Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 34 10 1202 805 126 Max 45 35 11 1207 814 129 Sum 1597 1237 361 43325 29123 4567 bravais-lattice index = 14 lattice parameter (alat) = 9.8266 a.u. unit-cell volume = 689.0017 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.826575 celldm(2)= 1.000000 celldm(3)= 0.838462 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 0.838462 ) 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 1.192661 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1987768), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3975535), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5963303), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1987768), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3975535), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.5963303), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1987768), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 0.3975535), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 -0.5963303), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1987768), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3975535), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5963303), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1987768), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3975535), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5963303), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1987768), wk = 0.0555556 k( 23) = ( 0.1666667 0.4811252 0.3975535), wk = 0.0555556 k( 24) = ( 0.1666667 0.4811252 -0.5963303), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1987768), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3975535), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5963303), wk = 0.0092593 k( 29) = ( 0.0000000 0.1924501 -0.1987768), wk = 0.0277778 k( 30) = ( 0.0000000 0.1924501 -0.3975535), wk = 0.0277778 k( 31) = ( 0.0000000 0.3849002 -0.1987768), wk = 0.0277778 k( 32) = ( 0.0000000 0.3849002 -0.3975535), wk = 0.0277778 k( 33) = ( -0.1666667 0.4811252 -0.1987768), wk = 0.0555556 k( 34) = ( -0.1666667 0.4811252 -0.3975535), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0555556 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 30) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 31) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 32) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 33) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0555556 k( 34) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 43325 G-vectors FFT dimensions: ( 50, 50, 45) Smooth grid: 29123 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 212, 88) NL pseudopotentials 0.44 Mb ( 106, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.00 Mb ( 539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 212, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.73 Mb ( 272, 2, 88) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 73.99136, renormalised to 74.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.6 secs total energy = -709.01670993 Ry Harris-Foulkes estimate = -709.39706119 Ry estimated scf accuracy < 0.50233066 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.2 total cpu time spent up to now is 28.1 secs total energy = -708.86947809 Ry Harris-Foulkes estimate = -709.62858164 Ry estimated scf accuracy < 2.13506221 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.1 total cpu time spent up to now is 36.9 secs total energy = -709.24728091 Ry Harris-Foulkes estimate = -709.28929309 Ry estimated scf accuracy < 0.12197624 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.4 total cpu time spent up to now is 43.1 secs total energy = -709.26340681 Ry Harris-Foulkes estimate = -709.26465904 Ry estimated scf accuracy < 0.00420657 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 4.6 total cpu time spent up to now is 53.2 secs total energy = -709.26588788 Ry Harris-Foulkes estimate = -709.26600061 Ry estimated scf accuracy < 0.00038186 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -709.26591135 Ry Harris-Foulkes estimate = -709.26593027 Ry estimated scf accuracy < 0.00007398 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.1 total cpu time spent up to now is 65.9 secs total energy = -709.26592552 Ry Harris-Foulkes estimate = -709.26592652 Ry estimated scf accuracy < 0.00000260 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 4.3 total cpu time spent up to now is 75.6 secs total energy = -709.26592703 Ry Harris-Foulkes estimate = -709.26592756 Ry estimated