Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:37:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 42 12 4680 2220 330 Max 71 43 13 4687 2243 336 Sum 2527 1531 433 168539 80329 12017 bravais-lattice index = 14 lattice parameter (alat) = 9.7321 a.u. unit-cell volume = 1314.4300 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.732089 celldm(2)= 1.000000 celldm(3)= 1.646602 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.646602 ) 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 0.607311 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( -0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( -0.8233010 ) 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 ) ( -0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( -0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( 0.8233010 ) 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 ) ( -0.8233010 ) 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 ) ( -0.8233010 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2024371), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2024371), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2024371), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2024371), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2024371), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2024371), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2024371), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 168539 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 80329 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 576, 164) NL pseudopotentials 1.44 Mb ( 288, 328) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4682) G-vector shells 0.02 Mb ( 2179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 576, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.64 Mb ( 328, 2, 164) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 135.96896, renormalised to 136.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 29.0 secs total energy = -1693.53256947 Ry Harris-Foulkes estimate = -1693.62958039 Ry estimated scf accuracy < 0.15852002 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.1 total cpu time spent up to now is 42.6 secs total energy = -1693.55657490 Ry Harris-Foulkes estimate = -1693.60934110 Ry estimated scf accuracy < 0.09323673 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 3.4 total cpu time spent up to now is 55.4 secs total energy = -1693.58069074 Ry Harris-Foulkes estimate = -1693.58775214 Ry estimated scf accuracy < 0.01482506 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.4 total cpu time spent up to now is 66.3 secs total energy = -1693.58399480 Ry Harris-Foulkes estimate = -1693.58419242 Ry estimated scf accuracy < 0.00057569 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 3.6 total cpu time spent up to now is 79.6 secs total energy = -1693.58413005 Ry Harris-Foulkes estimate = -1693.58416234 Ry estimated scf accuracy < 0.00006597 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.8 total cpu time spent up to now is 91.2 secs