29.6075 -29.5823 -29.5823 -29.5810 -29.5810 -29.5655 -29.5655 -29.5623 -29.5623 -29.5475 -29.5475 -29.5442 -29.5442 -29.5149 -29.5149 -29.4957 -29.4957 -29.4808 -29.4808 -29.4738 -29.4738 -29.4300 -29.4300 -29.4014 -29.4014 -29.3766 -29.3766 -29.3651 -29.3651 -28.6982 -28.6982 -28.6928 -28.6928 -28.6817 -28.6817 -28.6685 -28.6685 -28.6428 -28.6428 -28.6266 -28.6266 -28.6151 -28.6151 -28.6097 -28.6097 -28.5924 -28.5924 -28.5845 -28.5845 -28.5779 -28.5779 -28.5574 -28.5574 -28.5419 -28.5419 -28.5414 -28.5414 -28.5123 -28.5123 -28.5001 -28.5001 -28.4921 -28.4921 -28.4804 -28.4804 -28.4458 -28.4458 -28.4424 -28.4424 -28.4306 -28.4306 -28.4147 -28.4147 -28.4085 -28.4085 -28.3961 -28.3961 -28.3822 -28.3822 -28.3711 -28.3711 -28.3555 -28.3555 -28.3504 -28.3504 -28.3225 -28.3225 -28.3022 -28.3022 -28.2944 -28.2944 -28.2688 -28.2688 8.2480 8.2480 8.7826 8.7826 8.7979 8.7979 9.7292 9.7292 9.9952 9.9952 10.0294 10.0294 10.0732 10.0732 10.2753 10.2753 10.2993 10.2993 10.4523 10.4523 10.5238 10.5238 10.5580 10.5580 10.6438 10.6438 10.6606 10.6606 10.7377 10.7377 10.8706 10.8706 10.9293 10.9293 11.1260 11.1260 11.1810 11.1810 11.1894 11.1894 11.3128 11.3128 11.3709 11.3709 11.6145 11.6145 11.6351 11.6351 11.6975 11.6975 11.8403 11.8403 11.8548 11.8548 11.8704 11.8704 11.8920 11.8920 11.9192 11.9192 11.9718 11.9718 12.0207 12.0207 12.0583 12.0583 12.0735 12.0735 12.1596 12.1596 12.2075 12.2075 12.2118 12.2118 12.2874 12.2874 12.3208 12.3208 12.3325 12.3325 12.3507 12.3507 12.3688 12.3688 12.4010 12.4010 12.4092 12.4092 12.4237 12.4237 12.4424 12.4424 12.4730 12.4730 12.4859 12.4859 12.5151 12.5151 12.5360 12.5360 12.5925 12.5925 12.6236 12.6236 12.6573 12.6573 12.6807 12.6807 12.7932 12.7932 12.8074 12.8074 12.8822 12.8822 12.9604 12.9604 13.0083 13.0083 13.0505 13.0505 13.0575 13.0575 13.0830 13.0830 13.2161 13.2161 13.2297 13.2297 13.3077 13.3077 13.4255 13.4255 13.6995 13.6995 13.7858 13.7858 13.8264 13.8264 13.9316 13.9316 14.0176 14.0176 14.0710 14.0710 14.1445 14.1445 14.1719 14.1719 14.2393 14.2393 14.2823 14.2823 14.4060 14.4060 14.4410 14.4410 14.4683 14.4683 14.5145 14.5145 14.6729 14.6729 14.6815 14.6815 14.7560 14.7560 14.7693 14.7693 14.7961 14.7961 14.8925 14.8925 14.9057 14.9057 15.0612 15.0612 15.1113 15.1113 15.1275 15.1275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6232 0.6232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30544 PWs) bands (ev): -57.5003 -57.5003 -57.4967 -57.4967 -57.4787 -57.4787 -57.4705 -57.4705 -57.4460 -57.4460 -57.4407 -57.4407 -57.4204 -57.4204 -57.4197 -57.4197 -57.4076 -57.4076 -57.4072 -57.4072 -57.4069 -57.4069 -57.4067 -57.4067 -57.3880 -57.3880 -57.3875 -57.3875 -57.3828 -57.3828 -57.3819 -57.3819 -29.6117 -29.6117 -29.6084 -29.6084 -29.5829 -29.5829 -29.5807 -29.5807 -29.5652 -29.5652 -29.5626 -29.5626 -29.5469 -29.5469 -29.5453 -29.5453 -29.5098 -29.5098 -29.4997 -29.4997 -29.4804 -29.4804 -29.4769 -29.4769 -29.4225 -29.4225 -29.4088 -29.4088 -29.3728 -29.3728 -29.3670 -29.3670 -28.6973 -28.6973 -28.6936 -28.6936 -28.6805 -28.6805 -28.6708 -28.6708 -28.6396 -28.6396 -28.6306 -28.6306 -28.6186 -28.6186 -28.6072 -28.6072 -28.5905 -28.5905 -28.5866 -28.5866 -28.5686 -28.5686 -28.5563 -28.5563 -28.5431 -28.5431 -28.5377 -28.5377 -28.5295 -28.5295 -28.5138 -28.5138 -28.4739 -28.4739 -28.4692 -28.4692 -28.4492 -28.4492 -28.4418 -28.4418 -28.4343 -28.4343 -28.4205 -28.4205 -28.4044 -28.4044 -28.3975 -28.3975 -28.3805 -28.3805 -28.3721 -28.3721 -28.3573 -28.3573 -28.3481 -28.3481 -28.3204 -28.3204 -28.3118 -28.3118 -28.2837 -28.2837 -28.2727 -28.2727 8.3123 8.3123 8.4993 8.4993 9.1501 9.1501 9.5168 9.5168 9.9982 9.9982 10.0494 10.0494 10.1235 10.1235 10.2035 10.2035 10.4141 10.4141 10.4539 10.4539 10.5051 10.5051 10.5304 10.5304 10.6318 10.6318 10.6919 10.6919 10.7594 10.7594 10.8582 10.8582 10.9344 10.9344 10.9957 10.9957 11.1683 11.1683 11.2341 11.2341 11.3949 11.3949 11.4768 11.4768 11.5517 11.5517 11.6048 11.6048 11.7292 11.7292 11.7881 11.7881 11.8569 11.8569 11.8657 11.8657 11.9011 11.9011 11.9093 11.9093 11.9860 11.9860 12.0310 12.0310 12.0501 12.0501 12.0923 12.0923 12.1403 12.1403 12.1502 12.1502 12.2299 12.2299 12.2446 12.2446 12.2919 12.2919 12.3045 12.3045 12.3408 12.3408 12.3526 12.3526 12.3628 12.3628 12.4018 12.4018 12.4353 12.4353 12.4473 12.4473 12.5014 12.5014 12.5342 12.5342 12.5641 12.5641 12.5974 12.5974 12.6045 12.6045 12.6368 12.6368 12.6722 12.6722 12.7550 12.7550 12.7907 12.7907 12.8383 12.8383 12.8559 12.8559 12.9451 12.9451 12.9731 12.9731 12.9984 12.9984 13.0323 13.0323 13.0433 13.0433 13.1770 13.1770 13.2369 13.2369 13.3639 13.3639 13.4823 13.4823 13.6081 13.6081 13.6885 13.6885 13.9246 13.9246 14.0384 14.0384 14.0502 14.0502 14.0983 14.0983 14.1280 14.1280 14.1874 14.1874 14.2392 14.2392 14.2842 14.2842 14.3408 14.3408 14.3678 14.3678 14.4464 14.4464 14.4897 14.4897 14.5955 14.5955 14.6263 14.6263 14.7374 14.7374 14.8169 14.8169 14.9140 14.9140 14.9561 14.9561 14.9655 14.9655 15.0516 15.0516 15.0860 15.0860 15.1244 15.1245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30532 PWs) bands (ev): -57.4942 -57.4942 -57.4826 -57.4826 -57.4815 -57.4815 -57.4590 -57.4590 -57.4582 -57.4582 -57.4443 -57.4443 -57.4278 -57.4278 -57.4276 -57.4276 -57.4073 -57.4073 -57.4069 -57.4069 -57.4068 -57.4068 -57.4053 -57.4053 -57.3878 -57.3878 -57.3872 -57.3872 -57.3813 -57.3813 -57.3810 -57.3810 -29.6045 -29.6045 -29.5970 -29.5970 -29.5826 -29.5826 -29.5743 -29.5743 -29.5653 -29.5653 -29.5586 -29.5586 -29.5446 -29.5446 -29.5430 -29.5430 -29.4871 -29.4871 -29.4803 -29.4803 -29.4714 -29.4714 -29.4568 -29.4568 -29.4455 -29.4455 -29.4187 -29.4187 -29.3861 -29.3861 -29.3786 -29.3786 -28.7008 -28.7008 -28.6929 -28.6929 -28.6847 -28.6847 -28.6653 -28.6653 -28.6417 -28.6417 -28.6261 -28.6261 -28.6125 -28.6125 -28.6094 -28.6094 -28.5851 -28.5851 -28.5775 -28.5775 -28.5467 -28.5467 -28.5348 -28.5348 -28.5196 -28.5196 -28.5113 -28.5113 -28.5041 -28.5041 -28.4986 -28.4986 -28.4950 -28.4950 -28.4868 -28.4868 -28.4751 -28.4751 -28.4673 -28.4673 -28.4597 -28.4597 -28.4250 -28.4250 -28.4163 -28.4163 -28.4070 -28.4070 -28.3971 -28.3971 -28.3764 -28.3764 -28.3702 -28.3702 -28.3558 -28.3558 -28.3360 -28.3360 -28.3085 -28.3085 -28.2949 -28.2949 -28.2725 -28.2725 9.0104 9.0104 9.1605 9.1605 9.3779 9.3779 9.6131 9.6131 9.6388 9.6388 9.6854 9.6854 10.0952 10.0952 10.1039 10.1039 10.4124 10.4124 10.5023 10.5023 10.5313 10.5313 10.6593 10.6593 10.6702 10.6702 10.6729 10.6729 10.7166 10.7166 10.7416 10.7416 10.7755 10.7755 11.1749 11.1749 11.1888 11.1888 11.3564 11.3564 11.3825 11.3825 11.5304 11.5304 11.7236 11.7236 11.7676 11.7676 11.8021 11.8021 11.8314 11.8314 11.8685 11.8685 11.9056 11.9056 11.9162 11.9162 11.9495 11.9495 11.9708 11.9708 11.9987 11.9987 12.0438 12.0438 12.0645 12.0645 12.1583 12.1583 12.1779 12.1779 12.2176 12.2176 12.2238 12.2238 12.2393 12.2393 12.2819 12.2819 12.3188 12.3188 12.3279 12.3279 12.3576 12.3576 12.3835 12.3835 12.4348 12.4348 12.4364 12.4364 12.4470 12.4470 12.4926 12.4926 12.5342 12.5342 12.5565 12.5565 12.5810 12.5810 12.5889 12.5889 12.6169 12.6169 12.6905 12.6905 12.6940 12.6940 12.7508 12.7508 12.7754 12.7754 12.7939 12.7939 12.7991 12.7991 12.8667 12.8667 12.9221 12.9221 12.9524 12.9524 12.9618 12.9618 13.0700 13.0700 13.1448 13.1448 13.3469 13.3469 13.6117 13.6117 13.7526 13.7526 13.7946 13.7946 13.8027 13.8027 14.0279 14.0279 14.0936 14.0936 14.2006 14.2006 14.2320 14.2320 14.2544 14.2544 14.2829 14.2829 14.3068 14.3068 14.3947 14.3947 14.5154 14.5154 14.5651 14.5651 14.7439 14.7439 14.7744 14.7744 14.7834 14.7834 14.8456 14.8456 14.8736 14.8736 14.9356 14.9356 15.0414 15.0414 15.0638 15.0638 15.0832 15.0832 15.1205 15.1205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30545 