scf accuracy < 0.00000267 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 1.4 total cpu time spent up to now is 80.7 secs total energy = -709.26592690 Ry Harris-Foulkes estimate = -709.26592714 Ry estimated scf accuracy < 0.00000079 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.5 total cpu time spent up to now is 88.2 secs total energy = -709.26592708 Ry Harris-Foulkes estimate = -709.26592709 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 3.1 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3653 PWs) bands (ev): -2.2718 -2.2718 -2.2696 -2.2696 -2.2553 -2.2553 -2.2545 -2.2545 -1.8192 -1.8192 -1.8169 -1.8169 -1.8122 -1.8122 -1.8082 -1.8082 -1.8079 -1.8079 -1.7708 -1.7708 2.4457 2.4457 6.0150 6.0150 8.8347 8.8347 8.9770 8.9770 9.0830 9.0830 9.0968 9.0968 9.1287 9.1287 9.3473 9.3473 9.3701 9.3701 9.8371 9.8371 9.8481 9.8481 10.1579 10.1579 10.1704 10.1704 10.4724 10.4724 10.7078 10.7078 10.7382 10.7382 11.0739 11.0739 11.1334 11.1334 11.1415 11.1415 11.1939 11.1939 11.2383 11.2383 12.1049 12.1049 12.1175 12.1175 12.1419 12.1419 12.2134 12.2134 12.3688 12.3688 12.4140 12.4140 12.4386 12.4386 12.4476 12.4476 12.7567 12.7567 13.0995 13.0995 13.1588 13.1588 13.2828 13.2828 13.7365 13.7365 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 0.9999 0.9999 0.0896 0.0896 0.0035 0.0035 0.0006 0.0006 0.0003 0.0003 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 0.1988 ( 3630 PWs) bands (ev): -2.2712 -2.2712 -2.2685 -2.2685 -2.2566 -2.2566 -2.2548 -2.2548 -1.8225 -1.8225 -1.8203 -1.8203 -1.8168 -1.8168 -1.8006 -1.8006 -1.7982 -1.7982 -1.7748 -1.7748 2.6640 2.6640 5.8481 5.8481 8.6296 8.6296 8.7074 8.7074 9.1631 9.1631 9.2080 9.2080 9.2189 9.2189 9.3443 9.3443 9.3611 9.3611 9.9063 9.9063 9.9157 9.9157 10.1727 10.1727 10.1825 10.1825 10.2429 10.2429 10.5410 10.5410 11.1355 11.1355 11.1445 11.1445 11.2831 11.2831 11.3214 11.3214 11.3349 11.3349 11.3576 11.3576 12.0667 12.0667 12.0871 12.0871 12.0989 12.0989 12.1079 12.1079 12.3922 12.3922 12.4102 12.4102 12.4275 12.4275 12.4446 12.4446 12.5516 12.5516 12.9275 12.9275 13.1800 13.1800 13.2752 13.2752 13.5415 13.5415 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 0.0173 0.0173 0.0047 0.0047 0.0013 0.0013 0.0004 0.0004 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 0.3976 ( 3654 PWs) bands (ev): -2.2692 -2.2692 -2.2656 -2.2656 -2.2603 -2.2603 -2.2570 -2.2570 -1.8277 -1.8277 -1.8264 -1.8264 -1.8100 -1.8100 -1.7917 -1.7917 -1.7894 -1.7894 -1.7856 -1.7856 3.2950 3.2950 5.2358 5.2358 8.0358 8.0358 8.2353 8.2353 9.3739 9.3739 9.3800 9.3800 9.4177 9.4177 9.4184 9.4184 9.7385 9.7385 10.0853 10.0853 10.0909 10.0909 10.1780 10.1780 10.2673 10.2673 10.2703 10.2703 10.4199 10.4199 11.1278 11.1278 11.1346 11.1346 11.5746 11.5746 11.6956 11.6956 11.7809 11.7809 11.7845 11.7845 11.9787 11.9787 11.9988 11.9988 12.0050 12.0050 12.0193 12.0193 12.3357 12.3357 12.3364 12.3364 12.4024 12.4024 12.4193 12.4193 12.4393 12.4393 12.5246 12.5246 13.1031 13.1031 13.1483 13.1483 13.2051 13.2051 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 0.5278 0.5278 0.5158 0.5158 0.0083 0.0083 0.0024 0.0024 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5963 ( 3678 PWs) bands (ev): -2.2653 -2.2653 -2.2653 -2.2653 -2.2611 -2.2611 -2.2611 -2.2611 -1.8289 -1.8289 -1.8289 -1.8289 -1.7988 -1.7988 -1.7988 -1.7988 -1.7872 -1.7872 -1.7872 -1.7872 4.2415 4.2415 4.2415 4.2415 7.9312 7.9312 7.9312 7.9312 9.4391 9.4391 9.4391 9.4391 9.4412 9.4412 9.4412 9.4412 10.1516 10.1516 10.1516 10.1516 10.2740 10.2740 10.2740 10.2740 10.2743 10.2743 10.2743 10.2743 10.8456 10.8456 10.8456 10.8456 11.4877 11.4877 11.4877 11.4877 11.5157 11.5157 11.5157 11.5157 11.9382 11.9382 11.9382 11.9382 11.9402 11.9402 11.9402 11.9402 12.0397 12.0397 12.0397 12.0397 12.4465 12.4465 12.4465 12.4465 12.4492 12.4492 12.4492 12.4492 13.0785 13.0785 13.0785 13.0785 13.2215 13.2215 13.2215 13.2215 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 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3625 PWs) bands (ev): -2.2693 -2.2693 -2.2670 -2.2670 -2.2542 -2.2542 -2.2531 -2.2531 -1.8191 -1.8191 -1.8136 -1.8136 -1.8116 -1.8116 -1.8058 -1.8058 -1.8018 -1.8018 -1.7714 -1.7714 2.6495 2.6495 5.9071 5.9071 8.2065 8.2065 8.5291 8.5291 8.8966 8.8966 9.0228 9.0228 9.3099 9.3099 9.7920 9.7920 9.8009 9.8009 9.8845 9.8845 9.9153 9.9153 9.9303 9.9303 10.1990 10.1990 10.4986 10.4986 10.6066 10.6066 10.7250 10.7250 11.0755 11.0755 11.1354 11.1354 11.1639 11.1639 11.1921 11.1921 11.2630 11.2630 11.9569 11.9569 12.0727 12.0727 12.1635 12.1635 