Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:13 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 92 57 16 2156 1037 164 Max 93 58 17 2159 1051 167 Sum 3317 2053 593 77663 37567 5967 bravais-lattice index = 14 lattice parameter (alat) = 11.3384 a.u. unit-cell volume = 784.6962 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.338356 celldm(2)= 1.000000 celldm(3)= 0.538333 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.538333 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.857585 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2653693), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5307386), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7961079), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2653693), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5307386), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7961079), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2653693), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5307386), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7961079), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2653693), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5307386), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7961079), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2653693), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5307386), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7961079), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2653693), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5307386), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7961079), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 77663 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 37567 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 262, 112) NL pseudopotentials 0.52 Mb ( 131, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2158) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 262, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.89 Mb ( 260, 2, 112) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 93.99363, renormalised to 94.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 8.83E-04, avg # of iterations = 1.3 total cpu time spent up to now is 16.2 secs total energy = -864.64224191 Ry Harris-Foulkes estimate = -865.28703534 Ry estimated scf accuracy < 0.85675215 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-04, avg # of iterations = 3.9 total cpu time spent up to now is 25.9 secs total energy = -864.70675992 Ry Harris-Foulkes estimate = -865.45770231 Ry estimated scf accuracy < 1.73378352 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 33.3 secs total energy = -865.01692770 Ry Harris-Foulkes estimate = -865.08945259 Ry estimated scf accuracy < 0.20190654 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 40.2 secs total energy = -865.05327035 Ry Harris-Foulkes estimate = -865.06221043 Ry estimated scf accuracy < 0.02653904 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 3.4 total cpu time spent up to now is 47.5 secs total energy = -865.05793295 Ry Harris-Foulkes estimate = -865.05804610 Ry estimated scf accuracy < 0.00051488 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 5.1 total cpu time spent up to now is 56.5 secs total energy = -865.05807188 Ry Harris-Foulkes estimate = -865.05808077 Ry estimated scf accuracy < 0.00001823 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.3 total cpu time spent up to now is 64.0 secs total energy = -865.05807652 Ry Harris-Foulkes estimate = -865.05807665 Ry estimated scf accuracy < 0.00000065 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-10, avg # of iterations = 3.7 total cpu time spent up to now is 72.1 secs total energy = -865.05807673 Ry Harris-Foulkes estimate = -865.05807674 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 2.5 total cpu time spent up to now is 78.