Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 9:22 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 29 8 3692 1755 254 Max 49 30 9 3702 1775 261 Sum 3463 2107 583 266221 127069 18425 bravais-lattice index = 14 lattice parameter (alat) = 11.4083 a.u. unit-cell volume = 2077.1276 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 11.408276 celldm(2)= 1.000000 celldm(3)= 1.615372 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 1.615372 ) 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 0.619053 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( -0.8076859 ) 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 ) ( -0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( -0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( 0.8076859 ) 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 ) ( -0.8076859 ) 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 ) ( -0.8076859 ) 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 0.2063508), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2063508), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2063508), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2063508), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2063508), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2063508), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2063508), 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: 266221 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 127069 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 450, 148) NL pseudopotentials 0.85 Mb ( 225, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3702) G-vector shells 0.01 Mb ( 1772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 450, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.12 Mb ( 248, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 123.97634, renormalised to 124.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 8.1 total cpu time spent up to now is 41.9 secs total energy = -1347.82415944 Ry Harris-Foulkes estimate = -1347.84445646 Ry estimated scf accuracy < 0.06249369 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs total energy = -1347.82966902 Ry Harris-Foulkes estimate = -1347.83147869 Ry estimated scf accuracy < 0.00568715 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 5.8 total cpu time spent up to now is 70.7 secs total energy = -1347.83013116 Ry Harris-Foulkes estimate = -1347.83140748 Ry estimated scf accuracy < 0.00255939 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 4.8 total cpu time spent up to now is 85.8 secs total energy = -1347.83072552 Ry Harris-Foulkes estimate = -1347.83092341 Ry estimated scf accuracy < 0.00045161 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 3.4 total cpu time spent up to now is 100.3 secs total energy = -1347.83082133 Ry Harris-Foulkes estimate = -1347.83085117 Ry estimated scf accuracy < 0.00006488 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 3.1 total cpu time spent up to now is 116.6 secs total energy = -1347.83083855 Ry Harris-Foulkes estimate = -1347.83083872 Ry estimated scf accuracy < 0.00000086 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 3.7 total cpu time spent up to now is 135.6 secs total energy = -1347.83083932 Ry Harris-Foulkes estimate = -1347.83083932 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 3.4 total cpu time spent up to now is 150.0 secs total energy = -1347.83083932 Ry Harris-Foulkes estimate = -1347.83083933 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-12, avg # of iterations = 2.2 total cpu time spent up to now is 162.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15825 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1188 -68.1188 -68.1187 -68.1187 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -35.8470 -35.8470 -35.8387 -35.8387 -35.8255 -35.8255 -35.8169 -35.8169 -35.0961 -35.0961 -35.0952 -35.0952 -35.0640 -35.0640 -35.0636 -35.0636 -35.0606 -35.0606 -35.0604 -35.0604 -35.0472 -35.0472 -35.0462 -35.0462 -34.8180 -34.8180 -34.8161 -34.8161 -34.7995 -34.7995 -34.7971 -34.7971 -34.7915 -34.7915 -34.7900 -34.7900 -34.7809 -34.7809 -34.7798 -34.7798 -34.7676 -34.7676 -34.7654 -34.7654 -34.7595 -34.7595 -34.7573 -34.7573 -34.7546 -34.7546 -34.7542 -34.7542 -34.7501 -34.7501 -34.7497 -34.7497 -16.8476 -16.8476 -16.8210 -16.8210 -16.7767 -16.7767 -16.7444 -16.7444 -15.4247 -15.4247 -15.4190 -15.4190 -15.4043 -15.4043 -15.3760 -15.3760 -15.3418 -15.3418 -15.2955 -15.2955 -15.2862 -15.2862 -15.2716 -15.2716 1.0716 1.0716 2.4761 2.4761 3.0336 3.0336 5.5402 5.5402 5.5424 5.5424 5.5425 5.5425 6.1072 6.1072 6.4062 6.4062 6.4310 6.4310 6.4386 6.4386 6.4417 6.4417 6.4484 6.4484 6.4818 6.4818 6.4856 6.4856 6.9350 6.9350 6.9870 6.9870 7.2651 7.2651 7.4664 7.4664 7.5081 7.5081 7.5378 7.5378 8.6603 8.6603 8.9973 8.9973 9.2698 9.2698 9.3112 9.3112 9.8523 9.8523 9.9723 9.9723 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 0.1975 0.1975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15837 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1188 -68.1188 -68.1187 -68.1187 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -68.1154 -35.8454 -35.8454 -35.8415 -35.8415 -35.8226 -35.8226 -35.8186 -35.8186 -35.0959 -35.0959 -35.0954 -35.0954 -35.0639 -35.0639 -35.0637 -35.0637 -35.0605 -35.0605 -35.0605 -35.0605 -35.0470 -35.0470 -35.0465 -35.0465 -34.8175 -34.8175 -34.8166 -34.8166 -34.7990 -34.7990 -34.7977 -34.7977 -34.7912 -34.7912 -34.7905 -34.7905 -34.7806 -34.7806 -34.7800 -34.7800 -34.7670 -34.7670 -34.7659 -34.7659 -34.7589 -34.7589 -34.7578 -34.7578 -34.7546 -34.7546 -34.7544 -34.7544 -34.7500 -34.7500 -34.7498 -34.7498 -16.8427 -16.8427 -16.8302 -16.8302 -16.7661 -16.7661 -16.7507 -16.7507 -15.4162 -15.4162 -15.4156 -15.4156 -15.4083 -15.4083 -15.3944 -15.3944 -15.3240 -15.3240 -15.3034 -15.3034 -15.2822 -15.2822 -15.2749 -15.2749 1.2650 1.2650 1.8197 1.8197 3.9472 3.9472 5.1804 5.1804 5.6574 5.6574 5.6598 5.6598 5.9849 5.9849 5.9889 5.9889 5.9899 5.9899 6.1838 6.1838 6.5166 6.5166 6.5504 6.5504 6.7703 6.7703 6.8171 6.8171 6.9631 6.9631 6.9724 6.9724 7.0281 7.0281 7.2747 7.2747 7.3580 