12.2024 12.2024 12.3103 12.3103 12.3642 12.3642 12.4665 12.4665 12.5791 12.5791 12.8696 12.8696 12.9500 12.9500 13.0475 13.0475 13.0635 13.0635 13.1305 13.1305 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 0.8788 0.8788 0.1212 0.1212 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 0.1988 ( 3628 PWs) bands (ev): -2.2691 -2.2691 -2.2657 -2.2657 -2.2559 -2.2559 -2.2530 -2.2530 -1.8193 -1.8193 -1.8184 -1.8184 -1.8144 -1.8144 -1.7987 -1.7987 -1.7960 -1.7960 -1.7754 -1.7754 2.8652 2.8652 5.8141 5.8141 8.1527 8.1527 8.6474 8.6474 8.6674 8.6674 9.0483 9.0483 9.2193 9.2193 9.7377 9.7377 9.8357 9.8357 9.8593 9.8593 9.8827 9.8827 10.0074 10.0074 10.2630 10.2630 10.4157 10.4157 10.4728 10.4728 11.0698 11.0698 11.1060 11.1060 11.2118 11.2118 11.2520 11.2520 11.2903 11.2903 11.3649 11.3649 11.9342 11.9342 12.0248 12.0248 12.0964 12.0964 12.1429 12.1429 12.3593 12.3593 12.3938 12.3938 12.4192 12.4192 12.4533 12.4533 12.6374 12.6374 12.8779 12.8779 12.9634 12.9634 13.0421 13.0421 13.1430 13.1430 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 0.1646 0.1646 0.0154 0.0154 0.0024 0.0024 0.0002 0.0002 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 0.3976 ( 3642 PWs) bands (ev): -2.2675 -2.2675 -2.2624 -2.2624 -2.2595 -2.2595 -2.2544 -2.2544 -1.8234 -1.8234 -1.8226 -1.8226 -1.8090 -1.8090 -1.7907 -1.7907 -1.7894 -1.7894 -1.7852 -1.7852 3.4869 3.4869 5.3384 5.3384 7.8558 7.8558 8.2069 8.2069 8.9727 8.9727 9.0085 9.0085 9.4565 9.4565 9.6906 9.6906 9.7822 9.7822 10.0227 10.0227 10.0943 10.0943 10.1290 10.1290 10.3947 10.3947 10.4183 10.4183 10.4374 10.4374 10.9589 10.9589 10.9765 10.9765 11.3749 11.3749 11.3891 11.3891 11.6209 11.6209 11.6388 11.6388 11.8641 11.8641 11.9775 11.9775 12.0569 12.0569 12.1720 12.1720 12.2500 12.2500 12.3432 12.3432 12.4028 12.4028 12.4131 12.4131 12.5501 12.5501 12.5916 12.5916 12.8939 12.8939 13.0073 13.0073 13.1417 13.1417 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 0.9984 0.9984 0.3929 0.3929 0.0080 0.0080 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5963 ( 3652 PWs) bands (ev): -2.2640 -2.2640 -2.2640 -2.2640 -2.2580 -2.2580 -2.2580 -2.2580 -1.8245 -1.8245 -1.8245 -1.8245 -1.7986 -1.7986 -1.7986 -1.7986 -1.7865 -1.7865 -1.7865 -1.7865 4.4107 4.4107 4.4107 4.4107 7.8638 7.8638 7.8638 7.8638 9.2162 9.2162 9.2162 9.2162 9.3896 9.3896 9.3896 9.3896 10.1390 10.1390 10.1390 10.1390 10.2651 10.2651 10.2651 10.2651 10.3755 10.3755 10.3755 10.3755 10.7837 10.7837 10.7837 10.7837 11.1185 11.1185 11.1185 11.1185 11.2116 11.2116 11.2116 11.2116 11.9527 11.9527 11.9527 11.9527 12.0251 12.0251 12.0251 12.0251 12.2569 12.2569 12.2569 12.2569 12.3838 12.3838 12.3838 12.3838 12.3977 12.3977 12.3977 12.3977 12.9431 12.9431 12.9431 12.9431 13.0022 13.0022 13.0022 13.0022 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 0.9973 0.9973 0.9973 0.9973 0.0317 0.0317 0.0317 0.0317 0.0116 0.0116 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3614 PWs) bands (ev): -2.2664 -2.2664 -2.2592 -2.2592 -2.2535 -2.2535 -2.2501 -2.2501 -1.8176 -1.8176 -1.8108 -1.8108 -1.8050 -1.8050 -1.8014 -1.8014 -1.7922 -1.7922 -1.7730 -1.7730 3.2319 3.2319 5.3308 5.3308 7.5756 7.5756 8.0374 8.0374 9.0716 9.0716 9.0837 9.0837 9.5291 9.5291 9.6077 9.6077 9.7688 9.7688 9.8386 9.8386 10.1394 10.1394 10.1951 10.1951 10.2732 10.2732 10.3932 10.3932 10.4358 10.4358 10.9896 10.9896 11.0690 11.0690 11.1189 11.1189 11.1525 11.1525 11.2532 11.2532 11.4134 11.4134 11.7065 11.7065 11.8800 11.8800 12.1472 12.1472 12.1773 12.1773 12.2185 12.2185 12.2375 12.2375 12.2455 12.2455 12.4275 12.4275 12.5813 12.5813 12.6178 12.6178 12.9954 12.9954 13.0536 13.0536 13.8753 13.8753 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 0.9998 0.9998 0.9993 0.9993 0.9988 0.9988 0.0013 0.0013 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 0.1988 ( 3624 PWs) bands (ev): -2.2661 -2.2661 -2.2582 -2.2582 -2.2546 -2.2546 -2.2497 -2.2497 -1.8174 -1.8174 -1.8114 -1.8114 -1.8066 -1.8066 -1.7973 -1.7973 -1.7909 -1.7909 -1.7763 -1.7763 3.4376 3.4376 5.4214 5.4214 7.4998 7.4998 8.2082 8.2082 8.6489 8.6489 9.1666 9.1666 9.3961 9.3961 9.5456 9.5456 9.8153 9.8153 9.8603 9.8603 10.0635 10.0635 10.2380 10.2380 10.2895 10.2895 10.4759 10.4759 10.4957 10.4957 10.9303 10.9303 11.0755 11.0755 11.1654 11.1654 11.2124 11.2124 11.2274 11.2274 11.4578 11.4578 11.6820 11.6820 11.8554 11.8554 12.0326 12.0326 12.0726 12.0726 12.1306 12.1306 12.3396 12.3396 12.3759 12.3759 12.4133 12.4133 12.5739 12.5739 12.6182 12.6182 12.8117 12.8117 13.1123 13.1123 13.3169 13.3169 