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4713 PWs) bands (ev): -47.0960 -47.0960 -47.0937 -47.0937 -40.9081 -40.9081 -40.8714 -40.8714 -40.8712 -40.8712 -40.8623 -40.8623 -20.0872 -20.0872 -20.0538 -20.0538 -16.7954 -16.7954 -16.7502 -16.7502 -16.7342 -16.7342 -16.5960 -16.5960 -14.3928 -14.3928 -14.3688 -14.3688 -14.3041 -14.3041 -14.2855 -14.2855 -14.2166 -14.2166 -14.2060 -14.2060 -14.1155 -14.1155 -14.0875 -14.0875 -11.5365 -11.5365 -11.3704 -11.3704 -11.3205 -11.3205 -11.2010 -11.2010 8.5985 8.5985 10.6401 10.6401 12.8236 12.8236 13.0645 13.0645 14.1101 14.1101 14.2044 14.2044 15.5780 15.5780 15.6501 15.6501 15.7116 15.7116 15.8857 15.8857 15.9046 15.9046 16.0101 16.0101 16.7056 16.7056 16.7214 16.7214 17.1723 17.1723 17.7962 17.7962 17.9009 17.9009 17.9580 17.9580 18.6023 18.6023 18.9336 18.9336 19.2264 19.2264 19.8831 19.8831 19.9566 19.9566 20.2934 20.2934 20.6363 20.6363 21.0700 21.0700 21.3507 21.3507 21.5072 21.5072 21.7054 21.7054 22.1211 22.1211 22.2973 22.2973 22.6217 22.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2654 ( 4670 PWs) bands (ev): -47.0935 -47.0935 -47.0915 -47.0915 -40.9053 -40.9053 -40.8681 -40.8681 -40.8680 -40.8680 -40.8589 -40.8589 -20.0883 -20.0883 -20.0678 -20.0678 -16.7977 -16.7977 -16.7613 -16.7613 -16.7527 -16.7527 -16.6138 -16.6138 -14.4117 -14.4117 -14.3717 -14.3717 -14.3052 -14.3052 -14.3016 -14.3016 -14.2368 -14.2368 -14.2253 -14.2253 -14.1377 -14.1377 -14.0778 -14.0778 -11.5035 -11.5035 -11.3966 -11.3966 -11.3321 -11.3321 -11.2614 -11.2614 8.9189 8.9189 10.5599 10.5599 13.0459 13.0459 13.2778 13.2778 14.2519 14.2519 14.4795 14.4795 15.4467 15.4467 15.6218 15.6218 15.7699 15.7699 15.8232 15.8232 15.9733 15.9733 16.1471 16.1471 16.6346 16.6346 16.6441 16.6441 17.1406 17.1406 17.4332 17.4332 17.5446 17.5446 17.5828 17.5828 17.7209 17.7209 18.7478 18.7478 19.8976 19.8976 20.0733 20.0733 20.3473 20.3473 20.4828 20.4828 20.6975 20.6975 20.8519 20.8519 21.6501 21.6501 21.8093 21.8093 22.0807 22.0807 22.1523 22.1523 22.3357 22.3357 22.7109 22.7109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3209 0.3209 0.0000 0.0000 0.0000 0.0000 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 0.5307 ( 4694 PWs) bands (ev): -47.0879 -47.0879 -47.0867 -47.0867 -40.9000 -40.9000 -40.8614 -40.8614 -40.8613 -40.8613 -40.8524 -40.8524 -20.1008 -20.1008 -20.0895 -20.0895 -16.8050 -16.8050 -16.7954 -16.7954 -16.7881 -16.7881 -16.6556 -16.6556 -14.4669 -14.4669 -14.3682 -14.3682 -14.3514 -14.3514 -14.3096 -14.3096 -14.2770 -14.2770 -14.2656 -14.2656 -14.1664 -14.1664 -14.0529 -14.0529 -11.4571 -11.4571 -11.4338 -11.4338 -11.4062 -11.4062 -11.3464 -11.3464 9.7667 9.7667 10.3017 10.3017 13.4932 13.4932 13.7157 13.7157 14.5610 14.5610 14.6977 14.6977 14.9149 14.9149 15.2125 15.2125 15.4045 15.4045 15.5326 15.5326 16.2046 16.2046 16.5896 16.5896 16.6902 16.6902 16.8312 16.8312 16.9309 16.9309 17.3347 17.3347 17.3354 17.3354 17.7481 17.7481 18.1224 18.1224 18.7273 18.7273 19.1858 19.1858 19.3544 19.3544 20.2185 20.2185 20.5040 20.5040 20.9979 20.9979 20.9987 20.9987 21.7066 21.7066 21.8905 21.8905 22.0131 22.0131 22.4167 22.4167 22.6371 22.6371 22.9868 22.