7.3580 7.3779 7.3779 9.2083 9.2083 9.5196 9.5196 9.5869 9.5869 9.5997 9.5997 9.9546 9.9546 10.1462 10.1463 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 0.1088 0.1088 0.0003 0.0003 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 k = 0.0000 0.1925-0.0000 ( 15882 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1186 -68.1186 -68.1185 -68.1185 -68.1156 -68.1156 -68.1156 -68.1156 -68.1154 -68.1154 -68.1154 -68.1154 -35.8458 -35.8458 -35.8374 -35.8374 -35.8268 -35.8268 -35.8182 -35.8182 -35.0961 -35.0961 -35.0952 -35.0952 -35.0634 -35.0634 -35.0630 -35.0630 -35.0602 -35.0602 -35.0600 -35.0600 -35.0481 -35.0481 -35.0471 -35.0471 -34.8181 -34.8181 -34.8161 -34.8161 -34.7997 -34.7997 -34.7971 -34.7971 -34.7903 -34.7903 -34.7892 -34.7892 -34.7804 -34.7804 -34.7795 -34.7795 -34.7680 -34.7680 -34.7662 -34.7662 -34.7594 -34.7594 -34.7575 -34.7575 -34.7552 -34.7552 -34.7548 -34.7548 -34.7506 -34.7506 -34.7503 -34.7503 -16.8438 -16.8438 -16.8170 -16.8170 -16.7812 -16.7812 -16.7494 -16.7494 -15.4257 -15.4257 -15.4166 -15.4166 -15.4060 -15.4060 -15.3665 -15.3665 -15.3457 -15.3457 -15.2957 -15.2957 -15.2876 -15.2876 -15.2748 -15.2748 1.2386 1.2386 2.5904 2.5904 3.2008 3.2008 4.5369 4.5369 5.2311 5.2311 5.5333 5.5333 5.9813 5.9813 6.0144 6.0144 6.1186 6.1186 6.3620 6.3620 6.5266 6.5266 6.5925 6.5925 6.7483 6.7483 6.9077 6.9077 7.1204 7.1204 7.2494 7.2494 7.2926 7.2926 7.5122 7.5122 7.5705 7.5705 7.9444 7.9444 8.8052 8.8052 9.0853 9.0853 9.1001 9.1001 9.1831 9.1831 9.7868 9.7868 9.8114 9.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4380 0.4380 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15862 PWs) bands (ev): -68.1552 -68.1552 -68.1552 -68.1552 -68.1186 -68.1186 -68.1186 -68.1186 -68.1156 -68.1156 -68.1156 -68.1156 -68.1154 -68.1154 -68.1154 -68.1154 -35.8442 -35.8442 -35.8404 -35.8404 -35.8238 -35.8238 -35.8198 -35.8198 -35.0959 -35.0959 -35.0954 -35.0954 -35.0633 -35.0633 -35.0631 -35.0631 -35.0601 -35.0601 -35.0600 -35.0600 -35.0478 -35.0478 -35.0473 -35.0473 -34.8176 -34.8176 -34.8166 -34.8166 -34.7991 -34.7991 -34.7978 -34.7978 -34.7900 -34.7900 -34.7895 -34.7895 -34.7801 -34.7801 -34.7797 -34.7797 -34.7675 -34.7675 -34.7666 -34.7666 -34.7589 -34.7589 -34.7579 -34.7579 -34.7551 -34.7551 -34.7549 -34.7549 -34.7505 -34.7505 -34.7503 -34.7503 -16.8390 -16.8390 -16.8266 -16.8266 -16.7703 -16.7703 -16.7555 -16.7555 -15.4222 -15.4222 -15.4152 -15.4152 -15.4042 -15.4042 -15.3854 -15.3854 -15.3261 -15.3261 -15.3046 -15.3046 -15.2836 -15.2836 -15.2772 -15.2772 1.4283 1.4283 1.9699 1.9699 4.0583 4.0583 4.6661 4.6661 5.0512 5.0512 5.3994 5.3994 5.6274 5.6274 5.8502 5.8502 6.0125 6.0125 6.2746 6.2746 6.6410 6.6410 6.6773 6.6773 6.8701 6.8701 6.8926 6.8926 7.0295 7.0295 7.1600 7.1600 7.3479 7.3479 7.4439 7.4439 7.5133 7.5133 7.6526 7.6526 8.9849 8.9849 9.4167 9.4167 9.4463 9.4463 9.4899 9.4899 9.6764 9.6764 9.9463 9.9464 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 0.9982 0.9982 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15926 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1182 -68.1182 -68.1181 -68.1181 -68.1161 -68.1161 -68.1161 -68.1161 -68.1154 -68.1154 -68.1154 -68.1154 -35.8426 -35.8426 -35.8341 -35.8341 -35.8301 -35.8301 -35.8215 -35.8215 -35.0962 -35.0962 -35.0952 -35.0952 -35.0624 -35.0624 -35.0621 -35.0621 -35.0586 -35.0586 -35.0581 -35.0581 -35.0501 -35.0501 -35.0493 -35.0493 -34.8184 -34.8184 -34.8161 -34.8161 -34.7998 -34.7998 -34.7971 -34.7971 -34.7880 -34.7880 -34.7867 -34.7867 -34.7792 -34.7792 -34.7785 -34.7785 -34.7693 -34.7693 -34.7684 -34.7684 -34.7593 -34.7593 -34.7580 -34.7580 -34.7561 -34.7561 -34.7556 -34.7556 -34.7517 -34.7517 -34.7512 -34.7512 -16.8336 -16.8336 -16.8062 -16.8062 -16.7927 -16.7927 -16.7621 -16.7621 -15.4307 -15.4307 -15.4124 -15.4124 -15.3997 -15.3997 -15.3548 -15.3548 -15.3487 -15.3487 -15.3006 -15.3006 -15.2929 -15.2929 -15.2776 -15.2776 1.7167 1.7167 2.9106 2.9106 3.5423 3.5423 3.6610 3.6610 4.3349 4.3349 5.4194 5.4194 5.4318 5.4318 5.5191 5.5191 5.6846 5.6846 6.3318 6.3318 6.7669 6.7669 6.8575 6.8575 6.8672 6.8672 7.2383 7.2383 7.2592 7.2592 7.5898 7.5898 7.6280 7.6280 7.7099 7.7099 7.9349 7.9349 8.1088 8.1088 8.4822 8.4822 8.6406 8.6406 9.1349 9.1349 9.2473 9.2473 9.6025 9.6025 9.8711 9.8712 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 0.6382 0.6382 0.2762 0.2762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15899 PWs) bands (ev): -68.1552 -68.1552 -68.1552 -68.1552 -68.1182 -68.1182 -68.1181 -68.1181 -68.1161 -68.1161 -68.1161 -68.1161 -68.1154 -68.1154 -68.1154 -68.1154 -35.8412 -35.8412 -35.8376 -35.8376 -35.8265 -35.8265 -35.8229 -35.8229 -35.0960 -35.0960 -35.0954 -35.0954 -35.0623 -35.0623 -35.0622 -35.0622 -35.0585 -35.0585 -35.0583 -35.0583 -35.0499 -35.0499 -35.0495 -35.0495 -34.8178 -34.8178 -34.8167 -34.8167 -34.7992 -34.7992 -34.7979 -34.7979 -34.7877 -34.7877 -34.7870 -34.7870 -34.7790 -34.7790 -34.7786 -34.7786 -34.7690 -34.7690 -34.7686 -34.7686 -34.7590 -34.7590 -34.7583 -34.7583 -34.7560 -34.7560 -34.7557 -34.7557 -34.7516 -34.7516 -34.7513 -34.7513 -16.8294 -16.8294 -16.8178 -16.8178 -16.7803 -16.7803 -16.7671 -16.7671 -15.4277 -15.4277 -15.4191 -15.4191 -15.3905 -15.3905 -15.3717 -15.3717 -15.3311 -15.3311 -15.3112 -15.3112 -15.2865 -15.2865 -15.2796 -15.2796 1.8943 1.8943 2.3937 2.3937 3.6701 3.6701 4.0584 4.0584 4.4371 4.4371 5.2642 5.2642 5.5657 5.5657 5.5698 5.5698 5.6523 5.6523 6.0367 6.0367 6.3297 6.3297 6.9187 6.9187 7.0553 7.0553 7.1703 7.1703 7.2984 7.2984 7.4531 7.4531 7.6164 7.6164 7.7275 7.7275 7.7755 7.7755 7.9084 7.9084 9.0183 9.0183 9.0406 9.0406 9.1561 9.1561 9.2856 9.2856 9.3385 9.3385 9.6738 9.6738 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 0.9962 0.9962 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15890 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1178 -68.1178 -68.1178 -68.1178 -68.1164 -68.1164 -68.1164 -68.1164 -68.1154 -68.1154 -68.1154 -68.1154 -35.8400 -35.8400 -35.8328 -35.8328 -35.8315 -35.8315 -35.8242 -35.8242 -35.0963 -35.0963 -35.0951 -35.0951 -35.0621 -35.0621 -35.0618 -35.0618 -35.0570 -35.0570 -35.0564 -35.0564 -35.0516 -35.0516 -35.0511 -35.0511 -34.8185 -34.8185 -34.8160 -34.8160 -34.7999 -34.7999 -34.7971 -34.7971 -34.7871 -34.7871 -34.7849 -34.7849 -34.7789 -34.7789 -34.7771 -34.7771 -34.7710 -34.7710 -34.7695 -34.7695 -34.7595 -34.7595 -34.7580 -34.7580 -34.7566 -34.7566 -34.7557 -34.7557 -34.7524 -34.7524 -34.7516 -34.7516 -16.8253 -16.8253 -16.8018 -16.8018 -16.7972 -16.7972 -16.7718 -16.7718 -15.4334 -15.4334 -15.4106 -15.4106 -15.3935 -15.3935 -15.3593 -15.3593 -15.3397 -15.3397 -15.3017 -15.3017 -15.3016 -15.3016 -15.2769 -15.2769 2.2727 2.2727 2.7481 2.7481 3.3174 3.3174 3.8055 3.8055 4.0974 4.0974 4.8980 4.8980 5.1772 5.1772 5.5410 5.5410 5.5474 5.5474 6.3214 6.3214 6.6476 6.6476 7.0241 7.0241 7.0642 7.0642 7.4049 7.4049 7.4753 7.4753 7.5260 7.5260 7.6292 7.6292 7.9386 7.9386 8.0064 8.0064 8.1700 8.1700 8.2214 8.2214 8.5644 8.5644 8.9151 8.9151 9.0747 9.0747 9.7142 9.7143 9.7202 9.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15912 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1178 -68.1178 -68.1178 -68.1178 -68.1164 -68.1164 -68.1164 -68.1164 -68.1154 -68.1154 -68.1154 -68.1154 -35.8389 -35.8389 -35.8361 -35.8361 -35.8281 -35.8281 -35.8252 -35.8252 -35.0960 -35.0960 -35.0954 -35.0954 -35.0620 -35.0620 -35.0619 -35.0619 -35.0569 -35.0569 -35.0566 -35.0566 -35.0515 -35.0515 -35.0513 -35.0513 -34.8179 -34.8179 -34.8167 -34.8167 -34.7992 -34.7992 -34.7979 -34.7979 -34.7865 -34.7865 -34.7855 -34.7855 -34.7784 -34.7784 -34.7775 -34.7775 -34.7706 -34.7706 -34.7698 -34.7698 -34.7592 -34.7592 -34.7584 -34.7584 -34.7564 -34.7564 -34.7559 -34.7559 -34.7522 -34.7522 -34.7518 -34.7518 -16.8219 -16.8219 -16.8127 -16.8127 -16.7859 -16.7859 -16.7757 -16.7757 -15.4301 -15.4301 -15.4201 -15.4201 -15.3820 -15.3820 -15.3652 -15.3652 -15.3340 -15.3340 -15.3174 -15.3174 -15.2884 -15.2884 -15.2795 -15.2795 2.4229 2.4229 2.8127 2.8127 2.9964 2.9964 3.4387 3.4387 4.7351 4.7351 4.9444 4.9444 5.5527 5.5527 5.5570 5.5570 5.6928 5.6928 5.7637 5.7637 6.2207 6.2207 6.8836 6.8836 7.1020 7.1020 7.3386 7.3386 7.3869 7.3869 7.5709 7.5709 7.7439 7.7439 7.7518 7.7518 7.7796 7.7796 8.1484 8.1484 8.7969 8.7969 8.8074 8.8074 9.0691 9.0691 9.0921 9.0921 9.6081 9.6081 9.7033 9.7033 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15916 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1183 -68.1183 -68.1182 -68.1182 -68.1160 -68.1160 -68.1159 -68.1159 -68.1154 -68.1154 -68.1154 -68.1154 -35.8435 -35.8435 -35.8351 -35.8351 -35.8291 -35.8291 -35.8206 -35.8206 -35.0962 -35.0962 -35.0952 -35.0952 -35.0626 -35.0626 -35.0622 -35.0622 -35.0592 -35.0592 -35.0587 -35.0587 -35.0495 -35.0495 -35.0486 -35.0486 -34.8183 -34.8183 -34.8161 -34.8161 -34.7998 -34.7998 -34.7971 -34.7971 -34.7883 -34.7883 -34.7877 -34.7877 -34.7796 -34.7796 -34.7788 -34.7788 -34.7689 -34.7689 -34.7677 -34.7677 -34.7592 -34.7592 -34.7580 -34.7580 -34.7558 -34.7558 -34.7553 -34.7553 -34.7513 -34.7513 -34.7512 -34.7512 -16.8366 -16.8366 -16.8094 -16.8094 -16.7894 -16.7894 -16.7584 -16.7584 -15.4306 -15.4306 -15.4117 -15.4117 -15.4022 -15.4022 -15.3556 -15.3556 -15.3496 -15.3496 -15.3012 -15.3012 -15.2900 -15.2900 -15.2767 -15.2767 1.5615 1.5615 2.8121 2.8121 3.5155 3.5155 3.9073 3.9073 4.5115 4.5115 5.1678 5.1678 5.3067 5.3067 5.6880 5.6880 6.3532 6.3532 6.5254 6.5254 6.7032 6.7032 6.7513 6.7513 6.8364 6.8364 7.0478 7.0478 7.1405 7.1405 7.4109 7.4109 7.6228 7.6228 7.6441 7.6441 7.7552 7.7552 8.3528 8.3528 8.4027 8.4027 8.7145 8.7145 9.3147 9.3147 9.4592 9.4592 9.5652 9.5652 9.6245 9.