PWs) bands (ev): -57.4926 -57.4926 -57.4886 -57.4886 -57.4750 -57.4750 -57.4675 -57.4675 -57.4507 -57.4507 -57.4461 -57.4461 -57.4280 -57.4280 -57.4276 -57.4276 -57.4075 -57.4075 -57.4072 -57.4072 -57.4068 -57.4068 -57.4061 -57.4061 -57.3879 -57.3879 -57.3876 -57.3876 -57.3813 -57.3813 -57.3812 -57.3812 -29.6034 -29.6034 -29.5987 -29.5987 -29.5804 -29.5804 -29.5765 -29.5765 -29.5647 -29.5647 -29.5589 -29.5589 -29.5443 -29.5443 -29.5433 -29.5433 -29.4845 -29.4845 -29.4806 -29.4806 -29.4711 -29.4711 -29.4651 -29.4651 -29.4356 -29.4356 -29.4237 -29.4237 -29.3846 -29.3846 -29.3795 -29.3795 -28.6996 -28.6996 -28.6950 -28.6950 -28.6822 -28.6822 -28.6683 -28.6683 -28.6384 -28.6384 -28.6293 -28.6293 -28.6191 -28.6191 -28.6030 -28.6030 -28.5802 -28.5802 -28.5725 -28.5725 -28.5530 -28.5530 -28.5405 -28.5405 -28.5200 -28.5200 -28.5131 -28.5131 -28.5058 -28.5058 -28.4953 -28.4953 -28.4933 -28.4933 -28.4886 -28.4886 -28.4735 -28.4735 -28.4675 -28.4675 -28.4520 -28.4520 -28.4267 -28.4267 -28.4193 -28.4193 -28.4096 -28.4096 -28.3915 -28.3915 -28.3806 -28.3806 -28.3760 -28.3760 -28.3484 -28.3484 -28.3332 -28.3332 -28.3182 -28.3182 -28.2859 -28.2859 -28.2760 -28.2760 9.0498 9.0498 9.1349 9.1349 9.3472 9.3472 9.4546 9.4546 9.7544 9.7544 9.8893 9.8893 9.9793 9.9793 10.0571 10.0571 10.4978 10.4978 10.5020 10.5020 10.5287 10.5287 10.5947 10.5947 10.6278 10.6278 10.6902 10.6902 10.7148 10.7148 10.7341 10.7341 10.8395 10.8395 10.9797 10.9797 11.3020 11.3020 11.3447 11.3447 11.5189 11.5189 11.5667 11.5667 11.6602 11.6602 11.7273 11.7273 11.8165 11.8165 11.8280 11.8280 11.8873 11.8873 11.9014 11.9014 11.9390 11.9390 11.9465 11.9465 11.9522 11.9522 11.9912 11.9912 12.0451 12.0451 12.0467 12.0467 12.1343 12.1343 12.1543 12.1543 12.2170 12.2170 12.2227 12.2227 12.2759 12.2759 12.2897 12.2897 12.3000 12.3000 12.3505 12.3505 12.3575 12.3575 12.4109 12.4109 12.4158 12.4158 12.4198 12.4198 12.4617 12.4617 12.4720 12.4720 12.4922 12.4922 12.5560 12.5560 12.5724 12.5724 12.5830 12.5830 12.6417 12.6417 12.6587 12.6587 12.6893 12.6893 12.7338 12.7338 12.7861 12.7861 12.7981 12.7981 12.8319 12.8319 12.8786 12.8786 12.8976 12.8976 12.9790 12.9790 12.9928 12.9928 13.0238 13.0238 13.2613 13.2613 13.3938 13.3938 13.4607 13.4607 13.5608 13.5608 13.9049 13.9049 14.0091 14.0091 14.0703 14.0703 14.0924 14.0924 14.1677 14.1677 14.2149 14.2149 14.2266 14.2266 14.2471 14.2471 14.2885 14.2885 14.3568 14.3568 14.4873 14.4873 14.5204 14.5204 14.7472 14.7472 14.7665 14.7665 14.8001 14.8001 14.8188 14.8188 14.9436 14.9436 15.0227 15.0227 