Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:20 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 62 44 12 1944 1159 177 Max 63 45 13 1948 1183 180 Sum 2233 1597 451 70049 42087 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.0819 a.u. unit-cell volume = 724.6266 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.081916 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 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 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42087 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 308, 106) NL pseudopotentials 0.48 Mb ( 154, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1945) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 308, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.66 Mb ( 204, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.98968, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 4.9 total cpu time spent up to now is 31.4 secs total energy = -1051.34466174 Ry Harris-Foulkes estimate = -1051.43528132 Ry estimated scf accuracy < 0.13858803 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.5 total cpu time spent up to now is 45.8 secs total energy = -1051.34152306 Ry Harris-Foulkes estimate = -1051.47486170 Ry estimated scf accuracy < 0.31684641 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.1 total cpu time spent up to now is 57.3 secs total energy = -1051.40266819 Ry Harris-Foulkes estimate = -1051.40370560 Ry estimated scf accuracy < 0.00400238 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 5.6 total cpu time spent up to now is 71.0 secs total energy = -1051.40388613 Ry Harris-Foulkes estimate = -1051.40388894 Ry estimated scf accuracy < 0.00006783 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.3 secs total energy = -1051.40382163 Ry Harris-Foulkes estimate = -1051.40402209 Ry estimated scf accuracy < 0.00114566 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 3.8 total cpu time spent up to now is 95.3 secs total energy = -1051.40392203 Ry Harris-Foulkes estimate = -1051.40392381 Ry estimated scf accuracy < 0.00000793 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 2.8 total cpu time spent up to now is 104.8 secs total energy = -1051.40392340 Ry Harris-Foulkes estimate = -1051.40392333 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.2 secs total energy = -1051.40392349 Ry Harris-Foulkes estimate = -1051.40392350 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 2.2 total cpu time spent up to now is 126.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -74.5670 -74.5670 -74.5101 -74.5101 -74.5101 -74.5101 -74.5101 -74.5101 -41.4226 -41.4226 -41.4113 -41.4113 -41.4113 -41.4113 -41.2610 -41.2610 -28.3417 -28.3417 -28.1219 -28.1219 -27.9803 -27.9803 -27.9803 -27.9803 -27.6147 -27.6147 -27.6147 -27.6147 -27.5835 -27.5835 -27.5835 -27.5835 -22.6469 -22.6469 -22.5540 -22.5540 -4.0683 -4.0683 -3.8439 -3.8439 -3.7026 -3.7026 -3.7026 -3.7026 -3.4655 -3.4655 -3.4655 -3.4655 8.4551 8.4551 11.2837 11.2837 11.5271 11.5271 11.5986 11.5986 11.5986 11.5986 12.9138 12.9138 12.9138 12.9138 13.2101 13.2101 13.2101 13.2101 13.7114 13.7114 16.2955 16.2955 16.2955 16.2955 16.5710 16.5710 16.5710 16.5710 16.7334 16.7334 17.1781 17.1781 17.2314 17.2314 17.2314 17.2314 17.7230 17.7230 17.7230 17.7230 18.0613 18.0613 18.2758 18.2758 18.4947 18.4947 18.4947 18.4947 19.3900 19.3900 19.6809 19.6809 19.6809 19.6809 21.2023 21.2023 21.4673 21.4673 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 0.6315 0.6315 0.0330 0.0330 0.0330 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5258 PWs) bands (ev): -74.5643 -74.5643 -74.5129 -74.5129 -74.5101 -74.5101 -74.5101 -74.5101 -41.4205 -41.4205 -41.4114 -41.4114 -41.4057 -41.4057 -41.2686 -41.2686 -28.3207 -28.3207 -28.1122 -28.1122 -27.9808 -27.9808 -27.9588 -27.9588 -27.6338 -27.6338 -27.6311 -27.6311 -27.6003 -27.6003 -27.5901 -27.5901 -22.6416 -22.6416 -22.5586 -22.5586 -4.0609 -4.0609 -3.8750 -3.8750 -3.7076 -3.7076 -3.6685 -3.6685 -3.4796 -3.4796 -3.4596 -3.4596 8.7258 8.7258 11.4982 11.4982 11.6472 11.6472 11.7311 11.7311 11.7636 11.7636 12.9912 12.9912 13.0220 13.0220 13.1941 13.1941 13.3244 13.3244 13.7797 13.7797 15.8437 15.8437 16.0114 16.0114 16.2858 16.2858 16.3058 16.3058 16.4808 16.4808 16.7285 16.7285 16.9428 16.9428 16.9676 16.9676 17.1710 17.1710 17.6293 17.6293 17.8126 17.8126 18.2955 18.2955 18.4892 18.4892 18.8792 18.8792 19.5493 19.5493 19.8749 19.8749 20.0658 20.0658 21.1142 21.1142 21.3095 21.3095 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 0.7428 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5273 