total energy = -1693.58414306 Ry Harris-Foulkes estimate = -1693.58414502 Ry estimated scf accuracy < 0.00000365 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.7 secs total energy = -1693.58414396 Ry Harris-Foulkes estimate = -1693.58414563 Ry estimated scf accuracy < 0.00000389 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.6 total cpu time spent up to now is 114.5 secs total energy = -1693.58414471 Ry Harris-Foulkes estimate = -1693.58414471 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 3.9 total cpu time spent up to now is 128.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9969 PWs) bands (ev): -66.4905 -66.4905 -66.4898 -66.4898 -66.4890 -66.4890 -66.4883 -66.4883 -33.4343 -33.4343 -33.4312 -33.4312 -33.4277 -33.4277 -33.4244 -33.4244 -33.1501 -33.1501 -33.1458 -33.1458 -33.1436 -33.1436 -33.1429 -33.1429 -33.1426 -33.1426 -33.1387 -33.1387 -33.1337 -33.1337 -33.1327 -33.1327 -0.2204 -0.2204 0.7067 0.7067 1.2453 1.2453 1.2579 1.2579 1.4727 1.4727 1.4820 1.4820 1.5258 1.5258 1.5319 1.5319 1.5878 1.5878 1.6096 1.6096 1.6218 1.6218 1.6499 1.6499 1.7459 1.7459 1.7647 1.7647 1.7825 1.7825 1.8521 1.8521 1.9589 1.9589 2.0375 2.0375 2.0849 2.0849 2.2515 2.2515 2.2804 2.2804 2.2955 2.2955 2.3012 2.3012 2.3095 2.3095 2.3481 2.3481 2.3905 2.3905 2.4411 2.4411 2.4463 2.4463 2.4709 2.4709 2.4712 2.4712 2.5303 2.5303 2.5526 2.5526 2.5538 2.5538 2.5654 2.5654 2.5670 2.5670 2.6444 2.6444 2.6905 2.6905 2.7656 2.7656 2.8263 2.8263 2.8604 2.8604 2.9327 2.9327 2.9430 2.9430 2.9997 2.9997 6.8980 6.8980 7.4782 7.4782 7.8530 7.8530 7.8736 7.8736 8.0708 8.0708 8.2850 8.2850 8.3198 8.3198 9.5513 9.5513 9.5835 9.5835 9.6310 9.6310 9.6893 9.6893 10.0085 10.0085 10.3184 10.3184 10.3290 10.3290 10.7367 10.7367 11.3865 11.3865 11.3901 11.3901 11.4190 11.4190 11.4554 11.4554 13.1694 13.1694 16.2043 16.2043 16.2116 16.2117 16.4487 16.4512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 10089 PWs) bands (ev): -66.4904 -66.4904 -66.4901 -66.4901 -66.4888 -66.4888 -66.4885 -66.4885 -33.4338 -33.4338 -33.4324 -33.4324 -33.4266 -33.4266 -33.4251 -33.4251 -33.1494 -33.1494 -33.1476 -33.1476 -33.1435 -33.1435 -33.1430 -33.1430 -33.1414 -33.1414 -33.1395 -33.1395 -33.1335 -33.1335 -33.1330 -33.1330 -0.0278 -0.0278 0.4338 0.4338 1.3028 1.3028 1.3440 1.3440 1.4789 1.4789 1.4831 1.4831 1.4946 1.4946 1.5010 1.5010 1.5094 1.5094 1.5322 1.5322 1.6750 1.6750 1.6865 1.6865 1.7618 1.7618 1.7684 1.7684 1.7737 1.7737 1.8129 1.8129 1.8283 1.8283 1.9039 1.9039 2.0147 2.0147 2.0242 2.0242 2.3039 2.3039 2.3314 2.3314 2.3516 2.3516 2.3599 2.3599 2.3793 2.3793 2.3926 2.3926 2.4395 2.4395 2.4563 2.4563 2.4715 2.4715 2.4739 2.4739 2.4844 2.4844 2.5319 2.5319 2.5592 2.5592 2.5621 2.5621 2.5705 2.5705 2.6200 2.6200 2.7192 2.7192 2.7878 2.7878 2.7888 2.7888 2.8353 2.8353 2.9359 2.9359 2.9408 2.9408 4.2228 4.2228 6.1606 6.1606 7.1912 7.1912 7.3548 7.3548 8.0466 8.0466 8.0612 8.0612 8.3619 8.3619 8.3931 8.3931 8.9300 8.9300 8.9645 8.9645 9.1382 9.1382 9.1516 9.1516 10.6137 10.6137 10.8783 10.8783 11.5384 11.5384 11.5566 11.5566 12.1227 