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0903 0.0903 0.0000 0.0000 0.0000 0.0000 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 0.7961 ( 4694 PWs) bands (ev): -47.0834 -47.0834 -47.0828 -47.0828 -40.8959 -40.8959 -40.8556 -40.8556 -40.8556 -40.8556 -40.8471 -40.8471 -20.1260 -20.1260 -20.0921 -20.0921 -16.8306 -16.8306 -16.8129 -16.8129 -16.8108 -16.8108 -16.6905 -16.6905 -14.5186 -14.5186 -14.3878 -14.3878 -14.3520 -14.3520 -14.3323 -14.3323 -14.3038 -14.3038 -14.2946 -14.2946 -14.1754 -14.1754 -14.0295 -14.0295 -11.5125 -11.5125 -11.5069 -11.5069 -11.3819 -11.3819 -11.3653 -11.3653 10.0608 10.0608 10.7415 10.7415 13.6505 13.6505 13.7978 13.7978 14.0031 14.0031 14.1650 14.1650 14.8603 14.8603 15.1248 15.1248 15.1438 15.1438 15.8369 15.8369 16.2670 16.2670 16.7951 16.7951 17.0286 17.0286 17.2476 17.2476 17.3110 17.3110 17.3563 17.3563 17.4006 17.4006 18.0824 18.0824 18.8881 18.8881 18.9605 18.9605 19.1759 19.1759 19.4761 19.4761 19.4788 19.4788 19.6953 19.6953 20.0371 20.0371 20.8436 20.8436 21.5956 21.5956 21.9583 21.9583 21.9842 21.9842 22.2393 22.2393 23.4388 23.4388 23.8901 23.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2500-0.0000 ( 4674 PWs) bands (ev): -47.0956 -47.0956 -47.0940 -47.0940 -40.9033 -40.9033 -40.8786 -40.8786 -40.8690 -40.8690 -40.8611 -40.8611 -20.0823 -20.0823 -20.0587 -20.0587 -16.7915 -16.7915 -16.7524 -16.7524 -16.7148 -16.7148 -16.6142 -16.6142 -14.3967 -14.3967 -14.3461 -14.3461 -14.2979 -14.2979 -14.2640 -14.2640 -14.2380 -14.2380 -14.1908 -14.1908 -14.1479 -14.1479 -14.1011 -14.1011 -11.5119 -11.5119 -11.3945 -11.3945 -11.3025 -11.3025 -11.2181 -11.2181 8.8786 8.8786 10.3712 10.3712 12.7481 12.7481 12.9963 12.9963 13.9121 13.9121 14.0641 14.0641 14.9611 14.9611 15.5845 15.5845 15.8452 15.8452 16.0018 16.0018 16.1997 16.1997 16.6244 16.6244 16.6549 16.6549 16.9373 16.9373 17.0872 17.0872 17.6014 17.6014 17.7893 17.7893 18.5033 18.5033 18.8569 18.8569 19.1342 19.1342 19.2933 19.2933 19.4541 19.4541 20.0711 20.0711 20.3711 20.3711 20.4398 20.4398 20.7959 20.7959 21.1076 21.1076 21.6440 21.6440 21.7323 21.7323 22.4137 22.4137 22.4772 22.4773 22.6059 22.6060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9175 0.9175 0.0000 0.0000 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 0.2500 0.2654 ( 4681 PWs) bands (ev): -47.0932 -47.0932 -47.0918 -47.0918 -40.9008 -40.9008 -40.8756 -40.8756 -40.8660 -40.8660 -40.8583 -40.8583 -20.0855 -20.0855 -20.0705 -20.0705 -16.7964 -16.7964 -16.7649 -16.7649 -16.7303 -16.7303 -16.6319 -16.6319 -14.4104 -14.4104 -14.3547 -14.3547 -14.3005 -14.3005 -14.2841 -14.2841 -14.2565 -14.2565 -14.2088 -14.2088 -14.1611 -14.1611 -14.0971 -14.0971 -11.4910 -11.4910 -11.4163 -11.4163 -11.3202 -11.3202 -11.2656 -11.2656 9.1749 9.1749 10.4100 10.4100 12.7708 12.7708 13.1482 13.1482 14.1417 14.1417 14.2105 14.2105 15.2407 15.2407 15.6446 15.6446 15.8398 15.8398 16.1426 16.1426 16.2573 16.2573 16.4475 16.4475 16.5551 16.5551 16.6557 16.6557 17.0507 17.0507 17.4180 17.4180 17.5171 17.5171 17.9403 17.9403 18.3026 18.3026 18.4964 18.4964 19.3176 19.3176 20.1589 20.1589 20.2577 20.2577 20.5252 20.5252 20.8151 20.8151 20.9461 20.9461 21.1795 21.1795 21.3949 21.3949 22.2064 22.2064 22.3067 22.3067 22.6004 22.6004 22.7926 22.