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 0.4577 0.4577 0.0552 0.0552 0.0037 0.0037 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 0.3976 ( 3633 PWs) bands (ev): -2.2648 -2.2648 -2.2585 -2.2585 -2.2545 -2.2545 -2.2498 -2.2498 -1.8172 -1.8172 -1.8128 -1.8128 -1.8051 -1.8051 -1.7913 -1.7913 -1.7905 -1.7905 -1.7823 -1.7823 4.0241 4.0241 5.4538 5.4538 7.2260 7.2260 8.0445 8.0445 8.6732 8.6732 8.9291 8.9291 9.3005 9.3005 9.6243 9.6243 9.7556 9.7556 9.9804 9.9804 10.1839 10.1839 10.2491 10.2491 10.2633 10.2633 10.5382 10.5382 10.6735 10.6735 10.8399 10.8399 10.8742 10.8742 11.0746 11.0746 11.1656 11.1656 11.3102 11.3102 11.5867 11.5867 11.7614 11.7614 11.8155 11.8155 11.9913 11.9913 12.0667 12.0667 12.0740 12.0740 12.2686 12.2686 12.3565 12.3565 12.4356 12.4356 12.5270 12.5270 12.6602 12.6602 12.7245 12.7245 12.8940 12.8940 13.1581 13.1581 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 0.9936 0.9936 0.1955 0.1955 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5963 ( 3642 PWs) bands (ev): -2.2619 -2.2619 -2.2619 -2.2619 -2.2517 -2.2517 -2.2517 -2.2517 -1.8156 -1.8156 -1.8156 -1.8156 -1.7981 -1.7981 -1.7981 -1.7981 -1.7857 -1.7857 -1.7857 -1.7857 4.8534 4.8534 4.8534 4.8534 7.4280 7.4280 7.4280 7.4280 9.0382 9.0382 9.0382 9.0382 9.2797 9.2797 9.2797 9.2797 9.9299 9.9299 9.9299 9.9299 10.2563 10.2563 10.2563 10.2563 10.5312 10.5312 10.5312 10.5312 10.6672 10.6672 10.6672 10.6672 10.8920 10.8920 10.8920 10.8920 11.1286 11.1286 11.1286 11.1286 11.8196 11.8196 11.8196 11.8196 11.8799 11.8799 11.8799 11.8799 12.1041 12.1041 12.1041 12.1041 12.2492 12.2492 12.2492 12.2492 12.4664 12.4664 12.4664 12.4664 12.7671 12.7671 12.7671 12.7671 12.9243 12.9243 12.9243 12.9243 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 0.9985 0.9985 0.9985 0.9985 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3616 PWs) bands (ev): -2.2649 -2.2649 -2.2549 -2.2549 -2.2515 -2.2515 -2.2508 -2.2508 -1.8165 -1.8165 -1.8099 -1.8099 -1.8003 -1.8003 -1.7993 -1.7993 -1.7887 -1.7887 -1.7738 -1.7738 3.8665 3.8665 4.6000 4.6000 7.4703 7.4703 7.8587 7.8587 9.0569 9.0569 9.3250 9.3250 9.3274 9.3274 9.6136 9.6136 9.7418 9.7418 9.9824 9.9824 10.0212 10.0212 10.2526 10.2526 10.3134 10.3134 10.3603 10.3603 10.5825 10.5825 11.0117 11.0117 11.1119 11.1119 11.1721 11.1721 11.1799 11.1799 11.3065 11.3065 11.5413 11.5413 11.5863 11.5863 11.7381 11.7381 11.8643 11.8643 12.1240 12.1240 12.1667 12.1667 12.1929 12.1929 12.2147 12.2147 12.3158 12.3158 12.3808 12.3808 12.5688 12.5688 12.9690 12.9690 13.0522 13.0522 13.9882 13.9882 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 0.9999 0.9999 0.8288 0.8288 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1988 ( 3634 PWs) bands (ev): -2.2647 -2.2647 -2.2556 -2.2556 -2.2511 -2.2511 -2.2500 -2.2500 -1.8167 -1.8167 -1.8076 -1.8076 -1.8012 -1.8012 -1.7973 -1.7973 -1.7905 -1.7905 -1.7759 -1.7759 4.0511 4.0511 4.7757 4.7757 7.4059 7.4059 8.0395 8.0395 8.6232 8.6232 9.1243 9.1243 9.4953 9.4953 9.5898 9.5898 9.7797 9.7797 9.8047 9.8047 10.0881 10.0881 10.2534 10.2534 10.3648 10.3648 10.4504 10.4504 10.5949 10.5949 10.8433 10.8433 11.1278 11.1278 11.1806 11.1806 11.2899 11.2899 11.3162 11.3162 11.5081 11.5081 11.5553 11.5553 11.5936 11.5936 11.8253 11.8253 12.0138 12.0138 12.0935 12.0935 12.3119 12.3119 12.3148 12.3148 12.3612 12.3612 12.4005 12.4005 12.5825 12.5825 12.7908 12.7908 13.1219 13.1219 13.8763 13.8763 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 0.8660 0.8660 0.8392 0.8392 0.1469 0.1469 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3976 ( 3622 PWs) bands (ev): -2.2633 -2.2633 -2.2578 -2.2578 -2.2496 -2.2496 -2.2487 -2.2487 -1.8150 -1.8150 -1.8067 -1.8067 -1.8008 -1.8008 -1.7938 -1.7938 -1.7919 -1.7919 -1.7804 -1.7804 4.5658 4.5658 5.1896 5.1896 7.0405 7.0405 7.7975 7.7975 8.5409 8.5409 8.9693 8.9693 9.3307 9.3307 9.5890 9.5890 9.7337 9.7337 9.8248 9.8248 10.1939 10.1939 10.2583 10.2583 10.4160 10.4160 10.5555 10.5555 10.6067 10.6067 10.7428 10.7428 10.9873 10.9873 11.0719 11.0719 11.2211 11.2211 11.2370 11.2370 11.5342 11.5342 11.5778 11.5778 11.7500 11.7500 11.8377 11.8377 11.9581 11.9581 11.9785 11.9785 12.2229 12.2229 12.3508 12.3508 12.4365 12.4365 12.5069 12.5069 12.5648 12.5648 12.7786 12.7786 12.9614 12.9614 13.1683 13.1683 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 0.9998 0.9998 0.2700 0.2700 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5963 ( 3648 PWs) bands (ev): -2.2609 -2.2609 -2.2609 -2.2609 -2.2486 -2.2486 -2.2486 -2.2486 -1.8112 -1.8112 -1.8112 -1.8112 -1.7974 -1.7974 -1.7974 -1.7974 -1.7859 -1.7859 -1.7859 -1.7859 5.1904 5.1904 5.1904 5.1904 7.0022 7.0022 7.0022 7.0022 9.1141 9.1141 9.1141 9.1141 9.2196 9.2196 9.2196 9.2196 9.7317 9.7317 9.7317 9.7317 10.2645 10.2645 10.2645 10.2645 10.5268 10.5268 10.5268 10.5268 10.6668 10.6668 10.6668 10.6668 10.9788 10.9788 10.9788 10.9788 11.0692 11.0692 11.0692 11.0692 11.7441 11.7441 11.7441 11.7441 11.7864 11.7864 11.7864 11.7864 11.9668 11.9668 11.9668 11.9668 12.1748 12.1748 12.1748 12.1748 12.4757 12.4757 12.4757 12.4757 12.7372 12.7372 12.7372 12.7372 12.9299 12.9299 12.9299 12.9299 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 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 ( 3625 PWs) bands (ev): -2.2666 -2.2666 -2.2619 -2.2619 -2.2534 -2.2534 -2.2509 -2.2509 -1.8181 -1.8181 -1.8114 -1.8114 -1.8064 -1.8064 -1.8034 -1.8034 -1.7939 -1.7939 -1.7728 -1.7728 3.0445 3.0445 5.5940 5.5940 7.4586 7.4586 8.2181 8.2181 9.0150 9.0150 9.3040 9.3040 9.4363 9.4363 9.6544 9.6544 9.6947 9.6947 9.8185 9.8185 10.1834 10.1834 10.1883 10.1883 10.2632 10.2632 10.2843 10.2843 10.4758 10.4758 10.9324 10.9324 11.0501 11.0501 11.1348 11.1348 11.1763 11.1763 11.2350 11.2350 11.3476 11.3476 11.7350 11.7350 11.9105 11.9105 12.1682 12.1682 12.1924 12.1924 12.2582 12.2582 12.3563 12.3563 12.3787 12.3787 12.4015 12.4015 12.5336 12.5336 12.8909 12.8909 12.9556 12.9556 13.0080 13.0080 13.5794 13.5794 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 0.9970 0.9970 0.1973 0.1973 0.0453 0.0453 0.0088 0.0088 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 0.1988 ( 3630 PWs) bands (ev): -2.2665 -2.2665 -2.2606 -2.2606 -2.2548 -2.2548 -2.2505 -2.2505 -1.8172 -1.8172 -1.8142 -1.8142 -1.8083 -1.8083 -1.7982 -1.7982 -1.7913 -1.7913 -1.7765 -1.7765 3.2540 3.2540 5.6238 5.6238 7.6264 7.6264 7.9805 7.9805 8.9569 8.9569 9.1627 9.1627 9.3424 9.3424 9.6343 9.6343 9.7382 9.7382 9.8190 9.8190 10.1131 10.1131 10.2137 10.2137 10.2421 10.2421 10.4067 10.4067 10.5146 10.5146 10.9991 10.9991 11.0968 11.0968 11.1516 11.1516 11.1829 11.1829 11.2354 11.2354 11.4064 11.4064 11.7012 11.7012 11.8849 11.8849 12.0901 12.0901 12.1848 12.1848 12.2041 12.2041 12.3555 12.3555 12.3723 12.3723 12.4239 12.4239 12.5556 12.5556 12.8203 12.8203 12.8488 12.8488 13.0026 13.0026 13.1768 13.1768 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 0.9999 0.9999 0.2069 0.2069 0.0708 0.0708 0.0017 0.0017 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 0.3976 ( 3638 PWs) bands (ev): -2.2652 -2.2652 -2.2586 -2.2586 -2.2569 -2.2569 -2.2510 -2.2510 -1.8182 -1.8182 -1.8154 -1.8154 -1.8067 -1.8067 -1.7921 -1.7921 -1.7884 -1.7884 -1.7838 -1.7838 3.8539 3.8539 5.4614 5.4614 7.5371 7.5371 7.9282 7.9282 8.5470 8.5470 9.0573 9.0573 9.5101 9.5101 9.5319 9.5319 9.7655 9.7655 10.0125 10.0125 10.1642 10.1642 10.2405 10.2405 10.3005 10.3005 10.5222 10.5222 10.5355 10.5355 10.9142 10.9142 10.9625 10.9625 11.0007 11.0007 11.2930 11.2930 11.3058 11.3058 11.5319 11.5319 11.7949 11.7949 11.8753 11.8753 12.0904 12.0904 12.1307 12.1307 12.1464 12.1464 12.2752 12.2752 12.3750 12.3750 12.4537 12.4537 12.5139 12.5139 12.6335 12.6335 12.7457 12.7457 12.9481 12.9481 13.0651 13.0651 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 0.9896 0.9896 0.0589 0.0589 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5963 ( 3636 PWs) bands (ev): -2.2633 -2.2633 -2.2609 -2.2609 -2.2548 -2.2548 -2.2523 -2.2523 -1.8186 -1.8186 -1.8166 -1.8166 -1.7986 -1.7986 -1.7983 -1.7983 -1.7868 -1.7868 -1.7849 -1.7849 4.7204 4.7204 4.7205 4.7205 7.6360 7.6360 7.6376 7.6376 8.8900 8.8900 8.8926 8.8926 9.3421 9.3421 9.3443 9.3443 10.1458 10.1458 10.1476 10.1476 10.2492 10.2492 10.2549 10.2549 10.3948 10.3948 10.3979 10.3979 10.6970 10.6970 10.7153 10.7153 10.8842 10.8842 10.9078 10.9078 11.1632 11.1632 11.1725 11.1725 11.7456 11.7456 11.7664 11.7664 11.9462 11.9462 11.9871 11.9871 12.2462 12.2462 12.2708 12.2708 12.2929 12.2929 12.3361 12.3361 12.4156 12.4156 12.4246 12.4246 12.8284 12.8284 12.8363 12.8363 12.9568 12.9568 12.9700 12.9700 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 0.9988 0.9988 0.9925 0.9925 0.9630 0.9630 0.5214 0.5214 0.0031 0.0031 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3634 PWs) bands (ev): -2.2637 -2.2637 -2.2564 -2.2564 -2.2524 -2.2524 -2.2497 -2.2497 -1.8163 -1.8163 -1.8101 -1.8101 -1.8024 -1.8024 -1.7977 -1.7977 -1.7874 -1.7874 -1.7751 -1.7751 3.7496 3.7496 4.8853 4.8853 6.8163 6.8163 8.3522 8.3522 9.1486 9.1486 9.2263 9.2263 9.4657 9.4657 9.5605 9.5605 9.6451 9.6451 9.9226 9.9226 10.0409 10.0409 10.3166 10.3166 