12.1227 12.1350 12.1350 12.2430 12.2430 12.3398 12.3398 13.8831 13.8831 14.0465 14.0465 14.0722 14.0722 14.4321 14.4321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 10047 PWs) bands (ev): -66.4904 -66.4904 -66.4897 -66.4897 -66.4891 -66.4891 -66.4884 -66.4884 -33.4339 -33.4339 -33.4309 -33.4309 -33.4282 -33.4282 -33.4249 -33.4249 -33.1499 -33.1499 -33.1467 -33.1467 -33.1435 -33.1435 -33.1429 -33.1429 -33.1417 -33.1417 -33.1385 -33.1385 -33.1341 -33.1341 -33.1332 -33.1332 -0.0319 -0.0319 0.8439 0.8439 1.2883 1.2883 1.3176 1.3176 1.4879 1.4879 1.5369 1.5369 1.5410 1.5410 1.5732 1.5732 1.6086 1.6086 1.6550 1.6550 1.6717 1.6717 1.6756 1.6756 1.7570 1.7570 1.7715 1.7715 1.7844 1.7844 1.8582 1.8582 1.9591 1.9591 2.0519 2.0519 2.0910 2.0910 2.2309 2.2309 2.2431 2.2431 2.2547 2.2547 2.2736 2.2736 2.3161 2.3161 2.3385 2.3385 2.3832 2.3832 2.4038 2.4038 2.4347 2.4347 2.4418 2.4418 2.4519 2.4519 2.5008 2.5008 2.5303 2.5303 2.5421 2.5421 2.5596 2.5596 2.5779 2.5779 2.6079 2.6079 2.6566 2.6566 2.7414 2.7414 2.8063 2.8063 2.8249 2.8249 2.8579 2.8579 2.8860 2.8860 3.3083 3.3083 5.4840 5.4840 6.4973 6.4973 7.0571 7.0571 7.6852 7.6852 8.1456 8.1456 8.1882 8.1882 8.4843 8.4843 8.8088 8.8088 9.2084 9.2084 9.6746 9.6746 9.8474 9.8474 10.4173 10.4173 10.8551 10.8551 11.2252 11.2252 11.3995 11.3995 12.1067 12.1067 12.2093 12.2093 12.7760 12.7760 12.8980 12.8980 14.4072 14.4072 14.4597 14.4597 14.5821 14.5821 15.5286 15.5289 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 0.3587 0.3587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2024 ( 10043 PWs) bands (ev): -66.4903 -66.4903 -66.4900 -66.4900 -66.4889 -66.4889 -66.4885 -66.4885 -33.4334 -33.4334 -33.4320 -33.4320 -33.4270 -33.4270 -33.4254 -33.4254 -33.1493 -33.1493 -33.1478 -33.1478 -33.1434 -33.1433 -33.1429 -33.1429 -33.1408 -33.1408 -33.1392 -33.1392 -33.1338 -33.1338 -33.1334 -33.1334 0.1547 0.1547 0.5921 0.5921 1.3751 1.3751 1.3784 1.3784 1.4963 1.4963 1.5004 1.5004 1.5434 1.5434 1.5494 1.5494 1.5815 1.5815 1.5862 1.5862 1.6842 1.6842 1.7121 1.7121 1.7470 1.7470 1.7822 1.7822 1.7846 1.7846 1.8061 1.8061 1.8790 1.8790 1.9075 1.9075 2.0371 2.0371 2.0407 2.0407 2.2747 2.2747 2.2977 2.2977 2.3246 2.3246 2.3414 2.3414 2.3570 2.3570 2.3794 2.3794 2.4039 2.4039 2.4227 2.4227 2.4444 2.4444 2.4683 2.4683 2.4841 2.4841 2.5244 2.5244 2.5335 2.5335 2.5549 2.5549 2.5680 2.5680 2.5930 2.5930 2.6879 2.6879 2.7430 2.7430 2.7657 2.7657 2.7976 2.7976 2.8589 2.8589 2.8729 2.8729 4.4581 4.4581 5.6385 5.6385 6.1627 6.1627 6.5549 6.5549 7.2718 7.2718 7.5339 7.5339 7.8641 7.8641 7.9219 7.9219 9.4027 9.4027 9.8148 9.8148 10.0700 10.0700 10.1154 10.1154 10.9137 10.9137 11.1839 11.1839 11.3948 11.3948 11.8784 11.8784 12.1922 12.1922 12.2069 12.2069 12.5668 12.5668 12.8656 12.8656 13.7175 13.7175 13.9200 13.9200 14.0596 14.0596 15.2752 15.2752 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 0.8606 0.8606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 10062 PWs) bands (ev): -66.4902 -66.4902 -66.4895 -66.4895 -66.4894 -66.4894 -66.4886 -66.4886 -33.4329 -33.4329 -33.4299 -33.4299 -33.4292 -33.4292 -33.4260 -33.4260 -33.1497 -33.1497 -33.1477 -33.1477 -33.1438 -33.1438 -33.1423 -33.1423 -33.1400 -33.1400 -33.1380 -33.1380 -33.1351 -33.1351 -33.1341 -33.1341 0.4598 0.4598 1.1445 1.1445 1.3584 1.3584 1.5226 1.5226 1.5278 1.5278 1.5851 1.5851 1.5965 1.5965 1.6755 1.6755 1.7106 1.7106 1.7330 1.7330 1.7385 1.7385 1.7682 1.7682 1.8102 1.8102 1.8326 1.8326 1.8406 1.8406 1.8800 1.8800 1.9538 1.9538 2.0809 2.0809 2.1049 2.1049 2.1155 2.1155 2.1389 2.1389 2.2107 2.2107 2.2318 2.2318 2.2600 2.2600 2.2756 2.2756 2.3349 2.3349 2.3610 2.3610 2.3796 2.3796 2.4261 2.4261 2.4416 2.4416 2.4758 2.4758 2.4862 2.4862 2.5169 2.5169 2.5268 2.5268 2.5480 2.5480 2.5642 2.5642 2.6018 2.6018 2.6267 2.6267 2.6445 2.6445 2.7723 2.7723 2.8580 2.8580 2.9811 2.9811 3.7567 3.7567 3.9772 3.9772 5.0962 5.0962 6.4764 6.4764 6.6846 6.6846 6.9201 6.9201 7.7410 7.7410 8.3541 8.3541 8.6893 8.6893 8.9970 8.9970 10.2538 10.2538 10.5093 10.5093 11.4556 11.4556 11.8023 11.8023 12.7192 12.7192 12.9688 12.9688 13.1945 13.1945 13.2655 13.2655 13.7490 13.7490 14.4812 14.4812 14.7101 14.7102 14.9379 14.9379 15.0667 15.0667 15.4657 15.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2024 ( 10049 PWs) bands (ev): -66.4901 -66.4901 -66.4898 -66.4898 -66.4890 -66.4890 -66.4888 -66.4888 -33.4325 -33.4325 -33.4313 -33.4313 -33.4277 -33.4277 -33.4265 -33.4265 -33.1493 -33.1493 -33.1483 -33.1483 -33.1433 -33.1433 -33.1426 -33.1426 -33.1395 -33.1395 -33.1385 -33.1385 -33.1348 -33.1348 -33.1343 -33.1343 0.6173 0.6173 0.9534 0.9534 1.4470 1.4470 1.5236 1.5236 1.5518 1.5518 1.5896 1.5896 1.6263 1.6263 1.6781 1.6781 1.6964 1.6964 1.7078 1.7078 1.7402 1.7402 1.7783 1.7783 1.8032 1.8032 1.8210 1.8210 1.8337 1.8337 1.8457 1.8457 1.9193 1.9193 1.9883 1.9883 2.0730 2.0730 2.0949 2.0949 2.1521 2.1521 2.2066 2.2066 2.2437 2.2437 2.2783 2.2783 2.3138 2.3138 2.3298 2.3298 2.3547 2.3547 2.3669 2.3669 2.4226 2.4226 2.4427 2.4427 2.4548 2.4548 2.4840 2.4840 2.5061 2.5061 2.5254 2.5254 2.5583 2.5583 2.5650 2.5650 2.5962 2.5962 2.6308 2.6308 2.6568 2.6568 2.6839 2.6839 2.7909 2.7909 2.8333 2.8333 3.9306 3.9306 4.5236 4.5236 5.1403 5.1403 6.6989 6.6989 6.8402 6.8402 7.0457 7.0457 7.3720 7.3720 7.4350 7.4350 8.0370 8.0370 9.8322 9.8322 10.1027 10.1027 11.0651 11.0651 11.5206 11.5206 12.3883 12.3883 12.4111 12.4111 12.4735 12.4735 12.5114 12.5114 12.9208 12.9208 13.5172 13.5172 14.5998 14.5998 15.1735 15.1735 15.3568 15.3568 15.5493 15.5493 15.9289 15.9289 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 0.6311 0.6311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10064 PWs) bands (ev): -66.4900 -66.4900 -66.4895 -66.4895 -66.4893 -66.4893 -66.4888 -66.4888 -33.4322 -33.4322 -33.4300 -33.4300 -33.4291 -33.4291 -33.4268 -33.4268 -33.1496 -33.1496 -33.1481 -33.1481 -33.1439 -33.1439 -33.1420 -33.1420 -33.1389 -33.1389 -33.1376 -33.1376 -33.1358 -33.1358 -33.1348 -33.1348 0.8130 0.8130 1.2919 1.2919 1.3966 1.3966 1.5568 1.5568 1.6124 1.6124 1.6680 1.6680 1.6747 1.6747 1.7255 1.7255 1.7591 1.7591 1.7858 1.7858 1.7975 1.7975 1.8242 1.8242 