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2064 ( 15889 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1183 -68.1183 -68.1183 -68.1183 -68.1159 -68.1159 -68.1159 -68.1159 -68.1154 -68.1154 -68.1154 -68.1154 -35.8421 -35.8421 -35.8384 -35.8384 -35.8258 -35.8258 -35.8220 -35.8220 -35.0960 -35.0960 -35.0954 -35.0954 -35.0625 -35.0625 -35.0623 -35.0623 -35.0591 -35.0591 -35.0588 -35.0588 -35.0493 -35.0493 -35.0488 -35.0488 -34.8178 -34.8178 -34.8166 -34.8166 -34.7992 -34.7992 -34.7978 -34.7978 -34.7882 -34.7882 -34.7878 -34.7878 -34.7795 -34.7795 -34.7788 -34.7788 -34.7687 -34.7687 -34.7679 -34.7679 -34.7589 -34.7589 -34.7583 -34.7583 -34.7558 -34.7558 -34.7554 -34.7554 -34.7513 -34.7513 -34.7512 -34.7512 -16.8322 -16.8322 -16.8202 -16.8202 -16.7776 -16.7776 -16.7638 -16.7638 -15.4300 -15.4300 -15.4114 -15.4114 -15.3992 -15.3992 -15.3728 -15.3728 -15.3305 -15.3305 -15.3077 -15.3077 -15.2897 -15.2897 -15.2765 -15.2765 1.7434 1.7434 2.2579 2.2579 4.0526 4.0526 4.1989 4.1989 4.5087 4.5087 5.0268 5.0268 5.0734 5.0734 5.7171 5.7171 6.0448 6.0448 6.5438 6.5438 6.5567 6.5567 6.8102 6.8102 6.9247 6.9247 6.9621 6.9621 7.2143 7.2143 7.3464 7.3464 7.4412 7.4412 7.7197 7.7197 7.8175 7.8175 7.8384 7.8384 9.0330 9.0330 9.0648 9.0648 9.1947 9.1947 9.3237 9.3237 9.5278 9.5278 9.7424 9.7424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9118 0.9118 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15890 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1178 -68.1178 -68.1178 -68.1178 -68.1164 -68.1164 -68.1164 -68.1164 -68.1154 -68.1154 -68.1154 -68.1154 -35.8400 -35.8400 -35.8328 -35.8328 -35.8315 -35.8315 -35.8242 -35.8242 -35.0963 -35.0963 -35.0951 -35.0951 -35.0621 -35.0621 -35.0617 -35.0617 -35.0573 -35.0573 -35.0563 -35.0563 -35.0517 -35.0517 -35.0510 -35.0510 -34.8185 -34.8185 -34.8160 -34.8160 -34.7999 -34.7999 -34.7971 -34.7971 -34.7866 -34.7866 -34.7851 -34.7851 -34.7794 -34.7794 -34.7771 -34.7771 -34.7711 -34.7711 -34.7691 -34.7691 -34.7593 -34.7593 -34.7584 -34.7584 -34.7565 -34.7565 -34.7552 -34.7552 -34.7525 -34.7525 -34.7519 -34.7519 -16.8253 -16.8253 -16.8020 -16.8020 -16.7970 -16.7970 -16.7718 -16.7718 -15.4364 -15.4364 -15.4057 -15.4057 -15.3958 -15.3958 -15.3541 -15.3541 -15.3425 -15.3425 -15.3094 -15.3094 -15.2988 -15.2988 -15.2742 -15.2742 2.1403 2.1403 3.0749 3.0749 3.2775 3.2775 3.8582 3.8582 4.0189 4.0189 4.6330 4.6330 5.0182 5.0182 5.1700 5.1700 6.1640 6.1640 6.3829 6.3829 6.9061 6.9061 6.9898 6.9898 7.2150 7.2150 7.2888 7.2888 7.4384 7.4384 7.6373 7.6373 7.6979 7.6979 7.7589 7.7589 7.9334 7.9334 7.9765 7.9765 8.2210 8.2210 8.6358 8.6358 9.0561 9.0561 9.3581 9.3581 9.4323 9.4323 9.5558 9.