10.3305 10.3305 10.4077 10.4077 10.5559 10.5559 11.0055 11.0055 11.0490 11.0490 11.0824 11.0824 11.2159 11.2159 11.3399 11.3399 11.5074 11.5074 11.5834 11.5834 11.6814 11.6814 11.9517 11.9517 12.1380 12.1380 12.2123 12.2123 12.2292 12.2292 12.3005 12.3005 12.3418 12.3418 12.4650 12.4650 12.5080 12.5080 12.8924 12.8924 12.9604 12.9604 14.4344 14.4344 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 0.9999 0.9999 0.9996 0.9996 0.9371 0.9371 0.4163 0.4163 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1988 ( 3634 PWs) bands (ev): -2.2637 -2.2637 -2.2563 -2.2563 -2.2523 -2.2523 -2.2491 -2.2491 -1.8156 -1.8156 -1.8091 -1.8091 -1.8010 -1.8010 -1.7978 -1.7978 -1.7882 -1.7882 -1.7774 -1.7774 3.9420 3.9420 5.0301 5.0301 6.9910 6.9910 8.1170 8.1170 8.7422 8.7422 9.3002 9.3002 9.4654 9.4654 9.6256 9.6256 9.6569 9.6569 9.7488 9.7488 10.1044 10.1044 10.3020 10.3020 10.3991 10.3991 10.4776 10.4776 10.5756 10.5756 10.8636 10.8636 11.0868 11.0868 11.1453 11.1453 11.2091 11.2091 11.3658 11.3658 11.4737 11.4737 11.5238 11.5238 11.5795 11.5795 11.8940 11.8940 12.0953 12.0953 12.1450 12.1450 12.3167 12.3167 12.3605 12.3605 12.3878 12.3878 12.4768 12.4768 12.5384 12.5384 12.7770 12.7770 12.9542 12.9542 13.7835 13.7835 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 0.8190 0.8190 0.1533 0.1533 0.0237 0.0237 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 0.3976 ( 3625 PWs) bands (ev): -2.2630 -2.2630 -2.2570 -2.2570 -2.2516 -2.2516 -2.2477 -2.2477 -1.8137 -1.8137 -1.8068 -1.8068 -1.8015 -1.8015 -1.7954 -1.7954 -1.7899 -1.7899 -1.7815 -1.7815 4.4802 4.4802 5.3317 5.3317 7.1828 7.1828 7.7103 7.7103 8.0886 8.0886 9.1720 9.1720 9.4342 9.4342 9.5875 9.5875 9.6432 9.6432 9.9432 9.9432 10.2007 10.2007 10.2691 10.2691 10.3860 10.3860 10.5343 10.5343 10.5919 10.5919 10.8245 10.8245 10.8842 10.8842 11.0719 11.0719 11.2219 11.2219 11.2707 11.2707 11.4562 11.4562 11.5997 11.5997 11.7310 11.7310 11.9252 11.9252 12.0025 12.0025 12.1374 12.1374 12.1713 12.1713 12.3575 12.3575 12.4466 12.4466 12.5097 12.5097 12.5673 12.5673 12.7081 12.7081 12.9571 12.9571 13.0919 13.0919 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 0.1836 0.1836 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5963 ( 3622 PWs) bands (ev): -2.2621 -2.2621 -2.2581 -2.2581 -2.2512 -2.2512 -2.2472 -2.2472 -1.8120 -1.8120 -1.8075 -1.8075 -1.7986 -1.7986 -1.7977 -1.7977 -1.7892 -1.7892 -1.7835 -1.7835 5.1621 5.1621 5.1622 5.1622 7.1897 7.1897 7.1923 7.1923 8.5396 8.5396 8.5451 8.5451 9.4676 9.4676 9.4740 9.4740 9.9528 9.9528 9.9608 9.9608 10.2721 10.2721 10.2794 10.2794 10.4233 10.4233 10.4370 10.4370 10.5704 10.5704 10.5794 10.5794 11.0205 11.0205 11.0436 11.0436 11.1322 11.1322 11.1344 11.1344 11.6478 11.6478 11.6765 11.6765 11.7907 11.7907 11.8068 11.8068 12.0069 12.0069 12.0315 12.0315 12.3034 12.3034 12.3259 12.3259 12.4548 12.4548 12.4644 12.4644 12.7381 12.7381 12.7415 12.7415 12.9133 12.9133 12.9150 12.9150 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 0.9231 0.9231 0.6969 0.6969 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3624 PWs) bands (ev): -2.2607 -2.2607 -2.2564 -2.2564 -2.2524 -2.2524 -2.2489 -2.2489 -1.8152 -1.8152 -1.8095 -1.8095 -1.8034 -1.8034 -1.7930 -1.7930 -1.7839 -1.7839 -1.7782 -1.7782 4.3974 4.3974 4.3974 4.3974 6.2770 6.2770 8.8745 8.8745 8.8822 8.8822 9.3803 9.3803 9.3822 9.3822 9.3996 9.3996 9.7391 9.7391 9.7562 9.7562 10.2168 10.2168 10.2246 10.2246 10.3614 10.3614 10.5901 10.5901 10.6336 10.6336 10.9250 10.9250 11.0268 11.0268 11.0366 11.0366 11.2304 11.2304 11.3406 11.3406 11.3425 11.3425 11.6800 11.6800 11.7166 11.7166 11.9730 11.9730 12.1949 12.1949 12.1965 12.1965 12.2038 12.2038 12.2753 12.2753 12.3616 12.3616 12.3671 12.3671 12.5638 12.5638 12.5811 12.5811 12.9402 12.9402 15.3847 15.3851 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 0.9999 0.9999 0.9896 0.9896 0.1430 0.1430 0.1001 0.1001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1988 ( 3618 PWs) bands (ev): -2.2613 -2.2613 -2.2561 -2.2561 -2.2513 -2.2513 -2.2485 -2.2485 -1.8139 -1.8139 -1.8076 -1.8076 -1.8024 -1.8024 -1.7931 -1.7931 -1.7871 -1.7871 -1.7793 -1.7793 4.5657 4.5657 4.5658 4.5658 6.5097 6.5097 8.4898 8.4898 8.4978 8.4978 9.3462 9.3462 9.5086 9.5086 9.5109 9.5109 9.6763 9.6763 9.7302 9.7302 10.2167 10.2167 10.2228 10.2228 10.4848 10.4848 10.5709 10.5709 10.6000 10.6000 10.9100 10.9100 11.0405 11.0405 11.0925 11.0925 11.2277 11.2277 11.2644 11.2644 11.2700 11.2700 11.6211 11.6211 11.6264 11.6264 11.9330 11.9330 12.0598 12.0598 12.2545 12.2545 12.2625 12.2625 