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.5307 ( 4684 PWs) bands (ev): -47.0877 -47.0877 -47.0869 -47.0869 -40.8954 -40.8954 -40.8688 -40.8688 -40.8590 -40.8590 -40.8516 -40.8516 -20.0998 -20.0998 -20.0905 -20.0905 -16.8094 -16.8094 -16.7955 -16.7955 -16.7644 -16.7644 -16.6729 -16.6729 -14.4534 -14.4534 -14.3764 -14.3764 -14.3285 -14.3285 -14.3094 -14.3094 -14.2959 -14.2959 -14.2423 -14.2423 -14.1763 -14.1763 -14.0803 -14.0803 -11.4663 -11.4663 -11.4463 -11.4463 -11.3877 -11.3877 -11.3424 -11.3424 9.9427 9.9427 10.3650 10.3650 12.9584 12.9584 13.2075 13.2075 14.5794 14.5794 14.8183 14.8183 15.0600 15.0600 15.4734 15.4734 15.5981 15.5981 15.8280 15.8280 16.3525 16.3525 16.3963 16.3963 16.7068 16.7068 16.8733 16.8733 16.9875 16.9875 17.0408 17.0408 17.6500 17.6500 17.8472 17.8472 17.8873 17.8873 18.6286 18.6286 18.6992 18.6992 19.5079 19.5079 20.0808 20.0808 20.2762 20.2762 21.2275 21.2275 21.3863 21.3863 21.6179 21.6179 22.0315 22.0315 22.0866 22.0866 22.4974 22.4974 22.9682 22.9682 23.1221 23.1221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.7961 ( 4690 PWs) bands (ev): -47.0833 -47.0833 -47.0829 -47.0829 -40.8909 -40.8909 -40.8636 -40.8636 -40.8535 -40.8535 -40.8462 -40.8462 -20.1211 -20.1211 -20.0970 -20.0970 -16.8262 -16.8262 -16.8192 -16.8192 -16.7904 -16.7904 -16.7072 -16.7072 -14.4982 -14.4982 -14.4018 -14.4018 -14.3447 -14.3447 -14.3368 -14.3368 -14.3134 -14.3134 -14.2618 -14.2618 -14.1800 -14.1800 -14.0634 -14.0634 -11.5021 -11.5021 -11.4762 -11.4762 -11.4068 -11.4068 -11.3785 -11.3785 10.2307 10.2307 10.7589 10.7589 13.1551 13.1551 13.2876 13.2876 13.9633 13.9633 14.8332 14.8332 15.0027 15.0027 15.2235 15.2235 15.5559 15.5559 15.8493 15.8493 16.4146 16.4146 16.5363 16.5363 16.8339 16.8339 17.0255 17.0255 17.1699 17.1699 17.2131 17.2131 17.4143 17.4143 18.1315 18.1315 18.2067 18.2067 18.4428 18.4428 18.6965 18.6965 19.8263 19.8263 20.0670 20.0670 20.4311 20.4311 20.6492 20.6492 21.5376 21.5376 21.7052 21.7052 22.0741 22.0741 22.0885 22.0885 22.2583 22.2583 23.2574 23.2574 23.5774 23.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9548 0.9548 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 4690 PWs) bands (ev): -47.0948 -47.0948 -47.0948 -47.0948 -40.8920 -40.8920 -40.8920 -40.8920 -40.8642 -40.8642 -40.8642 -40.8642 -20.0705 -20.0705 -20.0705 -20.0705 -16.7737 -16.7737 -16.7737 -16.7737 -16.6617 -16.6617 -16.6617 -16.6617 -14.3695 -14.3695 -14.3695 -14.3695 -14.2683 -14.2683 -14.2683 -14.2683 -14.2052 -14.2052 -14.2052 -14.2052 -14.1517 -14.1517 -14.1517 -14.1517 -11.4530 -11.4530 -11.4530 -11.4530 -11.2598 -11.2598 -11.2598 -11.2598 9.6052 9.6052 9.6052 9.6052 12.9808 12.9808 12.9808 12.9808 13.5441 13.5441 13.5441 13.5441 15.2879 15.2879 15.2879 15.2879 16.3106 16.3106 16.3106 16.3106 16.3529 16.3529 16.3529 16.3529 16.5452 16.5452 16.5452 16.5452 17.9404 17.9404 17.9404 17.9404 18.0888 18.0888 18.0888 18.0888 18.4182 18.4182 18.4182 18.4182 20.0636 20.0636 20.0636 20.0636 20.3135 20.3135 20.3135 20.3135 20.6185 20.6185 20.6185 20.6185 21.0636 21.0636 21.0636 21.0636 21.8643 21.8643 21.8643 21.8643 22.7885 22.7885 22.7886 22.