Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 19 5 1790 959 141 Max 31 20 6 1797 988 154 Sum 2161 1417 409 129125 70213 10479 bravais-lattice index = 14 lattice parameter (alat) = 10.6511 a.u. unit-cell volume = 1669.8145 (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 = 46.0000 Ry charge density cutoff = 276.0000 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)= 10.651063 celldm(2)= 1.000000 celldm(3)= 1.595728 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 1.595728 ) 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 0.626673 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 ) ( 0.7978638 ) 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 0.2088911), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2088911), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2088911), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2088911), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2088911), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2088911), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2088911), 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: 129125 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 70213 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 252, 164) NL pseudopotentials 0.78 Mb ( 126, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1792) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 252, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 135.95323, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 8.1 total cpu time spent up to now is 50.2 secs total energy = -1487.11442448 Ry Harris-Foulkes estimate = -1487.11623763 Ry estimated scf accuracy < 0.03120374 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 3.3 total cpu time spent up to now is 62.2 secs total energy = -1487.11474468 Ry Harris-Foulkes estimate = -1487.12558888 Ry estimated scf accuracy < 0.02039916 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 73.7 secs total energy = -1487.12108638 Ry Harris-Foulkes estimate = -1487.12223538 Ry estimated scf accuracy < 0.00421544 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.9 total cpu time spent up to now is 84.9 secs total energy = -1487.12178037 Ry Harris-Foulkes estimate = -1487.12185264 Ry estimated scf accuracy < 0.00014198 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.2 total cpu time spent up to now is 98.0 secs total energy = -1487.12183140 Ry Harris-Foulkes estimate = -1487.12185781 Ry estimated scf accuracy < 0.00005622 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 3.1 total cpu time spent up to now is 109.4 secs total energy = -1487.12184623 Ry Harris-Foulkes estimate = -1487.12184748 Ry estimated scf accuracy < 0.00000346 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 3.6 total cpu time spent up to now is 121.6 secs total energy = -1487.12184715 Ry Harris-Foulkes estimate = -1487.12184716 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 5.4 total cpu time spent up to now is 140.