15.0318 15.0318 15.0429 15.0429 15.0828 15.0828 15.1339 15.1339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9442 0.9442 0.1105 0.1105 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30508 PWs) bands (ev): -57.4902 -57.4902 -57.4808 -57.4808 -57.4797 -57.4797 -57.4622 -57.4622 -57.4548 -57.4548 -57.4446 -57.4446 -57.4294 -57.4294 -57.4292 -57.4292 -57.4081 -57.4081 -57.4065 -57.4065 -57.4061 -57.4061 -57.4059 -57.4059 -57.3879 -57.3879 -57.3877 -57.3877 -57.3813 -57.3813 -57.3800 -57.3800 -29.5998 -29.5998 -29.5904 -29.5904 -29.5839 -29.5839 -29.5759 -29.5759 -29.5641 -29.5641 -29.5526 -29.5526 -29.5450 -29.5450 -29.5428 -29.5428 -29.4878 -29.4878 -29.4740 -29.4740 -29.4658 -29.4658 -29.4555 -29.4555 -29.4523 -29.4523 -29.4236 -29.4236 -29.3889 -29.3889 -29.3803 -29.3803 -28.7014 -28.7014 -28.6983 -28.6983 -28.6856 -28.6856 -28.6699 -28.6699 -28.6346 -28.6346 -28.6242 -28.6242 -28.6025 -28.6025 -28.5951 -28.5951 -28.5885 -28.5885 -28.5788 -28.5788 -28.5651 -28.5651 -28.5428 -28.5428 -28.5195 -28.5195 -28.5170 -28.5170 -28.5046 -28.5046 -28.4965 -28.4965 -28.4873 -28.4873 -28.4831 -28.4831 -28.4642 -28.4642 -28.4524 -28.4524 -28.4391 -28.4391 -28.4200 -28.4200 -28.4183 -28.4183 -28.4177 -28.4177 -28.4103 -28.4103 -28.3983 -28.3983 -28.3743 -28.3743 -28.3467 -28.3467 -28.3311 -28.3311 -28.3189 -28.3189 -28.2959 -28.2959 -28.2841 -28.2841 8.9714 8.9714 9.3355 9.3355 9.3949 9.3949 9.8460 9.8460 9.8556 9.8556 9.8956 9.8956 10.0323 10.0323 10.2643 10.2643 10.2725 10.2725 10.3643 10.3643 10.5222 10.5222 10.5332 10.5332 10.5741 10.5741 10.6057 10.6057 10.6391 10.6391 10.6881 10.6881 10.8527 10.8527 11.1120 11.1120 11.1697 11.1697 11.2773 11.2773 11.4212 11.4212 11.5723 11.5723 11.6424 11.6424 11.6903 11.6903 11.7625 11.7625 11.8100 11.8100 11.8830 11.8830 11.8857 11.8857 11.9040 11.9040 11.9184 11.9184 11.9959 11.9959 12.0753 12.0753 12.0773 12.0773 12.1384 12.1384 12.1512 12.1512 12.1552 12.1552 12.1896 12.1896 12.1953 12.1953 12.2008 12.2008 12.2352 12.2352 12.2787 12.2787 12.2967 12.2967 12.3620 12.3620 12.3701 12.3701 12.3921 12.3921 12.4755 12.4755 12.4794 12.4794 12.4955 12.4955 12.5214 12.5214 12.5288 12.5288 12.5441 12.5441 12.6023 12.6023 12.6632 12.6632 12.7003 12.7003 12.7080 12.7080 12.7413 12.7413 12.7989 12.7989 12.8221 12.8221 12.9147 12.9147 12.9273 12.9273 12.9764 12.9764 13.0150 13.0150 13.0829 13.0829 13.1234 13.1234 13.3679 13.3679 13.4132 13.4132 13.4371 13.4371 13.7014 13.7014 13.7691 13.7691 13.7820 13.7820 13.9212 13.9212 13.9646 13.9646 13.9728 13.9728 13.9998 13.9998 14.1220 14.1220 