12.3323 12.3323 12.3681 12.3681 12.3808 12.3808 12.6505 12.6505 12.6613 12.6613 12.7578 12.7578 14.3963 14.3970 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 0.9977 0.9977 0.9959 0.9959 0.5899 0.5899 0.0938 0.0938 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3976 ( 3639 PWs) bands (ev): -2.2619 -2.2619 -2.2557 -2.2557 -2.2515 -2.2515 -2.2464 -2.2464 -1.8110 -1.8110 -1.8033 -1.8033 -1.8005 -1.8005 -1.7941 -1.7941 -1.7937 -1.7937 -1.7815 -1.7815 5.0070 5.0070 5.0073 5.0073 7.1673 7.1673 7.6836 7.6836 7.6898 7.6898 8.9701 8.9701 9.5684 9.5684 9.6903 9.6903 9.7835 9.7835 9.7901 9.7901 10.2227 10.2227 10.2265 10.2265 10.4413 10.4413 10.4591 10.4591 10.7874 10.7874 10.7894 10.7894 10.8518 10.8518 10.8992 10.8992 11.2050 11.2050 11.3640 11.3640 11.4139 11.4139 11.6894 11.6894 11.7253 11.7253 11.8599 11.8599 11.8973 11.8973 12.1393 12.1393 12.2936 12.2936 12.2946 12.2946 12.4091 12.4091 12.4258 12.4258 12.5645 12.5645 12.7918 12.7918 12.7978 12.7978 13.2218 13.2218 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 0.9612 0.9612 0.9582 0.9582 0.0051 0.0051 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5963 ( 3618 PWs) bands (ev): -2.2618 -2.2618 -2.2554 -2.2554 -2.2518 -2.2518 -2.2452 -2.2452 -1.8091 -1.8091 -1.8001 -1.8001 -1.7999 -1.7999 -1.7967 -1.7967 -1.7953 -1.7953 -1.7824 -1.7824 5.3448 5.3448 5.3450 5.3450 7.1770 7.1770 7.1826 7.1826 8.0966 8.0966 8.1058 8.1058 9.6099 9.6099 9.6213 9.6213 9.9922 9.9922 10.0031 10.0031 10.2900 10.2900 10.3053 10.3053 10.3073 10.3073 10.3216 10.3216 10.5581 10.5581 10.5619 10.5619 10.9437 10.9437 10.9665 10.9665 11.4356 11.4356 11.4366 11.4366 11.4592 11.4592 11.4662 11.4662 11.8232 11.8232 11.8263 11.8263 11.9260 11.9260 11.9404 11.9404 12.3974 12.3974 12.4087 12.4087 12.4259 12.4259 12.4336 12.4336 12.6782 12.6782 12.6889 12.6889 12.9073 12.9073 12.9093 12.9093 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 0.0119 0.0119 0.0052 0.0052 0.0015 0.0015 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1988 ( 3628 PWs) bands (ev): -2.2691 -2.2691 -2.2657 -2.2657 -2.2559 -2.2559 -2.2530 -2.2530 -1.8193 -1.8193 -1.8184 -1.8184 -1.8144 -1.8144 -1.7987 -1.7987 -1.7960 -1.7960 -1.7754 -1.7754 2.8652 2.8652 5.8141 5.8141 8.1527 8.1527 8.6474 8.6474 8.6674 8.6674 9.0483 9.0483 9.2193 9.2193 9.7377 9.7377 9.8357 9.8357 9.8593 9.8593 9.8827 9.8827 10.0074 10.0074 10.2630 10.2630 10.4157 10.4157 10.4728 10.4728 11.0698 11.0698 11.1060 11.1060 11.2118 11.2118 11.2520 11.2520 11.2903 11.2903 11.3649 11.3649 11.9342 11.9342 12.0248 12.0248 12.0964 12.0964 12.1429 12.1429 12.3593 12.3593 12.3938 12.3938 12.4192 12.4192 12.4533 12.4533 12.6374 12.6374 12.8779 12.8779 12.9634 12.9634 13.0421 13.0421 13.1430 13.1430 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 0.1646 0.1646 0.0154 0.0154 0.0024 0.0024 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3976 ( 3642 PWs) bands (ev): -2.2675 -2.2675 -2.2624 -2.2624 -2.2595 -2.2595 -2.2544 -2.2544 -1.8234 -1.8234 -1.8226 -1.8226 -1.8090 -1.8090 -1.7907 -1.7907 -1.7894 -1.7894 -1.7852 -1.7852 3.4869 3.4869 5.3384 5.3384 7.8558 7.8558 8.2069 8.2069 8.9727 8.9727 9.0085 9.0085 9.4565 9.4565 9.6906 9.6906 9.7822 9.7822 10.0227 10.0227 10.0943 10.0943 10.1290 10.1290 10.3947 10.3947 10.4183 10.4183 10.4374 10.4374 10.9589 10.9589 10.9765 10.9765 11.3749 11.3749 11.3891 11.3891 11.6209 11.6209 11.6388 11.6388 11.8641 11.8641 11.9775 11.9775 12.0569 12.0569 12.1720 12.1720 12.2500 12.2500 12.3432 12.3432 12.4028 12.4028 12.4131 12.4131 12.5501 12.5501 12.5916 12.5916 12.8939 12.8939 13.0073 13.0073 13.1417 13.1417 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 0.9984 0.9984 0.3929 0.3929 0.0080 0.0080 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1988 ( 3624 PWs) bands (ev): -2.2661 -2.2661 -2.2582 -2.2582 -2.2546 -2.2546 -2.2497 -2.2497 -1.8174 -1.8174 -1.8114 -1.8114 -1.8066 -1.8066 -1.7973 -1.7973 -1.7909 -1.7909 -1.7763 -1.7763 3.4376 3.4376 5.4214 5.4214 7.4998 7.4998 8.2082 8.2082 8.6489 8.6489 9.1666 9.1666 9.3961 9.3961 9.5456 9.5456 9.8153 9.8153 9.8603 9.8603 10.0635 10.0635 10.2380 10.2380 10.2895 10.2895 10.4759 10.4759 10.4957 10.4957 10.9303 10.9303 11.0755 11.0755 11.1654 11.1654 11.2124 11.2124 11.2274 11.2274 11.4578 11.4578 11.6820 11.6820 11.8554 11.8554 12.0326 12.0326 12.0726 12.0726 12.1306 12.1306 12.3396 12.3396 12.3759 12.3759 12.4133 12.4133 12.5739 12.5739 12.6182 12.6182 12.8117 12.8117 13.1123 13.1123 13.3169 13.3169 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 0.4577 0.4577 0.0552 0.0552 