1.8409 1.8409 1.8676 1.8676 1.9194 1.9194 1.9409 1.9409 1.9659 1.9659 2.0287 2.0287 2.1122 2.1122 2.1507 2.1507 2.1536 2.1536 2.1916 2.1916 2.1977 2.1977 2.2395 2.2395 2.2790 2.2790 2.2884 2.2884 2.3414 2.3414 2.3534 2.3534 2.3807 2.3807 2.3828 2.3828 2.4094 2.4094 2.4530 2.4530 2.4782 2.4782 2.4995 2.4995 2.5177 2.5177 2.5234 2.5234 2.5759 2.5759 2.5806 2.5806 2.5890 2.5890 2.6856 2.6856 2.7804 2.7804 2.8558 2.8558 3.3831 3.3831 4.1925 4.1925 4.6189 4.6189 5.6997 5.6997 6.2881 6.2881 6.6686 6.6686 7.5845 7.5845 8.1949 8.1949 8.5002 8.5002 9.6777 9.6777 9.8138 9.8138 11.3422 11.3422 11.3541 11.3541 11.9400 11.9400 13.2088 13.2088 14.1872 14.1872 14.2391 14.2391 14.4262 14.4262 14.4439 14.4439 14.5853 14.5853 14.9492 14.9492 15.1937 15.1937 15.4530 15.4530 15.6771 15.6772 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 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2024 ( 10066 PWs) bands (ev): -66.4900 -66.4900 -66.4897 -66.4897 -66.4891 -66.4891 -66.4889 -66.4889 -33.4319 -33.4319 -33.4309 -33.4309 -33.4281 -33.4281 -33.4272 -33.4272 -33.1493 -33.1493 -33.1486 -33.1486 -33.1433 -33.1433 -33.1424 -33.1424 -33.1387 -33.1387 -33.1380 -33.1380 -33.1355 -33.1355 -33.1350 -33.1350 0.9231 0.9231 1.1445 1.1445 1.4944 1.4944 1.5560 1.5560 1.6068 1.6068 1.6463 1.6463 1.6965 1.6965 1.7392 1.7392 1.7571 1.7571 1.7640 1.7640 1.7703 1.7703 1.7975 1.7975 1.8587 1.8587 1.8634 1.8634 1.8999 1.8999 1.9121 1.9121 2.0247 2.0247 2.0574 2.0574 2.0891 2.0891 2.1432 2.1432 2.1530 2.1530 2.1761 2.1761 2.2214 2.2214 2.2554 2.2554 2.2865 2.2865 2.3149 2.3149 2.3278 2.3278 2.3543 2.3543 2.3875 2.3875 2.4225 2.4225 2.4330 2.4330 2.4414 2.4414 2.4623 2.4623 2.5105 2.5105 2.5170 2.5170 2.5566 2.5566 2.5686 2.5686 2.5885 2.5885 2.6508 2.6508 2.7900 2.7900 2.7967 2.7967 2.8347 2.8347 2.8741 2.8741 3.5657 3.5657 5.7700 5.7700 6.4201 6.4201 6.5122 6.5122 7.1117 7.1117 7.1349 7.1349 7.1910 7.1910 7.9430 7.9430 8.9055 8.9055 9.9601 9.9601 10.9793 10.9793 11.9743 11.9743 12.7059 12.7059 13.6037 13.6037 13.7417 13.7417 13.9704 13.9704 14.1608 14.1608 14.6703 14.6703 14.7311 14.7311 14.7707 14.7707 15.0447 15.0447 15.1236 15.1236 15.2782 15.2782 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 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 k = 0.1667 0.2887-0.0000 ( 10056 PWs) bands (ev): -66.4903 -66.4903 -66.4896 -66.4896 -66.4893 -66.4893 -66.4886 -66.4886 -33.4332 -33.4332 -33.4302 -33.4302 -33.4289 -33.4289 -33.4257 -33.4257 -33.1498 -33.1498 -33.1474 -33.1474 -33.1438 -33.1438 -33.1424 -33.1424 -33.1404 -33.1404 -33.1382 -33.1382 -33.1348 -33.1348 -33.1339 -33.1339 0.3149 0.3149 1.0745 1.0745 1.3409 1.3409 1.4599 1.4599 1.5140 1.5140 1.5623 1.5623 1.5898 1.5898 1.6405 1.6405 1.6755 1.6755 1.7100 1.7100 1.7210 1.7210 1.7349 1.7349 1.7794 1.7794 1.8194 1.8194 1.8262 1.8262 1.8671 1.8671 1.9575 1.9575 2.0917 2.0917 2.1017 2.1017 2.1305 2.1305 2.1651 2.1651 2.2259 2.2259 2.2543 2.2543 2.2773 2.2773 2.2997 2.2997 2.3410 2.3410 2.3896 2.3896 2.3921 2.3921 2.4083 2.4083 2.4354 2.4354 2.4917 2.4917 2.5064 2.5064 2.5163 