PWs) bands (ev): -74.5575 -74.5575 -74.5198 -74.5198 -74.5101 -74.5101 -74.5101 -74.5101 -41.4188 -41.4188 -41.4113 -41.4113 -41.3881 -41.3881 -41.2870 -41.2870 -28.2800 -28.2800 -28.0759 -28.0759 -27.9829 -27.9829 -27.9029 -27.9029 -27.7139 -27.7139 -27.6856 -27.6856 -27.6060 -27.6060 -27.5943 -27.5943 -22.6293 -22.6293 -22.5698 -22.5698 -4.0441 -4.0441 -3.9279 -3.9279 -3.7168 -3.7168 -3.6110 -3.6110 -3.5076 -3.5076 -3.4487 -3.4487 9.3682 9.3682 11.8923 11.8923 12.0454 12.0454 12.1081 12.1081 12.1589 12.1589 13.0060 13.0060 13.3173 13.3173 13.3713 13.3713 13.7530 13.7530 14.0927 14.0927 14.7926 14.7926 15.1389 15.1389 15.2242 15.2242 15.3486 15.3486 15.6938 15.6938 15.8704 15.8704 16.5513 16.5513 16.5650 16.5650 17.0506 17.0506 17.1620 17.1620 17.4997 17.4997 18.6323 18.6323 19.0474 19.0474 19.4506 19.4506 19.5983 19.5983 20.2997 20.2997 20.3772 20.3772 20.8688 20.8688 21.2000 21.2000 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 0.8482 0.8482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 5252 PWs) bands (ev): -74.5528 -74.5528 -74.5244 -74.5244 -74.5101 -74.5101 -74.5101 -74.5101 -41.4184 -41.4184 -41.4112 -41.4112 -41.3756 -41.3756 -41.2993 -41.2993 -28.2620 -28.2620 -28.0377 -28.0377 -27.9872 -27.9872 -27.8580 -27.8580 -27.7702 -27.7702 -27.7311 -27.7311 -27.6068 -27.6068 -27.5951 -27.5951 -22.6210 -22.6210 -22.5775 -22.5775 -4.0320 -4.0320 -3.9563 -3.9563 -3.7210 -3.7210 -3.5799 -3.5799 -3.5252 -3.5252 -3.4436 -3.4436 9.7581 9.7581 12.2104 12.2104 12.2717 12.2717 12.4208 12.4208 12.6361 12.6361 12.7439 12.7439 13.6486 13.6486 13.7976 13.7976 13.9765 13.9765 14.1249 14.1249 14.2678 14.2678 14.5059 14.5059 14.6738 14.6738 14.8276 14.8276 14.8571 14.8571 15.3419 15.3419 16.4432 16.4432 16.5240 16.5240 16.8493 16.8493 17.1624 17.1624 17.4039 17.4039 18.8462 18.8462 19.3168 19.3168 19.5670 19.5670 19.7015 19.7015 20.3521 20.3521 20.3930 20.3930 20.8710 20.8710 21.2807 21.2807 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 0.8450 0.8450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0680 ( 5258 PWs) bands (ev): -74.5643 -74.5643 -74.5129 -74.5129 -74.5101 -74.5101 -74.5101 -74.5101 -41.4205 -41.4205 -41.4114 -41.4114 -41.4057 -41.4057 -41.2686 -41.2686 -28.3207 -28.3207 -28.1122 -28.1122 -27.9808 -27.9808 -27.9588 -27.9588 -27.6338 -27.6338 -27.6311 -27.6311 -27.6003 -27.6003 -27.5901 -27.5901 -22.6416 -22.6416 -22.5586 -22.5586 -4.0609 -4.0609 -3.8750 -3.8750 -3.7076 -3.7076 -3.6685 -3.6685 -3.4796 -3.4796 -3.4596 -3.4596 8.7258 8.7258 11.4982 11.4982 11.6472 11.6472 11.7311 11.7311 11.7636 11.7636 12.9912 12.9912 13.0220 13.0220 13.1941 13.1941 13.3244 13.3244 13.7797 13.7797 15.8437 15.8437 16.0114 16.0114 16.2858 16.2858 16.3058 16.3058 16.4808 16.4808 16.7285 16.7285 16.9428 16.9428 16.9676 16.9676 17.1710 17.1710 17.6293 17.6293 17.8126 17.8126 18.2955 18.2955 18.4892 18.4892 18.8792 18.8792 19.5493 19.5493 19.8749 19.8749 20.0658 20.0658 21.1142 21.1142 21.3095 21.3095 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 0.7428 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1361 ( 5269 PWs) bands (ev): -74.5633 -74.5633 -74.5140 -74.5140 -74.5101 -74.5101 -74.5101 -74.5101 -41.4198 -41.4198 -41.4117 -41.4117 -41.4032 -41.4032 -41.2714 -41.2714 -28.3120 -28.3120 -28.1128 -28.1128 -27.9656 -27.9656 -27.9650 -27.9650 -27.6434 -27.6434 -27.6196 -27.6196 -27.6135 -27.6135 -27.5982 -27.5982 -22.6398 -22.6398 -22.5602 -22.5602 -4.0585 -4.0585 -3.8840 -3.8840 -3.6944 -3.6944 -3.6752 -3.6752 -3.4756 -3.4756 -3.4644 -3.4644 8.8233 8.8233 11.5783 11.5783 11.5977 11.5977 11.8216 11.8216 11.8616 11.8616 12.9601 12.9601 13.1006 13.1006 13.2170 13.2170 13.3504 13.3504 13.8055 13.8055 15.7449 15.7449 15.9106 15.9106 16.1780 16.1780 16.2220 16.2220 16.4241 16.4241 16.6445 16.6445 16.7859 16.7859 16.9506 16.9506 17.2132 17.2132 17.5941 17.5941 17.6225 17.6225 18.0375 18.0375 18.4000 18.4000 18.8038 18.8038 19.8086 19.8086 20.0513 20.0513 20.1262 20.1262 21.1030 21.1030 21.2510 21.2510 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 0.1151 0.1151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3402 ( 5255 PWs) bands (ev): -74.5575 -74.5575 -74.5198 -74.5198 -74.5101 -74.5101 -74.5101 -74.5101 -41.4182 -41.4182 -41.4117 -41.4117 -41.3882 -41.3882 -41.2869 -41.2869 -28.2734 -28.2734 -28.0944 -28.0944 -27.9687 -27.9687 -27.9135 -27.9135 -27.7079 -27.7079 -27.6559 -27.6559 -27.6217 -27.6217 -27.6056 -27.6056 -22.6295 -22.6295 -22.5696 -22.5696 -4.0453 -4.0453 -3.9254 -3.9254 -3.7051 -3.7051 -3.6303 -3.6303 -3.4971 -3.4971 -3.4528 -3.4528 9.3826 9.3826 11.7184 11.7184 12.0265 12.0265 12.1680 12.1680 