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8857 PWs) bands (ev): -32.3580 -32.3580 -32.3455 -32.3455 -32.3197 -32.3197 -32.3073 -32.3073 -13.6913 -13.6913 -13.6682 -13.6682 -13.6137 -13.6137 -13.5571 -13.5571 -13.3312 -13.3312 -13.3235 -13.3235 -13.3140 -13.3140 -13.2550 -13.2550 -13.2296 -13.2296 -13.1870 -13.1870 -13.1685 -13.1685 -13.1519 -13.1519 0.6348 0.6348 1.1560 1.1560 1.2906 1.2906 1.4460 1.4460 1.4522 1.4522 1.4924 1.4924 1.4931 1.4931 1.5028 1.5028 1.5067 1.5067 1.5215 1.5215 1.5365 1.5365 1.5562 1.5562 1.5607 1.5607 1.6044 1.6044 1.6183 1.6183 1.6372 1.6372 1.6653 1.6653 1.8854 1.8854 1.8876 1.8876 1.9499 1.9499 1.9686 1.9686 2.0076 2.0076 2.0212 2.0212 2.0384 2.0384 2.0603 2.0603 2.0636 2.0636 2.0726 2.0726 2.1036 2.1036 2.1086 2.1086 2.1093 2.1093 2.1610 2.1610 2.1686 2.1686 2.1855 2.1855 2.1949 2.1949 2.2432 2.2432 2.2524 2.2524 2.3041 2.3041 2.3481 2.3481 2.3920 2.3920 2.4139 2.4139 2.4354 2.4354 2.6185 2.6185 3.7263 3.7263 6.3801 6.3801 6.7946 6.7946 6.8256 6.8256 7.3194 7.3194 7.9680 7.9680 8.0203 8.0203 8.0346 8.0346 8.1241 8.1241 8.1555 8.1555 8.2742 8.2742 8.3110 8.3110 8.6667 8.6667 8.6888 8.6888 9.7348 9.7348 10.2542 10.2542 10.2617 10.2617 10.5327 10.5327 11.2180 11.2180 12.1389 12.1389 12.3961 12.3961 12.3983 12.3983 12.4038 12.4038 12.4046 12.4046 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2089 ( 8791 PWs) bands (ev): -32.3554 -32.3554 -32.3495 -32.3495 -32.3157 -32.3157 -32.3097 -32.3097 -13.6873 -13.6873 -13.6765 -13.6765 -13.5975 -13.5975 -13.5701 -13.5701 -13.3271 -13.3271 -13.3187 -13.3187 -13.3095 -13.3095 -13.2786 -13.2786 -13.2118 -13.2118 -13.1937 -13.1937 -13.1639 -13.1639 -13.1557 -13.1557 0.7698 0.7698 1.0230 1.0230 1.3672 1.3672 1.4551 1.4551 1.4565 1.4565 1.4585 1.4585 1.4761 1.4761 1.4858 1.4858 1.5435 1.5435 1.5513 1.5513 1.5600 1.5600 1.5708 1.5708 1.5961 1.5961 1.6057 1.6057 1.6198 1.6198 1.6220 1.6220 1.6418 1.6418 1.8645 1.8645 1.8670 1.8670 1.9607 1.9607 1.9797 1.9797 2.0032 2.0032 2.0259 2.0259 2.0373 2.0373 2.0428 2.0428 2.0464 2.0464 2.0785 2.0785 2.0969 2.0969 2.1039 2.1039 2.1099 2.1099 2.1444 2.1444 2.1557 2.1557 2.1837 2.1837 2.1848 2.1848 2.2058 2.2058 2.2278 2.2278 2.2703 2.2703 2.3260 2.3260 2.3297 2.3297 2.3717 2.3717 2.4263 2.4263 2.4321 2.4321 4.6611 4.6611 6.0018 6.0018 6.9577 6.9577 6.9880 6.9880 7.2715 7.2715 7.3096 7.3096 7.4293 7.4293 7.4570 7.4570 8.2167 8.2167 8.2427 8.2427 8.4006 8.4006 8.4187 8.4187 9.1753 9.1753 9.1878 9.1878 9.9327 9.9327 9.9425 9.9425 10.0852 10.0852 10.0902 10.0902 12.1799 12.1799 12.3391 12.3391 12.3412 12.3412 12.3494 12.3494 12.7212 12.7212 12.7310 12.7310 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 ( 8834 PWs) bands (ev): -32.3557 -32.3557 -32.3433 -32.3433 -32.3219 -32.3219 -32.3096 -32.3096 -13.6878 -13.6878 -13.6646 -13.6646 -13.6192 -13.6192 -13.5678 -13.5678 -13.3288 -13.3288 -13.3196 -13.3196 -13.3144 -13.3144 -13.2490 -13.2490 -13.2316 -13.2316 -13.1859 -13.1859 -13.1701 -13.1701 -13.1542 -13.1542 0.7587 0.7587 1.2240 1.2240 1.3085 1.3085 1.4547 1.4547 1.4792 1.4792 1.4920 1.4920 1.5100 1.5100 1.5221 1.5221 1.5367 1.5367 1.5436 1.5436 1.5553 1.5553 1.5613 1.5613 1.5650 1.5650 1.6248 1.6248 1.6425 1.6425 1.6503 1.6503 1.6649 1.6649 1.8901 1.8901 1.8965 1.8965 1.9495 1.9495 1.9636 1.9636 1.9985 1.9985 2.0011 2.0011 2.0272 2.0272 2.0375 2.0375 2.0533 2.0533 2.0687 2.0687 2.0916 2.0916 2.1040 2.1040 2.1082 2.1082 2.1515 2.1515 2.1682 2.1682 2.1798 2.1798 2.1885 2.1885 2.2183 2.2183 2.2442 2.2442 2.2839 2.2839 2.3213 2.3213 2.3625 2.3625 2.3791 2.3791 2.3965 2.3965 2.7225 2.7225 3.9106 3.9106 5.2261 5.2261 6.1454 6.1454 6.6347 6.6347 7.4272 7.4272 7.6458 7.6458 7.7831 7.7831 7.8759 7.8759 8.1106 8.1106 8.3762 8.3762 8.6783 8.6783 8.7967 8.7967 9.2410 9.2410 9.4890 9.4890 9.9128 9.9128 10.0341 10.0341 10.3197 10.3197 10.9548 10.9548 11.7050 11.7050 11.9261 11.9261 12.1461 12.1461 12.1852 12.1852 12.3252 12.3252 12.4032 12.4032 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 0.9998 0.9998 0.5219 0.5219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2089 ( 8814 PWs) bands (ev): -32.3533 -32.3533 -32.3474 -32.3474 -32.3178 -32.3178 -32.3119 -32.3119 -13.6838 -13.6838 -13.6732 -13.6732 -13.6038 -13.6038 -13.5791 -13.5791 -13.3280 -13.3280 -13.3212 -13.3212 -13.3018 -13.3018 -13.2725 -13.2725 -13.2127 -13.2127 -13.1936 -13.1936 -13.1654 -13.1654 -13.1576 -13.1576 0.8777 0.8777 1.0964 1.0964 1.3897 1.3897 1.4626 1.4626 1.4663 1.4663 1.4861 1.4861 1.4944 1.4944 1.5049 1.5049 1.5477 1.5477 1.5632 1.5632 1.5673 1.5673 1.5751 1.5751 1.6045 1.6045 1.6143 1.6143 1.6275 1.6275 1.6433 1.6433 1.6993 1.6993 1.8714 1.8714 1.8768 1.8768 1.9680 1.9680 1.9795 1.9795 1.9914 1.9914 2.0180 2.0180 2.0294 2.0294 2.0322 2.0322 2.0478 2.0478 2.0677 2.0677 2.0835 2.0835 2.0962 2.0962 2.1158 2.1158 2.1536 2.1536 2.1593 2.1593 2.1703 2.1703 2.1801 2.1801 2.1993 2.1993 2.2383 2.2383 2.2641 2.2641 2.3100 2.3100 2.3276 2.3276 2.3541 2.3541 2.3884 2.3884 2.3935 2.3935 4.7707 4.7707 5.3281 5.3281 5.9677 5.9677 6.6382 6.6382 6.7739 6.7739 7.1398 7.1398 7.7097 7.7097 7.8994 7.8994 8.3815 8.3815 8.5481 8.5481 8.7551 8.7551 8.7804 8.7804 9.4776 9.4776 9.5143 9.5143 9.7198 9.7198 10.0349 10.0349 10.3475 10.3475 10.5307 10.5307 11.6659 11.6659 12.0793 12.0793 12.2532 12.2532 12.5624 12.5624 12.6781 12.6782 12.7639 12.7639 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 0.9586 0.9586 0.7833 0.7833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8810 PWs) bands (ev): -32.3498 -32.3498 -32.3374 -32.3374 -32.3277 -32.3277 -32.3154 -32.3154 -13.6786 -13.6786 -13.6547 -13.6547 -13.6324 -13.6324 -13.5909 -13.5909 -13.3365 -13.3365 -13.3091 -13.3091 -13.3019 -13.3019 -13.2492 -13.2492 -13.2261 -13.2261 -13.1864 -13.1864 -13.1727 -13.1727 -13.1584 -13.1584 1.0220 1.0220 1.3396 1.3396 1.3700 1.3700 1.4702 1.4702 1.4937 1.4937 1.5230 1.5230 1.5293 1.5293 1.5478 1.5478 1.5546 1.5546 1.5869 1.5869 1.5938 1.5938 1.6043 