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9077 0.9077 0.0413 0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15905 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1178 -68.1178 -68.1178 -68.1178 -68.1164 -68.1164 -68.1164 -68.1164 -68.1154 -68.1154 -68.1154 -68.1154 -35.8389 -35.8389 -35.8361 -35.8361 -35.8281 -35.8281 -35.8252 -35.8252 -35.0960 -35.0960 -35.0954 -35.0954 -35.0621 -35.0621 -35.0617 -35.0617 -35.0571 -35.0571 -35.0565 -35.0565 -35.0515 -35.0515 -35.0512 -35.0512 -34.8179 -34.8179 -34.8167 -34.8167 -34.7993 -34.7993 -34.7979 -34.7979 -34.7864 -34.7864 -34.7853 -34.7853 -34.7793 -34.7793 -34.7771 -34.7771 -34.7710 -34.7710 -34.7691 -34.7691 -34.7591 -34.7591 -34.7585 -34.7585 -34.7565 -34.7565 -34.7553 -34.7553 -34.7524 -34.7524 -34.7520 -34.7520 -16.8220 -16.8220 -16.8127 -16.8127 -16.7859 -16.7859 -16.7756 -16.7756 -15.4364 -15.4364 -15.4089 -15.4089 -15.3911 -15.3911 -15.3570 -15.3570 -15.3385 -15.3385 -15.3134 -15.3134 -15.2983 -15.2983 -15.2734 -15.2734 2.3034 2.3034 2.7550 2.7550 3.3013 3.3013 3.6827 3.6827 4.4130 4.4130 4.6899 4.6899 4.8145 4.8145 5.6685 5.6685 6.0661 6.0661 6.4283 6.4283 6.4625 6.4625 6.7156 6.7156 7.1443 7.1443 7.2761 7.2761 7.4231 7.4231 7.4786 7.4786 7.6089 7.6089 7.7662 7.7662 7.8945 7.8945 8.1451 8.1451 8.6748 8.6748 8.7898 8.7898 8.9494 8.9494 9.2518 9.2518 9.4746 9.4746 9.6529 9.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0992 0.0992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15912 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1176 -68.1176 -68.1176 -68.1176 -68.1167 -68.1167 -68.1166 -68.1166 -68.1154 -68.1154 -68.1154 -68.1154 -35.8364 -35.8364 -35.8364 -35.8364 -35.8278 -35.8278 -35.8278 -35.8278 -35.0963 -35.0963 -35.0951 -35.0951 -35.0620 -35.0620 -35.0615 -35.0615 -35.0562 -35.0562 -35.0541 -35.0541 -35.0535 -35.0535 -35.0525 -35.0525 -34.8185 -34.8185 -34.8160 -34.8160 -34.7999 -34.7999 -34.7972 -34.7972 -34.7857 -34.7857 -34.7839 -34.7839 -34.7803 -34.7803 -34.7758 -34.7758 -34.7727 -34.7727 -34.7692 -34.7692 -34.7592 -34.7592 -34.7588 -34.7588 -34.7566 -34.7566 -34.7539 -34.7539 -34.7539 -34.7539 -34.7525 -34.7525 -16.8146 -16.8146 -16.8129 -16.8129 -16.7858 -16.7858 -16.7837 -16.7837 -15.4400 -15.4400 -15.3998 -15.3998 -15.3955 -15.3955 -15.3480 -15.3480 -15.3415 -15.3415 -15.3183 -15.3183 -15.3021 -15.3021 -15.2713 -15.2713 2.4951 2.4951 3.1901 3.1901 3.2070 3.2070 3.4905 3.4905 4.2374 4.2374 4.4776 4.4776 4.4801 4.4801 5.4141 5.4141 5.4406 5.4406 7.0793 7.0793 7.2501 7.2501 7.2613 7.2613 7.3030 7.3030 7.4305 7.4305 7.4321 7.4321 7.4420 7.4420 7.6384 7.6384 7.6417 7.6417 7.7019 7.7019 7.9014 7.9014 8.5937 8.5937 8.6232 8.6232 8.8815 8.8815 8.8866 8.8866 9.4458 9.4458 9.6337 9.6337 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 0.4268 0.4268 0.2461 0.2461 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15912 PWs) bands (ev): -68.1552 -68.1552 -68.1551 -68.1551 -68.1176 -68.1176 -68.1176 -68.1176 -68.1167 -68.1167 -68.1166 -68.1166 -68.1154 -68.1154 -68.1154 -68.1154 -35.8364 -35.8364 -35.8364 -35.8364 -35.8278 -35.8278 -35.8278 -35.8278 -35.0960 -35.0960 -35.0954 -35.0954 -35.0620 -35.0620 -35.0615 -35.0615 -35.0560 -35.0560 -35.0543 -35.0543 -35.0535 -35.0535 -35.0525 -35.0525 -34.8180 -34.8180 -34.8167 -34.8167 -34.7993 -34.7993 -34.7979 -34.7979 -34.7856 -34.7856 -34.7840 -34.7840 -34.7802 -34.7802 -34.7758 -34.7758 -34.7728 -34.7728 -34.7692 -34.7692 -34.7592 -34.7592 -34.7587 -34.7587 -34.7566 -34.7566 -34.7543 -34.7543 -34.7536 -34.7536 -34.7525 -34.7525 -16.8146 -16.8146 -16.8127 -16.8127 -16.7859 -16.7859 -16.7838 -16.7838 -15.4409 -15.4409 -15.3996 -15.3996 -15.3942 -15.3942 -15.3463 -15.3463 -15.3417 -15.3417 -15.3186 -15.3186 -15.3056 -15.3056 -15.2697 -15.2697 2.6400 2.6400 3.0555 3.0555 3.3161 3.3161 3.3330 3.3330 4.1009 4.1009 4.1107 4.1107 4.9187 4.9187 5.9168 5.9168 5.9323 5.9323 6.0447 6.0447 7.0032 7.0032 7.0059 7.0059 7.3455 7.3455 7.3539 7.3539 7.3862 7.3862 7.4534 7.4534 7.5662 7.5662 7.5734 7.5734 8.0326 8.0326 8.5192 8.5192 8.5571 8.5571 8.5572 8.5572 8.7689 8.7689 8.9725 8.9725 8.9814 8.9814 9.7555 9.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2461 ev ! total energy = -1347.83083933 Ry Harris-Foulkes estimate = -1347.83083933 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -944.95992717 Ry hartree contribution = 469.31412100 Ry xc contribution = -211.87723007 Ry ewald contribution = -660.30714799 Ry smearing contrib. (-TS) = -0.00065510 Ry convergence has been achieved in 9 iterations Writing output data file YMg2.save init_run : 4.98s CPU 5.11s WALL ( 1 calls) electrons : 153.84s CPU 155.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 134.86s CPU 135.91s WALL ( 10 calls) sum_band : 17.97s CPU 18.39s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.10s WALL ( 10 calls) newd : 0.81s CPU 1.19s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 294 calls) cegterg : 131.72s CPU 132.69s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 140 calls) addusdens : 0.48s CPU 0.75s WALL ( 10 calls) Called by *egterg: h_psi : 83.25s CPU 84.09s WALL ( 722 calls) s_psi : 4.00s CPU 3.98s WALL ( 722 calls) g_psi : 0.06s CPU 0.10s WALL ( 568 calls) cdiaghg : 34.80s CPU 34.95s WALL ( 694 calls) cegterg:over : 5.04s CPU 5.09s WALL ( 568 calls) cegterg:upda : 3.79s CPU 3.77s WALL ( 568 calls) cegterg:last : 1.44s CPU 1.44s WALL ( 140 calls) cdiaghg:chol : 1.33s CPU 1.35s WALL ( 694 calls) cdiaghg:inve : 1.21s CPU 1.12s WALL ( 694 calls) cdiaghg:para : 2.21s CPU 2.43s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 75.54s CPU 76.33s WALL ( 722 calls) h_psi:vnl : 7.58s CPU 7.62s WALL ( 722 calls) add_vuspsi : 3.42s CPU 3.46s WALL ( 722 calls) General routines calbec : 5.60s CPU 5.58s WALL ( 862 calls) fft : 0.37s CPU 0.39s WALL ( 304 calls) ffts : 0.11s CPU 0.09s WALL ( 80 calls) fftw : 86.81s CPU 87.79s WALL ( 260492 calls) interpolate : 0.22s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 57.75s CPU 58.12s WALL ( 260876 calls) PWSCF : 2m47.47s CPU 2m54.77s WALL This run was terminated on: 7:12:17 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=