12.2207 12.2207 13.0560 13.0560 13.1619 13.1619 13.4092 13.4092 13.6713 13.6713 14.0669 14.0669 14.8973 14.8973 15.2353 15.2353 15.4216 15.4216 15.5973 15.5973 15.8086 15.8086 16.0222 16.0222 16.3094 16.3094 16.6142 16.6142 16.9206 16.9206 17.1549 17.1549 17.5978 17.5978 18.1598 18.1598 18.3924 18.3924 19.0525 19.0525 20.2324 20.2324 20.4538 20.4538 20.5365 20.5365 20.9307 20.9307 21.1128 21.1128 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 0.9039 0.9039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.6804 ( 5265 PWs) bands (ev): -74.5509 -74.5509 -74.5263 -74.5263 -74.5102 -74.5102 -74.5102 -74.5102 -41.4177 -41.4177 -41.4117 -41.4117 -41.3706 -41.3706 -41.3044 -41.3044 -28.2462 -28.2462 -28.0519 -28.0519 -27.9796 -27.9796 -27.8493 -27.8493 -27.7815 -27.7815 -27.7116 -27.7116 -27.6238 -27.6238 -27.6063 -27.6063 -22.6181 -22.6181 -22.5802 -22.5802 -4.0318 -4.0318 -3.9597 -3.9597 -3.7170 -3.7170 -3.5845 -3.5845 -3.5238 -3.5238 -3.4416 -3.4416 9.9671 9.9671 12.0641 12.0641 12.4173 12.4173 12.4752 12.4752 12.7126 12.7126 12.8911 12.8911 13.4806 13.4806 13.6452 13.6452 13.8819 13.8819 14.1661 14.1661 14.2464 14.2464 14.5154 14.5154 14.6455 14.6455 14.8897 14.8897 15.1326 15.1326 15.5037 15.5037 16.2458 16.2458 16.4562 16.4562 16.8207 16.8207 16.9092 16.9092 17.2858 17.2858 18.3165 18.3165 18.5187 18.5187 19.3471 19.3471 20.4269 20.4269 20.4829 20.4829 20.5763 20.5763 21.0561 21.0561 21.4690 21.4690 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 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 k = 0.0000 0.1925-0.4763 ( 5281 PWs) bands (ev): -74.5529 -74.5529 -74.5244 -74.5244 -74.5102 -74.5102 -74.5102 -74.5102 -41.4180 -41.4180 -41.4117 -41.4117 -41.3758 -41.3758 -41.2994 -41.2994 -28.2545 -28.2545 -28.0572 -28.0572 -27.9852 -27.9852 -27.8653 -27.8653 -27.7656 -27.7656 -27.6913 -27.6913 -27.6237 -27.6237 -27.6054 -27.6054 -22.6214 -22.6214 -22.5771 -22.5771 -4.0363 -4.0363 -3.9503 -3.9503 -3.7179 -3.7179 -3.5880 -3.5880 -3.5232 -3.5232 -3.4421 -3.4421 9.8049 9.8049 12.0097 12.0097 12.3137 12.3137 12.3944 12.3944 12.5173 12.5173 12.9408 12.9408 13.4185 13.4185 13.4995 13.4995 13.8931 13.8931 14.1427 14.1427 14.3170 14.3170 14.5617 14.5617 14.8176 14.8176 15.1890 15.1890 15.3624 15.3624 15.7491 15.7491 16.3286 16.3286 16.4642 16.4642 16.8632 16.8632 16.9139 16.9139 17.4145 17.4145 18.1879 18.1879 18.4661 18.4661 19.5080 19.5080 20.2972 20.2972 20.5262 20.5262 20.5748 20.5748 20.9049 20.9049 21.2299 21.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2722 ( 5250 PWs) bands (ev): -74.5600 -74.5600 -74.5173 -74.5173 -74.5101 -74.5101 -74.5101 -74.5101 -41.4189 -41.4189 -41.4115 -41.4115 -41.3948 -41.3948 -41.2801 -41.2801 -28.2910 -28.2910 -28.0964 -28.0964 -27.9795 -27.9795 -27.9265 -27.9265 -27.6884 -27.6884 -27.6381 -27.6381 -27.6141 -27.6141 -27.6025 -27.6025 -22.6339 -22.6339 -22.5656 -22.5656 -4.0510 -4.0510 -3.9092 -3.9092 -3.7107 -3.7107 -3.6345 -3.6345 -3.4967 -3.4967 -3.4524 -3.4524 9.1416 9.1416 11.7466 11.7466 11.8337 11.8337 11.9797 11.9797 12.0420 12.0420 13.0472 13.0472 13.1025 13.1025 13.2733 13.2733 13.5582 13.5582 13.9689 13.9689 15.2066 15.2066 15.5057 15.5057 15.6684 15.6684 15.9101 15.9101 15.9767 15.9767 16.1876 16.1876 16.5273 16.5273 16.7626 16.7626 17.0166 17.0166 17.5092 17.5092 17.7926 17.7926 17.9603 17.9603 18.4182 18.4182 19.1760 19.1760 19.9338 19.9338 20.2300 20.2300 20.4524 20.4524 20.9035 20.9035 21.0779 21.0779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1361 ( 5273 PWs) bands (ev): -74.5575 -74.5575 -74.5198 -74.5198 -74.5101 -74.5101 -74.5101 -74.5101 -41.4188 -41.4188 -41.4113 -41.4113 -41.3881 -41.3881 -41.2870 -41.2870 -28.2800 -28.2800 -28.0759 -28.0759 -27.9829 -27.9829 -27.9029 -27.9029 -27.7139 -27.7139 -27.6856 -27.6856 -27.6060 -27.6060 -27.5943 -27.5943 -22.6293 -22.6293 -22.5698 -22.5698 -4.0441 -4.0441 -3.9279 -3.9279 -3.7168 -3.7168 -3.6110 -3.6110 -3.5076 -3.5076 -3.4487 -3.4487 9.3682 9.3682 11.8923 11.8923 12.0454 12.0454 12.1081 12.1081 12.1589 12.1589 13.0060 13.0060 13.3173 13.3173 13.3713 13.3713 13.7530 13.7530 14.0927 14.0927 14.7926 14.7926 15.1389 15.1389 15.2242 15.2242 15.3486 15.3486 15.6938 15.6938 15.8704 15.8704 16.5513 16.5513 16.5650 16.5650 17.0506 17.0506 17.1620 17.1620 17.4997 17.4997 18.6323 18.6323 19.0474 19.0474 19.4506 19.4506 19.5983 19.5983 20.2997 20.2997 20.3772 20.3772 20.8688 20.8688 21.2000 21.2000 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 0.8482 0.8482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0680 ( 5255 PWs) bands (ev): -74.5575 -74.5575 -74.5198 -74.5198 -74.5101 -74.5101 -74.5101 -74.5101 -41.4182 -41.4182 -41.4117 -41.4117 -41.3882 -41.3882 -41.2869 -41.2869 -28.2734 -28.2734 -28.0944 -28.0944 -27.9687 -27.9687 -27.9135 -27.9135 -27.7079 -27.7079 -27.6559 -27.6559 -27.6217 -27.6217 -27.6056 -27.6056 -22.6295 -22.6295 -22.5696 -22.5696 -4.0453 -4.0453 -3.9254 -3.9254 -3.7051 -3.7051 -3.6303 -3.6303 -3.4971 -3.4971 -3.4528 -3.4528 9.3826 9.3826 11.7184 11.7184 12.0265 12.0265 12.1680 12.1680 12.2207 12.2207 13.0560 13.0560 13.1619 13.1619 13.4092 13.4092 13.6713 13.6713 14.0669 14.0669 14.8973 14.8973 15.2353 15.2353 15.4216 15.4216 15.5973 15.5973 15.8086 15.8086 16.0222 16.0222 16.3094 16.3094 16.6142 16.6142 16.9206 16.9206 17.1549 17.1549 17.5978 17.5978 18.1598 18.1598 18.3924 18.3924 19.0525 19.0525 20.2324 20.2324 20.4538 20.4538 20.5365 20.5365 20.9307 20.9307 21.1128 21.1128 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 0.9039 0.9039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2722 ( 5257 PWs) bands (ev): -74.5529 -74.5529 -74.5243 -74.5243 -74.5101 -74.5101 -74.5101 -74.5101 -41.4168 -41.4168 -41.4127 -41.4127 -41.3758 -41.3758 -41.2993 -41.2993 -28.2363 -28.2363 -28.1112 -28.1112 -27.9204 -27.9204 -27.9123 -27.9123 -27.7267 -27.7267 -27.6934 -27.6934 -27.6286 -27.6286 -27.6190 -27.6190 -22.6218 -22.6218 -22.5768 -22.5768 -4.0350 -4.0350 -3.9491 -3.9491 -3.6771 -3.6771 -3.6532 -3.6532 -3.4806 -3.4806 -3.4627 -3.4627 9.8229 9.8229 11.5723 11.5723 12.3501 12.3501 12.5230 12.5230 12.5745 12.5745 13.1002 13.1002 13.2566 13.2566 13.7323 13.7323 13.7572 13.7572 14.2022 14.2022 14.3975 14.3975 14.8941 14.8941 15.3011 15.3011 15.3525 15.3525 15.3750 15.3750 15.8071 15.8071 15.9193 15.9193 16.1082 16.1082 16.8028 16.8028 16.9793 16.9793 17.0787 17.0787 17.5856 17.5856 18.4555 18.4555 19.1090 19.1090 20.6614 20.6614 20.8412 20.8412 20.9151 20.9151 21.0324 21.0324 21.1733 21.1733 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 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 k = 0.0000 0.3849-0.7485 ( 5274 PWs) bands (ev): -74.5458 -74.5458 -74.5315 -74.5315 -74.5102 -74.5102 -74.5102 -74.5102 -41.4161 -41.4161 -41.4129 -41.4129 -41.3568 -41.3568 -41.3184 -41.3184 -28.2062 -28.2062 -28.0988 -28.0988 -27.9309 -27.9309 -27.8389 -27.8389 -27.7933 -27.7933 -27.7195 -27.7195 -27.6521 -27.6521 -27.6151 -27.6151 -22.6101 -22.6101 -22.5879 -22.5879 -4.0226 -4.0226 -3.9756 -3.9756 -3.6973 -3.6973 -3.6172 -3.6172 -3.4990 -3.4990 -3.4475 -3.4475 10.4833 10.4833 11.5369 11.5369 12.6706 12.6706 12.9217 12.9217 12.9970 12.9970 13.2498 13.2498 13.4022 13.4022 13.5806 13.5806 13.8122 13.8122 14.1935 14.1935 14.2775 14.2775 14.3664 14.3664 14.6606 14.6606 14.8670 14.8670 15.1292 15.1292 15.3040 15.3040 15.7304 15.7304 16.0197 16.0197 16.5972 16.5972 16.7288 16.7288 17.0742 17.0742 17.4801 17.4801 18.5560 18.5560 19.0484 19.0484 20.7766 20.7766 20.9232 20.9232 20.9651 20.9651 21.3463 21.3463 21.4817 21.4817 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 5256 PWs) bands (ev): -74.5457 -74.5457 -74.5315 -74.5315 -74.5102 -74.5102 -74.5101 -74.5101 -41.4167 -41.4167 -41.4123 -41.4123 -41.3567 -41.3567 -41.3183 -41.3183 -28.2199 -28.2199 -28.0560 -28.0560 -27.9740 -27.9740 -27.8139 -27.8139 -27.8098 -27.8098 -27.7060 -27.7060 -27.6652 -27.6652 -27.6100 -27.6100 -22.6099 -22.6099 -22.5881 -22.5881 -4.0269 -4.0269 -3.9727 -3.9727 -3.7144 -3.7144 -3.5802 -3.5802 -3.5272 -3.5272 -3.4376 -3.4376 10.4732 10.4732 11.8929 11.8929 12.6354 12.6354 12.6966 12.6966 13.0257 13.0257 13.0784 13.0784 13.3899 13.3899 13.4272 13.4272 13.6415 13.6415 13.9165 13.9165 14.1018 14.1018 14.5029 14.5029 14.7074 14.7074 15.0069 15.0069 15.4546 15.4546 15.5576 15.5576 15.9706 15.9706 16.1007 16.1007 16.3821 16.3821 16.5676 16.5676 17.2735 17.2735 17.6430 17.6430 18.2450 18.2450 19.3440 19.3440 20.6437 20.6437 20.7650 20.7650 20.8624 20.8624 21.1578 21.1578 21.9151 21.9151 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3402 ( 5281 PWs) bands (ev): -74.5529 -74.5529 -74.5244 -74.5244 -74.5102 -74.5102 -74.5102 -74.5102 -41.4180 -41.4180 -41.4117 -41.4117 -41.3758 -41.3758 -41.2994 -41.2994 -28.2545 -28.2545 -28.0572 -28.0572 -27.9852 -27.9852 -27.8653 -27.8653 -27.7656 -27.7656 -27.6913 -27.6913 -27.6237 -27.6237 -27.6054 -27.6054 -22.6214 -22.6214 -22.5771 -22.5771 -4.0363 -4.0363 -3.9503 -3.9503 -3.7179 -3.7179 -3.5880 -3.5880 -3.5232 -3.5232 -3.4421 -3.4421 9.8049 9.8049 12.0097 12.0097 12.3137 12.3137 12.3944 12.3944 12.5173 12.5173 12.9408 12.9408 13.4185 13.4185 13.4995 13.4995 13.8931 13.8931 14.1427 14.1427 14.3170 14.3170 14.5617 14.5617 14.8176 14.8176 15.1890 15.1890 15.3624 15.3624 15.7491 15.7491 16.3286 16.3286 16.4642 16.4642 16.8632 16.8632 16.9139 16.9139 17.4145 17.4145 18.1879 18.1879 18.4661 18.4661 19.5080 19.5080 20.2972 20.2972 20.5262 20.5262 20.5748 20.5748 20.9049 20.9049 21.2299 21.