1.6043 1.6303 1.6303 1.6512 1.6512 1.6613 1.6613 1.6728 1.6728 1.8058 1.8058 1.8953 1.8953 1.9068 1.9068 1.9422 1.9422 1.9598 1.9598 1.9701 1.9701 1.9966 1.9966 2.0002 2.0002 2.0213 2.0213 2.0398 2.0398 2.0512 2.0512 2.0729 2.0729 2.0865 2.0865 2.1046 2.1046 2.1286 2.1286 2.1469 2.1469 2.1660 2.1660 2.1773 2.1773 2.2097 2.2097 2.2157 2.2157 2.2256 2.2256 2.2509 2.2509 2.2645 2.2645 2.3313 2.3313 2.3741 2.3741 3.0096 3.0096 4.0190 4.0190 4.3428 4.3428 4.9012 4.9012 6.3897 6.3897 7.0209 7.0209 7.1525 7.1525 7.2458 7.2458 7.7956 7.7956 8.4858 8.4858 8.5575 8.5575 9.4779 9.4779 9.5649 9.5649 9.5803 9.5803 10.2254 10.2254 10.2794 10.2794 10.5376 10.5376 10.6574 10.6574 11.1159 11.1159 11.3998 11.3998 11.5760 11.5760 12.1518 12.1518 12.3046 12.3046 12.3124 12.3125 12.5225 12.5225 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 0.2089 ( 8795 PWs) bands (ev): -32.3477 -32.3477 -32.3421 -32.3421 -32.3230 -32.3230 -32.3175 -32.3175 -13.6748 -13.6748 -13.6644 -13.6644 -13.6182 -13.6182 -13.5991 -13.5991 -13.3330 -13.3330 -13.3220 -13.3220 -13.2850 -13.2850 -13.2622 -13.2622 -13.2142 -13.2142 -13.1956 -13.1956 -13.1675 -13.1675 -13.1607 -13.1607 1.0970 1.0970 1.2365 1.2365 1.4412 1.4412 1.4771 1.4771 1.4897 1.4897 1.5249 1.5249 1.5337 1.5337 1.5386 1.5386 1.5588 1.5588 1.5775 1.5775 1.6052 1.6052 1.6105 1.6105 1.6207 1.6207 1.6364 1.6364 1.6476 1.6476 1.6647 1.6647 1.8708 1.8708 1.8875 1.8875 1.8993 1.8993 1.9453 1.9453 1.9670 1.9670 1.9917 1.9917 2.0034 2.0034 2.0148 2.0148 2.0203 2.0203 2.0390 2.0390 2.0548 2.0548 2.0758 2.0758 2.0973 2.0973 2.1065 2.1065 2.1360 2.1360 2.1512 2.1512 2.1649 2.1649 2.1687 2.1687 2.1871 2.1871 2.2224 2.2224 2.2339 2.2339 2.2664 2.2664 2.2795 2.2795 2.3371 2.3371 2.3579 2.3579 2.5617 2.5617 4.1520 4.1520 4.5418 4.5418 5.3320 5.3320 6.5097 6.5097 6.7461 6.7461 6.8110 6.8110 7.2486 7.2486 7.5699 7.5699 8.1976 8.1976 8.8817 8.8817 9.2012 9.2012 9.4224 9.4224 9.8986 9.8986 10.1209 10.1209 10.3231 10.3231 10.5423 10.5423 10.6768 10.6768 10.8535 10.8535 11.7964 11.7965 11.9149 11.9149 11.9380 11.9380 12.2959 12.2959 12.3842 12.3842 12.7722 12.7723 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8772 PWs) bands (ev): -32.3451 -32.3451 -32.3328 -32.3328 -32.3324 -32.3324 -32.3200 -32.3200 -13.6711 -13.6711 -13.6467 -13.6467 -13.6412 -13.6412 -13.6056 -13.6056 -13.3403 -13.3403 -13.3053 -13.3053 -13.2932 -13.2932 -13.2510 -13.2510 -13.2233 -13.2233 -13.1830 -13.1830 -13.1780 -13.1780 -13.1596 -13.1596 1.1525 1.1525 1.3635 1.3635 1.4272 1.4272 1.4793 1.4793 1.5004 1.5004 1.5341 1.5341 1.5369 1.5369 1.5615 1.5615 1.5722 1.5722 1.6112 1.6112 1.6280 1.6280 1.6386 1.6386 1.6540 1.6540 1.6568 1.6568 1.6767 1.6767 1.6892 1.6892 1.8699 1.8699 1.8773 1.8773 1.9032 1.9032 1.9295 1.9295 1.9691 1.9691 1.9829 1.9829 1.9836 1.9836 2.0117 2.0117 2.0232 2.0232 2.0426 2.0426 2.0504 2.0504 2.0610 2.0610 2.0655 2.0655 2.0966 2.0966 2.1218 2.1218 2.1332 2.1332 2.1472 2.1472 2.1686 2.1686 2.1703 2.1703 2.2049 