14.1963 14.1963 14.2195 14.2195 14.2720 14.2720 14.2801 14.2801 14.3060 14.3060 14.7997 14.7997 14.8572 14.8572 14.8990 14.8990 14.9039 14.9039 15.0228 15.0228 15.0407 15.0407 15.1036 15.1036 15.1191 15.1191 15.1759 15.1759 15.2476 15.2476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.8026 0.8026 0.4135 0.4135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 30521 PWs) bands (ev): -57.4890 -57.4890 -57.4861 -57.4861 -57.4737 -57.4737 -57.4673 -57.4673 -57.4499 -57.4499 -57.4460 -57.4460 -57.4301 -57.4301 -57.4296 -57.4296 -57.4078 -57.4078 -57.4073 -57.4073 -57.4066 -57.4066 -57.4058 -57.4058 -57.3883 -57.3883 -57.3877 -57.3877 -57.3812 -57.3812 -57.3805 -57.3805 -29.5993 -29.5993 -29.5921 -29.5921 -29.5818 -29.5818 -29.5774 -29.5774 -29.5641 -29.5641 -29.5530 -29.5530 -29.5446 -29.5446 -29.5426 -29.5426 -29.4848 -29.4848 -29.4771 -29.4771 -29.4665 -29.4665 -29.4626 -29.4626 -29.4406 -29.4406 -29.4283 -29.4283 -29.3877 -29.3877 -29.3810 -29.3810 -28.7012 -28.7012 -28.6978 -28.6978 -28.6860 -28.6860 -28.6713 -28.6713 -28.6324 -28.6324 -28.6269 -28.6269 -28.6046 -28.6046 -28.5952 -28.5952 -28.5869 -28.5869 -28.5693 -28.5693 -28.5652 -28.5652 -28.5501 -28.5501 -28.5239 -28.5239 -28.5163 -28.5163 -28.5115 -28.5115 -28.4938 -28.4938 -28.4829 -28.4829 -28.4802 -28.4802 -28.4638 -28.4638 -28.4477 -28.4477 -28.4402 -28.4402 -28.4293 -28.4293 -28.4166 -28.4166 -28.4146 -28.4146 -28.4072 -28.4072 -28.3963 -28.3963 -28.3817 -28.3817 -28.3462 -28.3462 -28.3288 -28.3288 -28.3191 -28.3191 -28.2934 -28.2934 -28.2866 -28.2866 9.0215 9.0215 9.1617 9.1617 9.5737 9.5737 9.7539 9.7539 9.8796 9.8796 9.8942 9.8942 10.1360 10.1360 10.1466 10.1466 10.3184 10.3184 10.3834 10.3834 10.4707 10.4707 10.5064 10.5064 10.6207 10.6207 10.6286 10.6286 10.6309 10.6309 10.6484 10.6484 10.8892 10.8892 10.9897 10.9897 11.2292 11.2292 11.2646 11.2646 11.5349 11.5349 11.5941 11.5941 11.6747 11.6747 11.6883 11.6883 11.6990 11.6990 11.7798 11.7798 11.8655 11.8655 11.8899 11.8899 11.9151 11.9151 11.9888 11.9888 12.0014 12.0014 12.0494 12.0494 12.0864 12.0864 12.1065 12.1065 12.1291 12.1291 12.1329 12.1329 12.1481 12.1481 12.1760 12.1760 12.2221 12.2221 12.2813 12.2813 12.2917 12.2917 12.3009 12.3009 12.3445 12.3445 12.3928 12.3928 12.4120 12.4120 12.4255 12.4255 12.4563 12.4563 12.4655 12.4655 12.5140 12.5140 12.5558 12.5558 12.5783 12.5783 12.6111 12.6111 12.6163 12.6163 12.6233 12.6233 12.7258 12.7258 12.7482 12.7482 12.8128 12.8128 12.8176 12.8176 12.9088 12.9088 12.9138 12.9138 13.0336 13.0336 13.0574 13.0574 13.1058 13.1058 13.1312 13.1312 