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5252 PWs) bands (ev): -74.5528 -74.5528 -74.5244 -74.5244 -74.5101 -74.5101 -74.5101 -74.5101 -41.4184 -41.4184 -41.4112 -41.4112 -41.3756 -41.3756 -41.2993 -41.2993 -28.2620 -28.2620 -28.0377 -28.0377 -27.9872 -27.9872 -27.8580 -27.8580 -27.7702 -27.7702 -27.7311 -27.7311 -27.6068 -27.6068 -27.5951 -27.5951 -22.6210 -22.6210 -22.5775 -22.5775 -4.0320 -4.0320 -3.9563 -3.9563 -3.7210 -3.7210 -3.5799 -3.5799 -3.5252 -3.5252 -3.4436 -3.4436 9.7581 9.7581 12.2104 12.2104 12.2717 12.2717 12.4208 12.4208 12.6361 12.6361 12.7439 12.7439 13.6486 13.6486 13.7976 13.7976 13.9765 13.9765 14.1249 14.1249 14.2678 14.2678 14.5059 14.5059 14.6738 14.6738 14.8276 14.8276 14.8571 14.8571 15.3419 15.3419 16.4432 16.4432 16.5240 16.5240 16.8493 16.8493 17.1624 17.1624 17.4039 17.4039 18.8462 18.8462 19.3168 19.3168 19.5670 19.5670 19.7015 19.7015 20.3521 20.3521 20.3930 20.3930 20.8710 20.8710 21.2807 21.2807 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 0.8451 0.8451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5265 PWs) bands (ev): -74.5509 -74.5509 -74.5263 -74.5263 -74.5102 -74.5102 -74.5102 -74.5102 -41.4177 -41.4177 -41.4117 -41.4117 -41.3706 -41.3706 -41.3044 -41.3044 -28.2462 -28.2462 -28.0519 -28.0519 -27.9796 -27.9796 -27.8493 -27.8493 -27.7815 -27.7815 -27.7116 -27.7116 -27.6238 -27.6238 -27.6063 -27.6063 -22.6181 -22.6181 -22.5802 -22.5802 -4.0318 -4.0318 -3.9597 -3.9597 -3.7170 -3.7170 -3.5845 -3.5845 -3.5238 -3.5238 -3.4416 -3.4416 9.9671 9.9671 12.0641 12.0641 12.4173 12.4173 12.4752 12.4752 12.7126 12.7126 12.8911 12.8911 13.4806 13.4806 13.6452 13.6452 13.8819 13.8819 14.1661 14.1661 14.2464 14.2464 14.5154 14.5154 14.6455 14.6455 14.8897 14.8897 15.1327 15.1327 15.5037 15.5037 16.2458 16.2458 16.4562 16.4562 16.8207 16.8207 16.9092 16.9092 17.2858 17.2858 18.3165 18.3165 18.5187 18.5187 19.3471 19.3471 20.4269 20.4269 20.4829 20.4829 20.5763 20.5763 21.0561 21.0561 21.4690 21.4690 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 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 k = 0.0000-0.5774 0.6124 ( 5274 PWs) bands (ev): -74.5458 -74.5458 -74.5315 -74.5315 -74.5102 -74.5102 -74.5102 -74.5102 -41.4161 -41.4161 -41.4129 -41.4129 -41.3567 -41.3567 -41.3184 -41.3184 -28.2062 -28.2062 -28.0988 -28.0988 -27.9309 -27.9309 -27.8389 -27.8389 -27.7933 -27.7933 -27.7195 -27.7195 -27.6521 -27.6521 -27.6151 -27.6151 -22.6101 -22.6101 -22.5879 -22.5879 -4.0226 -4.0226 -3.9756 -3.9756 -3.6973 -3.6973 -3.6172 -3.6172 -3.4990 -3.4990 -3.4475 -3.4475 10.4833 10.4833 11.5369 11.5369 12.6706 12.6706 12.9217 12.9217 12.9970 12.9970 13.2498 13.2498 13.4022 13.4022 13.5806 13.5806 13.8122 13.8122 14.1935 14.1935 14.2775 14.2775 14.3664 14.3664 14.6606 14.6606 14.8670 14.8670 15.1292 15.1292 15.3040 15.3040 15.7304 15.7304 16.0197 16.0197 16.5972 16.5972 16.7288 16.7288 17.0742 17.0742 17.4801 17.4801 18.5560 18.5560 19.0484 19.0484 20.7766 20.7766 20.9232 20.9232 20.9651 20.9651 21.3463 21.3463 21.4817 21.4817 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5290 PWs) bands (ev): -74.5386 -74.5386 -74.5386 -74.5386 -74.5102 -74.5102 -74.5102 -74.5102 -41.4146 -41.4146 -41.4146 -41.4146 -41.3375 -41.3375 -41.3375 -41.3375 -28.1545 -28.1545 -28.1545 -28.1545 -27.8610 -27.8610 -27.8610 -27.8610 -27.7822 -27.7822 -27.7822 -27.7822 -27.6310 -27.6310 -27.6310 -27.6310 -22.5989 -22.5989 -22.5989 -22.5989 -4.0007 -4.0007 -4.0007 -4.0007 -3.6608 -3.6608 -3.6608 -3.6608 -3.4685 -3.4685 -3.4685 -3.4685 11.0287 11.0287 11.0287 11.0287 13.0044 13.0044 13.0044 13.0044 13.2901 13.2901 13.2901 13.2901 13.6472 13.6472 13.6472 13.6472 13.9897 13.9897 13.9897 13.9897 14.3688 14.3688 14.3688 14.3688 14.5804 14.5804 14.5804 14.5804 14.9688 14.9688 14.9688 14.9688 15.4694 15.4694 15.4694 15.4694 16.6478 16.6478 16.6478 16.6478 17.1407 17.1407 17.1407 17.1407 18.8481 18.8481 18.8481 18.8481 21.0249 21.0249 21.0249 21.0249 21.2771 21.2771 21.2771 21.2771 21.9987 21.9987 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 0.9641 0.9641 0.9641 0.9641 0.0000 0.0000 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 0.2887-0.2041 ( 5255 PWs) bands (ev): -74.5575 -74.5575 -74.5198 -74.5198 -74.5101 -74.5101 -74.5101 -74.5101 -41.4182 -41.4182 -41.4117 -41.4117 -41.3882 -41.3882 -41.2869 -41.2869 -28.2734 -28.2734 -28.0944 -28.0944 -27.9687 -27.9687 -27.9135 -27.9135 -27.7079 -27.7079 -27.6559 -27.6559 -27.6217 -27.6217 -27.6056 -27.6056 -22.6295 -22.6295 -22.5696 -22.5696 -4.0453 -4.0453 -3.9254 -3.9254 -3.7051 -3.7051 -3.6303 -3.6303 -3.4971 -3.4971 -3.4528 -3.4528 9.3826 9.3826 11.7184 11.7184 12.0265 12.0265 12.1680 12.1680 12.2207 12.2207 13.0560 13.0560 13.1619 13.1619 13.4092 13.4092 13.6713 13.6713 14.0669 14.0669 14.8973 14.8973 15.2353 15.2353 15.4216 15.4216 15.5973 15.5973 15.8086 15.8086 16.0222 16.0222 16.3094 16.3094 16.6142 16.6142 16.9206 16.9206 17.1549 17.1549 17.5978 17.5978 18.1598 18.1598 18.3924 18.3924 19.0525 19.0525 20.2324 20.2324 20.4538 20.4538 20.5365 20.5365 20.9307 20.9307 21.1128 21.1128 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 0.9039 0.9039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5250 PWs) bands (ev): -74.5600 -74.5600 -74.5172 -74.5172 -74.5101 -74.5101 -74.5101 -74.5101 -41.4189 -41.4189 -41.4115 -41.4115 -41.3948 -41.3948 -41.2801 -41.2801 -28.2910 -28.2910 -28.0964 -28.0964 -27.9795 -27.9795 -27.9265 -27.9265 -27.6884 -27.6884 -27.6381 -27.6381 -27.6141 -27.6141 -27.6025 -27.6025 -22.6339 -22.6339 -22.5656 -22.5656 -4.0510 -4.0510 -3.9092 -3.9092 -3.7107 -3.7107 -3.6345 -3.6345 -3.4967 -3.4967 -3.4524 -3.4524 9.1416 9.1416 11.7466 11.7466 11.8337 11.8337 11.9797 11.9797 12.0420 12.0420 13.0472 13.0472 13.1025 13.1025 13.2733 13.2733 13.5582 13.5582 13.9689 13.9689 15.2066 15.2066 15.5057 15.5057 15.6684 15.6684 15.9101 15.9101 15.9767 15.9767 16.1876 16.1876 16.5273 16.5273 16.7626 16.7626 17.0166 17.0166 17.5092 17.5092 17.7926 17.7926 17.9603 17.9603 18.4182 18.4182 19.1760 19.1760 19.9338 19.9338 20.2300 20.2300 20.4524 20.4524 20.9035 20.9035 21.0779 21.0779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8165 ( 5256 PWs) bands (ev): -74.5509 -74.5509 -74.5263 -74.5263 -74.5101 -74.5101 -74.5101 -74.5101 -41.4171 -41.4171 -41.4121 -41.4121 -41.3707 -41.3707 -41.3044 -41.3044 -28.2372 -28.2372 -28.0782 -28.0782 -27.9652 -27.9652 -27.8616 -27.8616 -27.7710 -27.7710 -27.6697 -27.6697 -27.6579 -27.6579 -27.6094 -27.6094 -22.6185 -22.6185 -22.5799 -22.5799 -4.0336 -4.0336 -3.9564 -3.9564 -3.7090 -3.7090 -3.6031 -3.6031 -3.5121 -3.5121 -3.4440 -3.4440 10.0087 10.0087 11.7742 11.7742 12.4379 12.4379 12.5749 12.5749 12.6418 12.6418 13.1365 13.1365 13.2688 13.2688 13.5949 13.5949 13.7574 13.7574 14.1634 14.1634 14.3682 14.3682 14.5534 14.5534 14.7856 14.7856 15.2499 15.2499 15.4083 15.4083 15.6566 15.6566 16.0216 16.0216 16.3827 16.3827 16.6372 16.6372 16.8756 16.8756 17.2049 17.2049 18.0342 18.0342 18.3444 18.3444 19.0415 19.0415 20.6820 20.6820 20.7322 20.7322 20.8018 20.8018 20.8893 20.8893 21.3312 21.3312 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 0.1935 0.1935 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.6124 ( 5260 PWs) bands (ev): -74.5457 -74.5457 -74.5315 -74.5315 -74.5102 -74.5102 -74.5101 -74.5101 -41.4166 -41.4166 -41.4123 -41.4123 -41.3567 -41.3567 -41.3184 -41.3184 -28.2199 -28.2199 -28.0558 -28.0558 -27.9742 -27.9742 -27.8140 -27.8140 -27.8098 -27.8098 -27.7060 -27.7060 -27.6650 -27.6650 -27.6101 -27.6101 -22.6099 -22.6099 -22.5881 -22.5881 -4.0266 -4.0266 -3.9731 -3.9731 -3.7142 -3.7142 -3.5809 -3.5809 -3.5265 -3.5265 -3.4378 -3.4378 10.4822 10.4822 11.8414 11.8414 12.6573 12.6573 12.7340 12.7340 12.8760 12.8760 13.1344 13.1344 13.3482 13.3482 13.5262 13.5262 13.7692 13.7692 14.0029 14.0029 14.1674 14.1674 14.3622 14.3622 14.7230 14.7230 14.9107 14.9107 15.2376 15.2376 15.5496 15.5496 15.8795 15.8795 16.2541 16.2541 16.4124 16.4124 16.6250 16.6250 17.2238 17.2238 17.8254 17.8254 18.4011 18.4011 19.0224 19.0224 20.6613 20.6613 20.7593 20.7593 20.9140 20.9140 21.0531 21.0531 22.0151 22.0151 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 0.0562 0.0562 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 5265 PWs) bands (ev): -74.5509 -74.5509 -74.5263 -74.5263 -74.5102 -74.5102 -74.5102 -74.5102 -41.4177 -41.4177 -41.4117 -41.4117 -41.3706 -41.3706 -41.3044 -41.3044 -28.2462 -28.2462 -28.0519 -28.0519 -27.9796 -27.9796 -27.8493 -27.8493 -27.7815 -27.7815 -27.7116 -27.7116 -27.6238 -27.6238 -27.6063 -27.6063 -22.6181 -22.6181 -22.5802 -22.5802 -4.0318 -4.0318 -3.9597 -3.9597 -3.7170 -3.7170 -3.5845 -3.5845 -3.5238 -3.5238 -3.4416 -3.4416 9.9671 9.9671 12.0641 12.0641 12.4173 12.4173 12.4752 12.4752 12.7126 12.7126 12.8911 12.8911 13.4806 13.4806 13.6452 13.6452 13.8819 13.8819 14.1661 14.1661 14.2464 14.2464 14.5154 14.5154 14.6455 14.6455 14.8897 14.8897 15.1327 15.1327 15.5037 15.5037 16.2458 16.2458 16.4562 16.4562 16.8207 16.8207 16.9092 16.9092 17.2858 17.2858 18.3165 18.3165 18.5187 18.5187 