2.2049 2.2078 2.2078 2.2100 2.2100 2.3151 2.3151 2.3704 2.3704 2.4447 2.4447 3.1210 3.1210 3.5068 3.5068 4.2395 4.2395 4.6258 4.6258 6.2951 6.2951 6.7647 6.7647 6.8874 6.8874 7.0291 7.0291 7.7715 7.7715 8.6555 8.6555 8.8137 8.8137 9.2669 9.2669 9.9645 9.9645 10.0351 10.0351 10.0889 10.0889 10.7151 10.7151 10.9253 10.9253 10.9529 10.9529 10.9890 10.9890 11.1069 11.1069 11.4277 11.4277 11.9022 11.9022 12.1480 12.1480 12.4116 12.4117 12.8272 12.8272 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 0.2379 0.2379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2089 ( 8774 PWs) bands (ev): -32.3434 -32.3434 -32.3388 -32.3388 -32.3263 -32.3263 -32.3217 -32.3217 -13.6676 -13.6676 -13.6582 -13.6582 -13.6267 -13.6267 -13.6117 -13.6117 -13.3359 -13.3359 -13.3217 -13.3217 -13.2759 -13.2759 -13.2572 -13.2572 -13.2160 -13.2160 -13.1970 -13.1970 -13.1689 -13.1689 -13.1617 -13.1617 1.2009 1.2009 1.2969 1.2969 1.4722 1.4722 1.4884 1.4884 1.5034 1.5034 1.5264 1.5264 1.5441 1.5441 1.5565 1.5565 1.5744 1.5744 1.6048 1.6048 1.6197 1.6197 1.6311 1.6311 1.6399 1.6399 1.6564 1.6564 1.6702 1.6702 1.6795 1.6795 1.8827 1.8827 1.8903 1.8903 1.9168 1.9168 1.9382 1.9382 1.9587 1.9587 1.9783 1.9783 2.0057 2.0057 2.0121 2.0121 2.0231 2.0231 2.0348 2.0348 2.0407 2.0407 2.0554 2.0554 2.0863 2.0863 2.1201 2.1201 2.1252 2.1252 2.1353 2.1353 2.1502 2.1502 2.1580 2.1580 2.1766 2.1766 2.1843 2.1843 2.2250 2.2250 2.2338 2.2338 2.3237 2.3237 2.3532 2.3532 2.5057 2.5057 2.8638 2.8638 3.4810 3.4810 3.9401 3.9401 5.5206 5.5206 6.4102 6.4102 6.6223 6.6223 6.6947 6.6947 7.3508 7.3508 7.3891 7.3891 7.8909 7.8909 9.0194 9.0194 9.0793 9.0793 9.7687 9.7687 10.0469 10.0469 10.3884 10.3884 10.6546 10.6546 10.7060 10.7060 10.8436 10.8436 11.0468 11.0468 11.7274 11.7274 11.7776 11.7776 12.0881 12.0881 12.1298 12.1298 12.6538 12.6538 12.8813 12.8820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8815 PWs) bands (ev): -32.3516 -32.3516 -32.3391 -32.3391 -32.3260 -32.3260 -32.3137 -32.3137 -13.6814 -13.6814 -13.6579 -13.6579 -13.6285 -13.6285 -13.5846 -13.5846 -13.3365 -13.3365 -13.3091 -13.3091 -13.3054 -13.3054 -13.2488 -13.2488 -13.2268 -13.2268 -13.1897 -13.1897 -13.1703 -13.1703 -13.1568 -13.1568 0.9558 0.9558 1.3232 1.3232 1.3490 1.3490 1.4674 1.4674 1.4913 1.4913 1.5090 1.5090 1.5291 1.5291 1.5411 1.5411 1.5545 1.5545 1.5711 1.5711 1.5747 1.5747 1.5943 1.5943 1.6021 1.6021 1.6494 1.6494 1.6569 1.6569 1.6669 1.6669 1.7584 1.7584 1.8996 1.8996 1.9028 1.9028 1.9518 1.9518 1.9606 1.9606 1.9724 1.9724 1.9825 1.9825 2.0001 2.0001 2.0317 2.0317 2.0420 2.0420 2.0578 2.0578 2.0703 2.0703 2.0943 2.0943 2.0972 2.0972 2.1388 2.1388 2.1587 2.1587 2.1637 2.1637 2.1878 2.1878 2.2029 2.2029 2.2183 2.2183 2.2436 2.2436 2.2777 2.2777 2.3094 2.3094 2.3338 2.3338 2.3595 2.3595 2.9222 2.9222 4.2197 4.2197 4.4125 4.4125 5.1771 5.1771 6.2233 6.2233 6.5593 6.5593 7.4185 7.4185 8.2468 8.2468 8.2686 8.2686 8.3030 8.3030 8.4065 8.4065 8.7971 8.7971 9.2414 9.2414 9.7792 9.7792 9.8367 