13.4111 13.4111 13.4213 13.4213 13.4683 13.4683 13.5954 13.5954 13.7180 13.7180 13.7932 13.7932 13.9455 13.9455 13.9632 13.9632 13.9831 13.9831 14.0535 14.0535 14.0664 14.0664 14.1708 14.1708 14.2095 14.2095 14.2341 14.2341 14.3000 14.3000 14.3418 14.3418 14.8240 14.8240 14.8379 14.8379 14.8567 14.8567 14.9234 14.9234 15.0082 15.0082 15.0512 15.0512 15.0895 15.0895 15.1130 15.1130 15.2255 15.2255 15.2714 15.2714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8269 0.8269 0.6917 0.6917 0.0664 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4323 ev ! total energy = -2819.06245805 Ry Harris-Foulkes estimate = -2819.06245805 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1660.51898853 Ry hartree contribution = 934.93178813 Ry xc contribution = -367.58699606 Ry ewald contribution = -1725.88738814 Ry smearing contrib. (-TS) = -0.00087345 Ry convergence has been achieved in 55 iterations Writing output data file ZrCr2.save init_run : 33.39s CPU 24.96s WALL ( 1 calls) electrons : 4358.28s CPU 3371.81s WALL ( 1 calls) Called by init_run: wfcinit : 32.44s CPU 24.38s WALL ( 1 calls) potinit : 0.48s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 3594.35s CPU 2975.98s WALL ( 55 calls) sum_band : 758.11s CPU 392.65s WALL ( 55 calls) v_of_rho : 2.32s CPU 1.19s WALL ( 56 calls) v_h : 0.29s CPU 0.14s WALL ( 56 calls) v_xc : 2.03s CPU 1.06s WALL ( 56 calls) mix_rho : 2.96s CPU 1.58s WALL ( 55 calls) Called by c_bands: init_us_2 : 21.81s CPU 11.48s WALL ( 1776 calls) cegterg : 3308.50s CPU 2827.13s WALL ( 880 calls) Called by sum_band: Called by *egterg: h_psi : 1977.31s CPU 1506.73s WALL ( 3495 calls) g_psi : 6.26s CPU 6.38s WALL ( 2599 calls) cdiaghg : 702.40s CPU 714.42s WALL ( 3479 calls) cegterg:over : 221.80s CPU 222.31s WALL ( 2599 calls) cegterg:upda : 175.25s CPU 183.60s WALL ( 2599 calls) cegterg:last : 95.74s CPU 95.85s WALL ( 896 calls) cdiaghg:chol : 47.70s CPU 48.80s WALL ( 3479 calls) cdiaghg:inve : 37.32s CPU 38.11s WALL ( 3479 calls) cdiaghg:para : 80.49s CPU 81.21s WALL ( 6958 calls) Called by h_psi: h_psi:vloc : 1454.45s CPU 986.05s WALL ( 3495 calls) h_psi:vnl : 507.77s CPU 508.31s WALL ( 3495 calls) add_vuspsi : 256.69s CPU 257.02s WALL ( 3495 calls) General routines calbec : 251.05s CPU 251.28s WALL ( 3495 calls) fft : 2.39s CPU 1.23s WALL ( 949 calls) fftw : 2062.26s CPU 1270.94s WALL ( 3061608 calls) Parallel routines fft_scatter : 481.57s CPU 380.00s WALL ( 3062557 calls) PWSCF : 1h13m CPU 0h57m WALL This run was terminated on: 1:28:54 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=