2.5163 2.5280 2.5280 2.5570 2.5570 2.5734 2.5734 2.6523 2.6523 2.6813 2.6813 2.6961 2.6961 2.7531 2.7531 2.8260 2.8260 2.9295 2.9295 3.7735 3.7735 4.4680 4.4680 5.1381 5.1381 6.2593 6.2593 6.8179 6.8179 7.3731 7.3731 7.9915 7.9915 8.6762 8.6762 8.9325 8.9325 8.9970 8.9970 10.2177 10.2177 10.4208 10.4208 11.0679 11.0679 11.5689 11.5689 11.8977 11.8977 12.2816 12.2816 13.1475 13.1475 13.5233 13.5233 13.6473 13.6473 13.8189 13.8189 14.0166 14.0166 14.5312 14.5312 14.7955 14.7955 14.9929 14.9929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2024 ( 10057 PWs) bands (ev): -66.4902 -66.4902 -66.4899 -66.4899 -66.4890 -66.4890 -66.4887 -66.4887 -33.4328 -33.4328 -33.4315 -33.4315 -33.4275 -33.4275 -33.4262 -33.4262 -33.1494 -33.1494 -33.1481 -33.1481 -33.1436 -33.1436 -33.1423 -33.1423 -33.1399 -33.1399 -33.1387 -33.1387 -33.1346 -33.1346 -33.1340 -33.1340 0.4848 0.4848 0.8610 0.8610 1.4312 1.4312 1.5082 1.5082 1.5275 1.5275 1.5407 1.5407 1.5938 1.5938 1.6481 1.6481 1.6643 1.6643 1.6917 1.6917 1.7171 1.7171 1.7414 1.7414 1.7807 1.7807 1.8011 1.8011 1.8153 1.8153 1.8253 1.8253 1.9148 1.9148 1.9521 1.9521 2.0637 2.0637 2.0841 2.0841 2.1853 2.1853 2.2463 2.2463 2.2705 2.2705 2.2940 2.2940 2.3311 2.3311 2.3456 2.3456 2.3576 2.3576 2.3850 2.3850 2.4141 2.4141 2.4430 2.4430 2.4616 2.4616 2.5023 2.5023 2.5104 2.5104 2.5400 2.5400 2.5495 2.5495 2.5792 2.5792 2.6290 2.6290 2.6545 2.6545 2.6919 2.6919 2.7306 2.7306 2.7964 2.7964 2.8145 2.8145 4.6399 4.6399 4.7887 4.7887 5.1961 5.1961 5.8609 5.8609 6.1995 6.1995 6.9900 6.9900 8.3830 8.3830 8.6235 8.6235 9.0740 9.0740 9.3031 9.3031 9.8943 9.8943 10.2440 10.2440 10.8166 10.8166 11.4754 11.4754 12.4006 12.4006 12.8329 12.8329 12.9130 12.9130 13.2373 13.2373 13.2797 13.2797 13.6986 13.6986 14.2939 14.2939 14.8678 14.8678 15.0745 15.0745 16.1994 16.1994 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 10075 PWs) bands (ev): -66.4900 -66.4900 -66.4895 -66.4895 -66.4893 -66.4893 -66.4888 -66.4888 -33.4322 -33.4322 -33.4300 -33.4300 -33.4291 -33.4291 -33.4268 -33.4268 -33.1497 -33.1497 -33.1479 -33.1479 -33.1441 -33.1441 -33.1416 -33.1416 -33.1390 -33.1390 -33.1379 -33.1379 -33.1357 -33.1357 -33.1347 -33.1347 0.8057 0.8057 1.3466 1.3466 1.4070 1.4070 1.5581 1.5581 1.6093 1.6093 1.6343 1.6343 1.6806 1.6806 1.7037 1.7037 1.7337 1.7337 1.7463 1.7463 1.7774 1.7774 1.8073 1.8073 1.8274 1.8274 1.8614 1.8614 1.8935 1.8935 1.9260 1.9260 1.9517 1.9517 2.0100 2.0100 2.0910 2.0910 2.1287 2.1287 2.1797 2.1797 2.1944 2.1944 2.2153 2.2153 2.2383 2.2383 2.2609 2.2609 2.2913 2.2913 2.3136 2.3136 2.3245 2.3245 2.3580 2.3580 2.3979 2.3979 2.4250 2.4250 2.4603 2.4603 2.4746 2.4746 2.4978 2.4978 2.5226 2.5226 2.5503 2.5503 2.5810 2.5810 2.6065 2.6065 2.6565 2.6565 2.7449 2.7449 2.8000 2.8000 3.1744 3.1744 3.3787 3.3787 4.2910 4.2910 4.5090 4.5090 5.2416 5.2416 6.1629 6.1629 6.2324 6.2324 7.4686 7.4686 8.5024 8.5024 9.7155 9.7155 9.8993 9.8993 10.9175 10.9175 11.0608 11.0608 11.2174 11.2174 12.1131 12.1131 12.4342 12.4342 12.6770 12.6770 13.0538 13.0538 13.2750 13.2750 13.7767 13.7767 14.0967 14.0967 14.9224 14.9224 15.2294 15.2294 16.0229 16.0229 16.1956 16.