9.8367 10.2429 10.2429 10.3757 10.3757 10.4204 10.4204 11.3741 11.3741 11.4773 11.4773 11.6973 11.6973 11.9953 11.9953 12.1189 12.1189 12.4399 12.4399 12.5781 12.5781 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 0.5145 0.5145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2089 ( 8807 PWs) bands (ev): -32.3493 -32.3493 -32.3436 -32.3436 -32.3216 -32.3216 -32.3159 -32.3159 -13.6775 -13.6775 -13.6670 -13.6670 -13.6143 -13.6143 -13.5935 -13.5935 -13.3370 -13.3370 -13.3133 -13.3133 -13.2944 -13.2944 -13.2621 -13.2621 -13.2146 -13.2146 -13.1949 -13.1949 -13.1698 -13.1698 -13.1574 -13.1574 1.0440 1.0440 1.2058 1.2058 1.4306 1.4306 1.4753 1.4753 1.4822 1.4822 1.5148 1.5148 1.5267 1.5267 1.5298 1.5298 1.5562 1.5562 1.5675 1.5675 1.5886 1.5886 1.5982 1.5982 1.6134 1.6134 1.6301 1.6301 1.6411 1.6411 1.6567 1.6567 1.8355 1.8355 1.8860 1.8860 1.8914 1.8914 1.9529 1.9529 1.9751 1.9751 1.9843 1.9843 2.0001 2.0001 2.0153 2.0153 2.0299 2.0299 2.0419 2.0419 2.0529 2.0529 2.0729 2.0729 2.0926 2.0926 2.1097 2.1097 2.1432 2.1432 2.1535 2.1535 2.1640 2.1640 2.1772 2.1772 2.1874 2.1874 2.2309 2.2309 2.2529 2.2529 2.2822 2.2822 2.3054 2.3054 2.3269 2.3269 2.3500 2.3500 2.4764 2.4764 4.5552 4.5552 4.7463 4.7463 5.3857 5.3857 6.1466 6.1466 6.2980 6.2980 6.9214 6.9214 7.8867 7.8867 8.4197 8.4197 8.5112 8.5112 8.5400 8.5400 8.8943 8.8943 9.0168 9.0168 9.6099 9.6099 9.9014 9.9014 10.0771 10.0771 10.5110 10.5110 10.6730 10.6730 10.8070 10.8070 11.7267 11.7267 11.8743 11.8743 12.1300 12.1300 12.2938 12.2938 12.5261 12.5262 12.5528 12.5528 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8789 PWs) bands (ev): -32.3451 -32.3451 -32.3328 -32.3328 -32.3324 -32.3324 -32.3200 -32.3200 -13.6713 -13.6713 -13.6498 -13.6498 -13.6383 -13.6383 -13.6051 -13.6051 -13.3447 -13.3447 -13.2994 -13.2994 -13.2941 -13.2941 -13.2475 -13.2475 -13.2237 -13.2237 -13.1954 -13.1954 -13.1732 -13.1732 -13.1561 -13.1561 1.1607 1.1607 1.3664 1.3664 1.4597 1.4597 1.4845 1.4845 1.4987 1.4987 1.5264 1.5264 1.5371 1.5371 1.5570 1.5570 1.5787 1.5787 1.5996 1.5996 1.6111 1.6111 1.6284 1.6284 1.6453 1.6453 1.6573 1.6573 1.6688 1.6688 1.6828 1.6828 1.8607 1.8607 1.8666 1.8666 1.9086 1.9086 1.9326 1.9326 1.9527 1.9527 1.9727 1.9727 1.9907 1.9907 2.0127 2.0127 2.0212 2.0212 2.0299 2.0299 2.0420 2.0420 2.0522 2.0522 2.0794 2.0794 2.0981 2.0981 2.1309 2.1309 2.1414 2.1414 2.1522 2.1522 2.1658 2.1658 2.1784 2.1784 2.1926 2.1926 2.2241 2.2241 2.2448 2.2448 2.2953 2.2953 2.3399 2.3399 2.3951 2.3951 3.2535 3.2535 3.6347 3.6347 4.3010 4.3010 4.6025 4.6025 5.7123 5.7123 6.1379 6.1379 6.9937 6.9937 8.0937 8.0937 8.0972 8.0972 8.7595 8.7595 8.7988 8.7988 9.4523 9.4523 9.7126 9.7126 9.9953 9.9953 10.2349 10.2349 10.4299 10.4299 10.5036 10.5036 10.7508 10.7508 10.9537 10.9537 11.1878 11.1878 11.6409 11.6409 11.8376 11.8376 12.2718 12.2718 12.4395 12.4395 12.5280 12.5280 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 0.9438 0.9438 0.4838 0.4838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2089 ( 8784 PWs) bands (ev): -32.3434 -32.3434 -32.3388 -32.3388 -32.3263 -32.3263 -32.3217 -32.3217 -13.6683 -13.6683 -13.6582 -13.6582 -13.6272 -13.6272 -13.6105 -13.6105 -13.3449 -13.3449 -13.3073 -13.3073 -13.2858 -13.2858 -13.2470 -13.2470 -13.2210 -13.2210 -13.1975 -13.1975 -13.1767 -13.1767 -13.1544 -13.1544 1.2111 1.2111 1.3091 1.3091 1.4803 1.4803 1.4960 1.4960 1.5080 1.5080 1.5343 1.5343 1.5385 1.5385 1.5563 1.5563 1.5738 1.5738 1.5967 1.5967 1.6058 1.6058 1.6234 1.6234 1.6337 1.6337 1.6498 1.6498 1.6593 1.6593 1.6738 1.6738 1.8658 1.8658 1.8957 1.8957 1.9084 1.9084 1.9307 1.9307 1.9558 1.9558 1.9767 1.9767 1.9917 1.9917 2.0091 2.0091 2.0207 2.0207 2.0366 2.0366 2.0521 2.0521 2.0577 2.0577 2.0895 2.0895 2.1074 2.1074 2.1330 2.1330 2.1376 2.1376 2.1547 2.1547 2.1694 2.1694 2.1816 2.1816 2.2041 2.2041 2.2236 2.2236 2.2462 2.2462 2.3033 2.3033 2.3257 2.3257 2.4635 2.4635 2.8380 2.8380 3.7501 3.7501 4.1013 4.1013 5.4979 5.4979 5.6258 5.6258 5.8708 5.8708 7.1383 7.1383 7.6262 7.6262 8.3523 8.3523 8.5708 8.5708 8.6157 8.6157 9.1946 9.1946 9.4883 9.4883 9.9552 9.9552 10.0856 10.0856 10.3856 10.3856 10.7261 10.7261 10.9010 10.9010 11.0819 11.0819 11.5996 11.5996 11.7207 11.7207 11.9911 11.9911 12.1246 12.1246 12.5388 12.5388 12.5856 12.5856 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 = 0.3333 0.5774-0.0000 ( 8748 PWs) bands (ev): -32.3387 -32.3387 -32.3387 -32.3387 -32.3264 -32.3264 -32.3264 -32.3264 -13.6642 -13.6642 -13.6550 -13.6550 -13.6337 -13.6337 -13.6152 -13.6152 -13.3499 -13.3499 -13.2956 -13.2956 -13.2879 -13.2879 -13.2398 -13.2398 -13.2259 -13.2259 -13.2057 -13.2057 -13.1733 -13.1733 -13.1528 -13.1528 1.2404 1.2404 1.3824 1.3824 1.4938 1.4938 1.5036 1.5036 1.5231 1.5231 1.5251 1.5251 1.5614 1.5614 1.5861 1.5861 1.5934 1.5934 1.5985 1.5985 1.6065 1.6065 1.6252 1.6252 1.6366 1.6366 1.6577 1.6577 1.6723 1.6723 1.6726 1.6726 1.8214 1.8214 1.8650 1.8650 1.8943 1.8943 1.9178 1.9178 1.9673 1.9673 1.9728 1.9728 1.9887 1.9887 1.9915 1.9915 2.0122 2.0122 2.0355 2.0355 2.0490 2.0490 2.0545 2.0545 2.0743 2.0743 2.0904 2.0904 2.1025 2.1025 2.1296 2.1296 2.1464 2.1464 2.1611 2.1611 2.1681 2.1681 2.1966 2.1966 2.2466 2.2466 2.2550 2.2550 2.2749 2.2749 2.2959 2.2959 2.5851 2.5851 3.5422 3.5422 3.6746 3.6746 3.6852 3.6852 4.7363 4.7363 5.4981 5.4981 5.5067 5.5067 7.3417 7.3417 7.3531 7.3531 9.0238 9.0238 9.1116 9.1116 9.4676 9.4676 9.4783 9.4783 9.7651 9.7651 10.0494 10.0494 10.0538 10.0538 10.3454 10.3454 10.4483 10.4483 10.4536 10.4536 10.9245 10.9245 11.5402 11.5402 11.5506 11.5506 11.6133 11.6133 11.6245 11.6245 12.4156 12.4156 12.6818 12.6832 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 0.2089 ( 8793 PWs) bands (ev): -32.3388 -32.3388 -32.3388 -32.3388 -32.3264 -32.3264 -32.3264 -32.3264 -13.6643 -13.6643 -13.6538 -13.6538 -13.6332 -13.6332 -13.6165 -13.6165 -13.3512 -13.3512 -13.2973 -13.2973 -13.2873 -13.2873 -13.2329 -13.2329 -13.2266 -13.2266 -13.2065 -13.2065 -13.1800 -13.1800 -13.1502 -13.1502 1.2774 1.2774 1.3514 1.3514 1.4957 1.4957 1.5104 1.5104 1.5284 1.5284 1.5341 1.5341 1.5665 1.5665 1.5791 1.5791 1.5926 1.5926 1.5989 1.5989 1.6104 1.6104 1.6230 1.6230 1.6239 1.6239 1.6453 1.6453 1.6519 1.6519 1.6709 1.6709 1.8140 1.8140 1.8915 1.8915 1.9096 1.9096 1.9171 1.9171 1.9469 1.9469 1.9746 1.9746 1.9938 1.9938 2.0064 2.0064 2.0090 2.0090 2.0341 2.0341 2.0571 2.0571 2.0597 2.0597 2.0797 2.0797 2.0958 2.0958 2.1044 2.1044 2.1294 2.1294 2.1521 2.1521 2.1645 2.1645 2.1841 2.1841 2.2078 2.2078 2.2360 2.2360 2.2493 2.2493 2.2784 2.2784 2.2912 2.2912 2.6667 2.6667 3.0580 3.0580 3.7533 3.7533 3.7616 3.7616 5.2247 5.2247 5.2317 5.2317 5.6447 5.6447 7.2850 7.2850 7.9696 7.9696 7.9819 7.9819 9.1412 9.1412 9.1486 9.1486 9.6851 9.6851 9.7464 9.7464 9.7617 9.7617 9.7725 9.7725 10.2388 10.2388 10.2389 10.2389 11.0504 11.0504 11.4573 11.4573 11.4630 11.4630 11.5277 11.5277 11.6475 11.6475 11.9409 11.9409 11.9433 11.9433 12.8356 12.8356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.7979 ev ! total energy = -1487.12184720 Ry Harris-Foulkes estimate = -1487.12184720 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -701.57530776 Ry hartree contribution = 485.74577946 Ry xc contribution = -425.76665942 Ry ewald contribution = -845.52511351 Ry smearing contrib. (-TS) = -0.00054596 Ry convergence has been achieved in 8 iterations Writing output data file CaZn2.save init_run : 3.96s CPU 4.10s WALL ( 1 calls) electrons : 127.19s CPU 128.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.68s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 113.86s CPU 114.83s WALL ( 9 calls) sum_band : 12.03s CPU 12.19s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.32s CPU 1.33s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 266 calls) cegterg : 111.85s CPU 112.74s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.89s WALL ( 126 calls) addusdens : 0.45s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 59.79s CPU 60.70s WALL ( 717 calls) s_psi : 8.14s CPU 8.10s WALL ( 717 calls) g_psi : 0.04s CPU 0.06s WALL ( 577 calls) cdiaghg : 37.00s CPU 37.08s WALL ( 689 calls) cegterg:over : 4.54s CPU 4.52s WALL ( 577 calls) cegterg:upda : 2.97s CPU 2.93s WALL ( 577 calls) cegterg:last : 0.99s CPU 0.98s WALL ( 127 calls) cdiaghg:chol : 1.91s CPU 1.94s WALL ( 689 calls) cdiaghg:inve : 1.56s CPU 1.57s WALL ( 689 calls) cdiaghg:para : 3.12s CPU 3.08s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 48.10s CPU 49.01s WALL ( 717 calls) h_psi:vnl : 11.54s CPU 11.56s WALL ( 717 calls) add_vuspsi : 6.29s CPU 6.26s WALL ( 717 calls) General routines calbec : 7.00s CPU 7.03s WALL ( 843 calls) fft : 0.11s CPU 0.14s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 53.62s CPU 54.59s WALL ( 296660 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 32.36s CPU 33.12s WALL ( 297005 calls) PWSCF : 2m17.21s CPU 2m25.82s WALL This run was terminated on: 5:50:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=