19.3471 19.3471 20.4269 20.4269 20.4829 20.4829 20.5763 20.5763 21.0561 21.0561 21.4690 21.4690 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 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 k = 0.1667-0.6736 0.3402 ( 5281 PWs) bands (ev): -74.5529 -74.5529 -74.5244 -74.5244 -74.5102 -74.5102 -74.5102 -74.5102 -41.4180 -41.4180 -41.4117 -41.4117 -41.3758 -41.3758 -41.2994 -41.2994 -28.2545 -28.2545 -28.0572 -28.0572 -27.9852 -27.9852 -27.8653 -27.8653 -27.7656 -27.7656 -27.6913 -27.6913 -27.6237 -27.6237 -27.6054 -27.6054 -22.6214 -22.6214 -22.5771 -22.5771 -4.0363 -4.0363 -3.9503 -3.9503 -3.7179 -3.7179 -3.5880 -3.5880 -3.5232 -3.5232 -3.4421 -3.4421 9.8049 9.8049 12.0097 12.0097 12.3137 12.3137 12.3944 12.3944 12.5173 12.5173 12.9408 12.9408 13.4185 13.4185 13.4995 13.4995 13.8931 13.8931 14.1427 14.1427 14.3170 14.3170 14.5617 14.5617 14.8176 14.8176 15.1890 15.1890 15.3624 15.3624 15.7491 15.7491 16.3286 16.3286 16.4642 16.4642 16.8632 16.8632 16.9139 16.9139 17.4145 17.4145 18.1879 18.1879 18.4661 18.4661 19.5080 19.5080 20.2972 20.2972 20.5262 20.5262 20.5748 20.5748 20.9049 20.9049 21.2299 21.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.5443 ( 5256 PWs) bands (ev): -74.5509 -74.5509 -74.5263 -74.5263 -74.5101 -74.5101 -74.5101 -74.5101 -41.4171 -41.4171 -41.4121 -41.4121 -41.3707 -41.3707 -41.3044 -41.3044 -28.2372 -28.2372 -28.0782 -28.0782 -27.9652 -27.9652 -27.8616 -27.8616 -27.7710 -27.7710 -27.6697 -27.6697 -27.6579 -27.6579 -27.6094 -27.6094 -22.6185 -22.6185 -22.5799 -22.5799 -4.0336 -4.0336 -3.9564 -3.9564 -3.7090 -3.7090 -3.6031 -3.6031 -3.5121 -3.5121 -3.4440 -3.4440 10.0087 10.0087 11.7742 11.7742 12.4379 12.4379 12.5749 12.5749 12.6418 12.6418 13.1365 13.1365 13.2688 13.2688 13.5949 13.5949 13.7574 13.7574 14.1634 14.1634 14.3682 14.3682 14.5534 14.5534 14.7856 14.7856 15.2499 15.2499 15.4083 15.4083 15.6566 15.6566 16.0216 16.0216 16.3827 16.3827 16.6372 16.6372 16.8756 16.8756 17.2049 17.2049 18.0342 18.0342 18.3444 18.3444 19.0415 19.0415 20.6820 20.6820 20.7322 20.7322 20.8018 20.8018 20.8893 20.8893 21.3312 21.3312 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 0.1935 0.1935 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.4763 ( 5274 PWs) bands (ev): -74.5458 -74.5458 -74.5315 -74.5315 -74.5102 -74.5102 -74.5102 -74.5102 -41.4161 -41.4161 -41.4129 -41.4129 -41.3567 -41.3567 -41.3184 -41.3184 -28.2062 -28.2062 -28.0988 -28.0988 -27.9309 -27.9309 -27.8389 -27.8389 -27.7933 -27.7933 -27.7195 -27.7195 -27.6521 -27.6521 -27.6151 -27.6151 -22.6101 -22.6101 -22.5879 -22.5879 -4.0226 -4.0226 -3.9756 -3.9756 -3.6973 -3.6973 -3.6172 -3.6172 -3.4990 -3.4990 -3.4475 -3.4475 10.4833 10.4833 11.5369 11.5369 12.6706 12.6706 12.9217 12.9217 12.9970 12.9970 13.2498 13.2498 13.4022 13.4022 13.5806 13.5806 13.8122 13.8122 14.1935 14.1935 14.2775 14.2775 14.3664 14.3664 14.6606 14.6606 14.8670 14.8670 15.1292 15.1292 15.3040 15.3040 15.7304 15.7304 16.0197 16.0197 16.5972 16.5972 16.7288 16.7288 17.0742 17.0742 17.4801 17.4801 18.5560 18.5560 19.0484 19.0484 20.7766 20.7766 20.9232 20.9232 20.9651 20.9651 21.3463 21.3463 21.4817 21.4817 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5274 PWs) bands (ev): -74.5386 -74.5386 -74.5386 -74.5386 -74.5102 -74.5102 -74.5102 -74.5102 -41.4158 -41.4158 -41.4130 -41.4130 -41.3387 -41.3387 -41.3365 -41.3365 -28.1973 -28.1973 -28.0859 -28.0859 -27.9422 -27.9422 -27.8209 -27.8209 -27.7958 -27.7958 -27.7295 -27.7295 -27.6716 -27.6716 -27.6140 -27.6140 -22.5991 -22.5991 -22.5987 -22.5987 -4.0187 -4.0187 -3.9844 -3.9844 -3.7046 -3.7046 -3.6009 -3.6009 -3.5098 -3.5098 -3.4411 -3.4411 11.1204 11.1204 11.1621 11.1621 12.7988 12.7988 12.8668 12.8668 13.1531 13.1531 13.3401 13.3401 13.4448 13.4448 13.5687 13.5687 13.8744 13.8744 13.9044 13.9044 14.2344 14.2344 14.2708 14.2708 14.5407 14.5407 14.8439 14.8439 15.0798 15.0798 15.3638 15.3638 15.5777 15.5777 15.9972 15.9972 16.4221 16.4221 16.5583 16.5583 17.2865 17.2865 17.3536 17.3536 18.6251 18.6251 18.8085 18.8085 20.8497 20.8497 20.8695 20.8695 21.1023 21.1023 21.1221 21.1221 22.1529 22.1529 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 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 k = 0.1667-0.6736-0.0680 ( 5260 PWs) bands (ev): -74.5457 -74.5457 -74.5315 -74.5315 -74.5102 -74.5102 -74.5101 -74.5101 -41.4166 -41.4166 -41.4123 -41.4123 -41.3567 -41.3567 -41.3184 -41.3184 -28.2199 -28.2199 -28.0558 -28.0558 -27.9742 -27.9742 -27.8140 -27.8140 -27.8098 -27.8098 -27.7060 -27.7060 -27.6650 -27.6650 -27.6101 -27.6101 -22.6099 -22.6099 -22.5881 -22.5881 -4.0266 -4.0266 -3.9731 -3.9731 -3.7142 -3.7142 -3.5809 -3.5809 -3.5265 -3.5265 -3.4378 -3.4378 10.4822 10.4822 11.8414 11.8414 12.6573 12.6573 12.7340 12.7340 12.8760 12.8760 13.1344 13.1344 13.3482 13.3482 13.5262 13.5262 13.7692 13.7692 14.0029 14.0029 14.1674 14.1674 14.3622 14.3622 14.7230 14.7230 14.9107 14.9107 15.2376 15.2376 15.5496 15.5496 15.8795 15.8795 16.2541 16.2541 16.4124 16.4124 16.6250 16.6250 17.2238 17.2238 17.8254 17.8254 18.4011 18.4011 19.0224 19.0224 20.6613 20.6613 20.7593 20.7593 20.9140 20.9140 21.0531 21.0531 22.0151 22.0151 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 0.0562 0.0562 0.0000 0.0000 0.0000 0.0000 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 ( 5256 PWs) bands (ev): -74.5457 -74.5457 -74.5315 -74.5315 -74.5102 -74.5102 -74.5101 -74.5101 -41.4167 -41.4167 -41.4123 -41.4123 -41.3567 -41.3567 -41.3183 -41.3183 -28.2199 -28.2199 -28.0560 -28.0560 -27.9740 -27.9740 -27.8139 -27.8139 -27.8098 -27.8098 -27.7060 -27.7060 -27.6652 -27.6652 -27.6100 -27.6100 -22.6099 -22.6099 -22.5881 -22.5881 -4.0269 -4.0269 -3.9727 -3.9727 -3.7144 -3.7144 -3.5802 -3.5802 -3.5272 -3.5272 -3.4376 -3.4376 10.4732 10.4732 11.8929 11.8929 12.6354 12.6354 12.6966 12.6966 13.0257 13.0257 13.0784 13.0784 13.3899 13.3899 13.4272 13.4272 13.6415 13.6415 13.9165 13.9165 14.1018 14.1018 14.5029 14.5029 14.7074 14.7074 15.0069 15.0069 15.4546 15.4546 15.5576 15.5576 15.9706 15.9706 16.1007 16.1007 16.3821 16.3821 16.5676 16.5676 17.2735 17.2735 17.6430 17.6430 18.2450 18.2450 19.3440 19.3440 20.6437 20.6437 20.7650 20.7650 20.8624 20.8624 21.1578 21.1578 21.9151 21.9151 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 5260 PWs) bands (ev): -74.5457 -74.5457 -74.5315 -74.5315 -74.5102 -74.5102 -74.5101 -74.5101 -41.4166 -41.4166 -41.4123 -41.4123 -41.3567 -41.3567 -41.3184 -41.3184 -28.2199 -28.2199 -28.0558 -28.0558 -27.9742 -27.9742 -27.8140 -27.8140 -27.8098 -27.8098 -27.7060 -27.7060 -27.6650 -27.6650 -27.6101 -27.6101 -22.6099 -22.6099 -22.5881 -22.5881 -4.0266 -4.0266 -3.9731 -3.9731 -3.7142 -3.7142 -3.5809 -3.5809 -3.5265 -3.5265 -3.4378 -3.4378 10.4822 10.4822 11.8414 11.8414 12.6573 12.6573 12.7340 12.7340 12.8760 12.8760 13.1344 13.1344 13.3482 13.3482 13.5262 13.5262 13.7692 13.7692 14.0029 14.0029 14.1674 14.1674 14.3622 14.3622 14.7230 14.7230 14.9107 14.9107 15.2376 15.2376 15.5496 15.5496 15.8795 15.8795 16.2541 16.2541 16.4124 16.4124 16.6250 16.6250 17.2238 17.2238 17.8254 17.8254 18.4011 18.4011 19.0224 19.0224 20.6613 20.6613 20.7593 20.7593 20.9140 20.9140 21.0531 21.0531 22.0151 22.0151 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 0.0562 0.0562 0.0000 0.0000 0.0000 0.0000 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 17.1854 ev ! total energy = -1051.40392349 Ry Harris-Foulkes estimate = -1051.40392349 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -332.38436655 Ry hartree contribution = 206.37068259 Ry xc contribution = -177.33311594 Ry ewald contribution = -748.05676522 Ry smearing contrib. (-TS) = -0.00035837 Ry convergence has been achieved in 9 iterations Writing output data file CaIr2.save init_run : 2.99s CPU 3.32s WALL ( 1 calls) electrons : 119.32s CPU 121.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 104.81s CPU 106.66s WALL ( 10 calls) sum_band : 13.60s CPU 13.80s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.86s CPU 0.90s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 672 calls) cegterg : 101.88s CPU 102.93s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.31s WALL ( 320 calls) addusdens : 0.46s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 58.21s CPU 58.97s WALL ( 1677 calls) s_psi : 4.34s CPU 4.29s WALL ( 1677 calls) g_psi : 0.08s CPU 0.11s WALL ( 1325 calls) cdiaghg : 30.84s CPU 31.17s WALL ( 1613 calls) cegterg:over : 3.93s CPU 3.93s WALL ( 1325 calls) cegterg:upda : 3.18s CPU 3.24s WALL ( 1325 calls) cegterg:last : 1.05s CPU 1.03s WALL ( 320 calls) cdiaghg:chol : 1.86s CPU 1.88s WALL ( 1613 calls) cdiaghg:inve : 1.38s CPU 1.41s WALL ( 1613 calls) cdiaghg:para : 2.68s CPU 2.57s WALL ( 3226 calls) Called by h_psi: h_psi:vloc : 49.62s CPU 50.22s WALL ( 1677 calls) h_psi:vnl : 8.43s CPU 8.58s WALL ( 1677 calls) add_vuspsi : 4.76s CPU 4.85s WALL ( 1677 calls) General routines calbec : 5.02s CPU 5.03s WALL ( 1997 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.04s CPU 0.02s WALL ( 80 calls) fftw : 54.92s CPU 55.76s WALL ( 450348 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 16.66s CPU 16.93s WALL ( 450732 calls) PWSCF : 2m 7.60s CPU 2m12.15s WALL This run was terminated on: 16:42:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=