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2024 ( 10072 PWs) bands (ev): -66.4900 -66.4900 -66.4897 -66.4897 -66.4891 -66.4891 -66.4889 -66.4889 -33.4319 -33.4319 -33.4309 -33.4309 -33.4281 -33.4281 -33.4272 -33.4272 -33.1496 -33.1496 -33.1482 -33.1482 -33.1439 -33.1439 -33.1416 -33.1416 -33.1388 -33.1388 -33.1382 -33.1382 -33.1357 -33.1357 -33.1347 -33.1347 0.9275 0.9275 1.1752 1.1752 1.5046 1.5046 1.5605 1.5605 1.5990 1.5990 1.6571 1.6571 1.6808 1.6808 1.7110 1.7110 1.7334 1.7334 1.7481 1.7481 1.7659 1.7659 1.7901 1.7901 1.8294 1.8294 1.8426 1.8426 1.8871 1.8871 1.9091 1.9091 1.9637 1.9637 2.0118 2.0118 2.0874 2.0874 2.1198 2.1198 2.1480 2.1480 2.1921 2.1921 2.2294 2.2294 2.2598 2.2598 2.2808 2.2808 2.3133 2.3133 2.3236 2.3236 2.3395 2.3395 2.3782 2.3782 2.4113 2.4113 2.4295 2.4295 2.4544 2.4544 2.4856 2.4856 2.5137 2.5137 2.5275 2.5275 2.5582 2.5582 2.5684 2.5684 2.5939 2.5939 2.6542 2.6542 2.7245 2.7245 2.7823 2.7823 2.8448 2.8448 3.4062 3.4062 3.9486 3.9486 5.0499 5.0499 5.5725 5.5725 5.6984 5.6984 7.2640 7.2640 7.7457 7.7457 8.4706 8.4706 8.7165 8.7165 9.0922 9.0922 9.8517 9.8517 10.7348 10.7348 11.4420 11.4420 11.9740 11.9740 12.5471 12.5471 13.5210 13.5210 13.8463 13.8463 14.2460 14.2460 14.5354 14.5354 14.8743 14.8743 15.1169 15.1169 15.2543 15.2543 15.7320 15.7320 16.1846 16.1846 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 0.2911 0.2911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 10092 PWs) bands (ev): -66.4898 -66.4898 -66.4898 -66.4898 -66.4891 -66.4891 -66.4891 -66.4891 -33.4312 -33.4312 -33.4311 -33.4311 -33.4280 -33.4280 -33.4279 -33.4279 -33.1498 -33.1498 -33.1480 -33.1480 -33.1444 -33.1444 -33.1409 -33.1409 -33.1385 -33.1385 -33.1381 -33.1381 -33.1362 -33.1362 -33.1349 -33.1349 1.0367 1.0367 1.4319 1.4319 1.5659 1.5659 1.6128 1.6128 1.6364 1.6364 1.6582 1.6582 1.6621 1.6621 1.6735 1.6735 1.7149 1.7149 1.7564 1.7564 1.7639 1.7639 1.8006 1.8006 1.8528 1.8528 1.8585 1.8585 1.8590 1.8590 1.9004 1.9004 1.9615 1.9615 1.9860 1.9860 2.0849 2.0849 2.1212 2.1212 2.1680 2.1680 2.1899 2.1899 2.2243 2.2243 2.2449 2.2449 2.2560 2.2560 2.2814 2.2814 2.3016 2.3016 2.3033 2.3033 2.3305 2.3305 2.3447 2.3447 2.4053 2.4053 2.4726 2.4726 2.4844 2.4844 2.4845 2.4845 2.5302 2.5302 2.5352 2.5352 2.6578 2.6578 2.6597 2.6597 2.6821 2.6821 2.7026 2.7026 2.8346 2.8346 3.2851 3.2851 3.3316 3.3316 3.7220 3.7220 4.9133 4.9133 5.1191 5.1191 5.1289 5.1289 6.3379 6.3379 6.3536 6.3536 10.1258 10.1258 10.6004 10.6004 10.6671 10.6671 10.6767 10.6767 11.7369 11.7369 11.8840 11.8840 11.9117 11.9117 11.9337 11.9337 12.2941 12.2941 12.2954 12.2954 12.8974 12.8974 12.9142 12.9142 13.5943 13.5943 13.9650 13.9650 13.9779 13.9779 17.9346 17.9346 17.9851 17.