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3976 ( 3633 PWs) bands (ev): -2.2648 -2.2648 -2.2585 -2.2585 -2.2545 -2.2545 -2.2498 -2.2498 -1.8172 -1.8172 -1.8128 -1.8128 -1.8051 -1.8051 -1.7913 -1.7913 -1.7905 -1.7905 -1.7823 -1.7823 4.0241 4.0241 5.4538 5.4538 7.2260 7.2260 8.0445 8.0445 8.6732 8.6732 8.9291 8.9291 9.3005 9.3005 9.6243 9.6243 9.7556 9.7556 9.9804 9.9804 10.1839 10.1839 10.2491 10.2491 10.2633 10.2633 10.5382 10.5382 10.6735 10.6735 10.8399 10.8399 10.8742 10.8742 11.0746 11.0746 11.1656 11.1656 11.3102 11.3102 11.5867 11.5867 11.7614 11.7614 11.8155 11.8155 11.9913 11.9913 12.0667 12.0667 12.0740 12.0740 12.2686 12.2686 12.3565 12.3565 12.4356 12.4356 12.5270 12.5270 12.6602 12.6602 12.7245 12.7245 12.8940 12.8940 13.1581 13.1581 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 0.9936 0.9936 0.1955 0.1955 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1988 ( 3634 PWs) bands (ev): -2.2637 -2.2637 -2.2563 -2.2563 -2.2523 -2.2523 -2.2491 -2.2491 -1.8156 -1.8156 -1.8091 -1.8091 -1.8010 -1.8010 -1.7978 -1.7978 -1.7882 -1.7882 -1.7774 -1.7774 3.9420 3.9420 5.0301 5.0301 6.9910 6.9910 8.1170 8.1170 8.7422 8.7422 9.3002 9.3002 9.4654 9.4654 9.6256 9.6256 9.6569 9.6569 9.7488 9.7488 10.1044 10.1044 10.3020 10.3020 10.3991 10.3991 10.4776 10.4776 10.5756 10.5756 10.8636 10.8636 11.0868 11.0868 11.1453 11.1453 11.2091 11.2091 11.3658 11.3658 11.4737 11.4737 11.5238 11.5238 11.5795 11.5795 11.8940 11.8940 12.0953 12.0953 12.1450 12.1450 12.3167 12.3167 12.3605 12.3605 12.3878 12.3878 12.4768 12.4768 12.5384 12.5384 12.7770 12.7770 12.9542 12.9542 13.7835 13.7835 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 0.8190 0.8190 0.1533 0.1533 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3976 ( 3625 PWs) bands (ev): -2.2630 -2.2630 -2.2570 -2.2570 -2.2516 -2.2516 -2.2477 -2.2477 -1.8137 -1.8137 -1.8068 -1.8068 -1.8015 -1.8015 -1.7954 -1.7954 -1.7899 -1.7899 -1.7815 -1.7815 4.4802 4.4802 5.3317 5.3317 7.1828 7.1828 7.7103 7.7103 8.0886 8.0886 9.1720 9.1720 9.4342 9.4342 9.5875 9.5875 9.6432 9.6432 9.9432 9.9432 10.2007 10.2007 10.2691 10.2691 10.3860 10.3860 10.5343 10.5343 10.5919 10.5919 10.8245 10.8245 10.8842 10.8842 11.0719 11.0719 11.2219 11.2219 11.2707 11.2707 11.4562 11.4562 11.5997 11.5997 11.7310 11.7310 11.9252 11.9252 12.0025 12.0025 12.1374 12.1374 12.1713 12.1713 12.3575 12.3575 12.4466 12.4466 12.5097 12.5097 12.5673 12.5673 12.7081 12.7081 12.9571 12.9571 13.0919 13.0919 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 0.1836 0.1836 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3372 ev ! total energy = -709.26592708 Ry Harris-Foulkes estimate = -709.26592708 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.61677730 Ry hartree contribution = 168.11008470 Ry xc contribution = -271.34903181 Ry ewald contribution = -459.40885156 Ry smearing contrib. (-TS) = -0.00135111 Ry convergence has been achieved in 11 iterations Writing output data file GaFe3.save init_run : 3.04s CPU 3.11s WALL ( 1 calls) electrons : 88.61s CPU 90.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 76.42s CPU 77.65s WALL ( 12 calls) sum_band : 11.01s CPU 11.16s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.04s WALL ( 12 calls) newd : 1.19s CPU 1.19s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 850 calls) cegterg : 73.02s CPU 74.00s WALL ( 408 calls) Called by sum_band: sum_band:bec : 3.67s CPU 3.69s WALL ( 408 calls) addusdens : 0.40s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 37.66s CPU 38.27s WALL ( 1765 calls) s_psi : 7.96s CPU 7.89s WALL ( 1765 calls) g_psi : 0.10s CPU 0.08s WALL ( 1323 calls) cdiaghg : 23.03s CPU 23.23s WALL ( 1697 calls) cegterg:over : 2.52s CPU 2.68s WALL ( 1323 calls) cegterg:upda : 1.88s CPU 1.90s WALL ( 1323 calls) cegterg:last : 0.68s CPU 0.69s WALL ( 409 calls) cdiaghg:chol : 1.52s CPU 1.38s WALL ( 1697 calls) cdiaghg:inve : 0.96s CPU 0.95s WALL ( 1697 calls) cdiaghg:para : 1.68s CPU 1.77s WALL ( 3394 calls) Called by h_psi: h_psi:vloc : 26.44s CPU 26.95s WALL ( 1765 calls) h_psi:vnl : 11.12s CPU 11.19s WALL ( 1765 calls) add_vuspsi : 6.26s CPU 6.33s WALL ( 1765 calls) General routines calbec : 6.54s CPU 6.58s WALL ( 2173 calls) fft : 0.07s CPU 0.09s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 29.03s CPU 29.58s WALL ( 481040 calls) interpolate : 0.02s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 12.32s CPU 12.21s WALL ( 481502 calls) PWSCF : 1m35.67s CPU 1m38.86s WALL This run was terminated on: 18:14: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=