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.2024 ( 10071 PWs) bands (ev): -66.4898 -66.4898 -66.4898 -66.4898 -66.4891 -66.4891 -66.4891 -66.4891 -33.4311 -33.4311 -33.4311 -33.4311 -33.4280 -33.4280 -33.4279 -33.4279 -33.1498 -33.1498 -33.1479 -33.1479 -33.1443 -33.1443 -33.1409 -33.1409 -33.1384 -33.1384 -33.1381 -33.1381 -33.1364 -33.1364 -33.1348 -33.1348 1.1340 1.1340 1.3313 1.3313 1.5716 1.5716 1.6054 1.6054 1.6217 1.6217 1.6662 1.6662 1.6938 1.6938 1.7045 1.7045 1.7326 1.7326 1.7567 1.7567 1.7750 1.7750 1.7951 1.7951 1.8005 1.8005 1.8406 1.8406 1.8617 1.8617 1.8712 1.8712 1.9178 1.9178 2.0297 2.0297 2.0852 2.0852 2.1281 2.1281 2.1343 2.1343 2.1827 2.1827 2.2312 2.2312 2.2482 2.2482 2.2830 2.2830 2.2931 2.2931 2.3309 2.3309 2.3413 2.3413 2.3562 2.3562 2.3885 2.3885 2.4090 2.4090 2.4768 2.4768 2.4790 2.4790 2.5131 2.5131 2.5392 2.5392 2.5692 2.5692 2.6156 2.6156 2.6374 2.6374 2.6894 2.6894 2.7114 2.7114 2.8395 2.8395 3.1247 3.1247 3.4276 3.4276 3.4600 3.4600 4.5055 4.5055 4.5133 4.5133 6.1000 6.1000 7.4402 7.4402 7.4549 7.4549 8.1775 8.1775 9.4469 9.4469 9.4607 9.4607 10.8100 10.8100 11.2391 11.2391 11.2658 11.2658 11.3875 11.3875 12.1330 12.1330 12.1367 12.1367 14.1285 14.1285 14.5486 14.5486 14.5852 14.5852 14.5881 14.5881 15.3598 15.3598 15.3670 15.3670 16.4262 16.4262 16.7618 16.7619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8395 ev ! total energy = -1693.58414472 Ry Harris-Foulkes estimate = -1693.58414472 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -908.10435809 Ry hartree contribution = 579.71700405 Ry xc contribution = -447.83885247 Ry ewald contribution = -917.35730538 Ry smearing contrib. (-TS) = -0.00063283 Ry convergence has been achieved in 9 iterations Writing output data file MgZn2.save init_run : 3.66s CPU 3.77s WALL ( 1 calls) electrons : 121.70s CPU 123.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 3.20s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 107.21s CPU 108.08s WALL ( 10 calls) sum_band : 13.06s CPU 13.51s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.33s CPU 1.78s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.26s WALL ( 294 calls) cegterg : 101.74s CPU 102.58s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.51s WALL ( 140 calls) addusdens : 0.68s CPU 1.06s WALL ( 10 calls) Called by *egterg: h_psi : 55.04s CPU 55.56s WALL ( 643 calls) s_psi : 7.62s CPU 7.60s WALL ( 643 calls) g_psi : 0.10s CPU 0.14s WALL ( 489 calls) cdiaghg : 26.54s CPU 26.94s WALL ( 615 calls) cegterg:over : 5.50s CPU 5.44s WALL ( 489 calls) cegterg:upda : 4.33s CPU 4.33s WALL ( 489 calls) cegterg:last : 1.69s CPU 1.71s WALL ( 140 calls) cdiaghg:chol : 1.68s CPU 1.73s WALL ( 615 calls) cdiaghg:inve : 1.35s CPU 1.39s WALL ( 615 calls) cdiaghg:para : 2.35s CPU 2.37s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 42.44s CPU 42.95s WALL ( 643 calls) h_psi:vnl : 12.24s CPU 12.29s WALL ( 643 calls) add_vuspsi : 6.26s CPU 6.29s WALL ( 643 calls) General routines calbec : 8.15s CPU 8.16s WALL ( 783 calls) fft : 0.18s CPU 0.20s WALL ( 304 calls) ffts : 0.04s CPU 0.02s WALL ( 80 calls) fftw : 46.62s CPU 47.20s WALL ( 297036 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 16.37s CPU 16.51s WALL ( 297420 calls) PWSCF : 2m 9.97s CPU 2m14.30s WALL This run was terminated on: 20:39:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=