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2654 ( 4692 PWs) bands (ev): -47.0925 -47.0925 -47.0925 -47.0925 -40.8894 -40.8894 -40.8894 -40.8894 -40.8612 -40.8612 -40.8611 -40.8611 -20.0807 -20.0807 -20.0753 -20.0753 -16.7855 -16.7855 -16.7795 -16.7795 -16.6790 -16.6790 -16.6774 -16.6774 -14.3904 -14.3904 -14.3681 -14.3681 -14.2857 -14.2857 -14.2816 -14.2816 -14.2286 -14.2286 -14.2236 -14.2236 -14.1544 -14.1544 -14.1461 -14.1461 -11.4589 -11.4589 -11.4550 -11.4550 -11.3042 -11.3042 -11.2744 -11.2744 9.8198 9.8198 9.8204 9.8204 12.8489 12.8489 12.8512 12.8512 13.8602 13.8602 13.9061 13.9061 15.5860 15.5860 15.6390 15.6390 16.1248 16.1248 16.2105 16.2105 16.3021 16.3021 16.3230 16.3230 16.5892 16.5892 16.6141 16.6141 17.4095 17.4095 17.4180 17.4180 17.8404 17.8404 17.8447 17.8447 18.2925 18.2925 18.2952 18.2952 19.5370 19.5370 19.6961 19.6961 20.4253 20.4253 20.5370 20.5370 20.6910 20.6910 20.8169 20.8169 21.5658 21.5658 21.5858 21.5858 21.9611 21.9611 21.9747 21.9747 22.9380 22.9380 22.9677 22.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.5307 ( 4698 PWs) bands (ev): -47.0873 -47.0873 -47.0873 -47.0873 -40.8832 -40.8832 -40.8832 -40.8832 -40.8545 -40.8545 -40.8544 -40.8544 -20.0985 -20.0985 -20.0918 -20.0918 -16.8077 -16.8077 -16.7998 -16.7998 -16.7176 -16.7176 -16.7154 -16.7154 -14.4207 -14.4207 -14.4060 -14.4060 -14.3200 -14.3200 -14.3123 -14.3123 -14.2633 -14.2633 -14.2583 -14.2583 -14.1482 -14.1482 -14.1383 -14.1383 -11.4657 -11.4657 -11.4638 -11.4638 -11.3717 -11.3717 -11.3408 -11.3408 10.2898 10.2898 10.2916 10.2916 12.6570 12.6570 12.6715 12.6715 14.6889 14.6889 14.7506 14.7506 15.3726 15.3726 15.4654 15.4654 15.9841 15.9841 16.0005 16.0005 16.3295 16.3295 16.3683 16.3683 16.6392 16.6392 16.7326 16.7326 16.9210 16.9210 16.9473 16.9473 17.8570 17.8570 17.8742 17.8742 18.3606 18.3606 18.3881 18.3881 18.5557 18.5557 18.6052 18.6052 20.4978 20.4978 20.4996 20.4996 21.3357 21.3357 21.3939 21.3939 21.8025 21.8025 21.8111 21.8111 22.1705 22.1705 22.1859 22.1859 23.3014 23.3014 23.4648 23.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1356 0.1356 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.7961 ( 4686 PWs) bands (ev): -47.0831 -47.0831 -47.0831 -47.0831 -40.8782 -40.8782 -40.8782 -40.8782 -40.8489 -40.8489 -40.8489 -40.8489 -20.1106 -20.1106 -20.1076 -20.1076 -16.8241 -16.8241 -16.8204 -16.8204 -16.7490 -16.7490 -16.7480 -16.7480 -14.4495 -14.4495 -14.4469 -14.4469 -14.3466 -14.3466 -14.3420 -14.3420 -14.2741 -14.2741 -14.2725 -14.2725 -14.1392 -14.1392 -14.1356 -14.1356 -11.4621 -11.4621 -11.4559 -11.4559 -11.4256 -11.4256 -11.4170 -11.4170 10.5953 10.5953 10.5971 10.5971 12.8530 12.8530 12.8709 12.8709 14.3875 14.3875 14.4042 14.4042 15.5572 15.5572 15.6534 15.6534 15.8122 15.8122 15.8617 15.8617 16.2683 16.2683 16.3518 16.3518 16.7396 16.7396 16.7717 16.7717 17.0277 17.0277 17.0499 17.0499 17.6701 17.6701 17.6719 17.6719 17.9508 17.9508 17.9627 17.9627 19.1890 19.1890 19.2105 19.2105 21.0063 21.0063 21.0215 21.0215 21.5022 21.5022 21.6123 21.6123 21.9646 21.9646 22.0708 22.0708 22.1765 22.1765 22.1855 22.1855 23.0804 23.0804 23.1516 23.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 4668 PWs) bands (ev): -47.0954 -47.0954 -47.0942 -47.0942 -40.8994 -40.8994 -40.8804 -40.8804 -40.8700 -40.8700 -40.8621 -40.8621 -20.0788 -20.0788 -20.0622 -20.0622 -16.7834 -16.7834 -16.7404 -16.7404 -16.7155 -16.7155 -16.6314 -16.6314 -14.3854 -14.3854 -14.3239 -14.3239 -14.3054 -14.3054 -14.2625 -14.2625 -14.2334 -14.2334 -14.1917 -14.1917 -14.1731 -14.1731 -14.1120 -14.1120 -11.4990 -11.4990 -11.4163 -11.4163 -11.2858 -11.2858 -11.2258 -11.2258 9.1399 9.1399 10.3061 10.3061 12.2409 12.2409 12.9194 12.9194 13.5331 13.5331 14.3860 14.3860 14.8136 14.8136 15.5732 15.5732 15.8087 15.8087 16.1373 16.1373 16.6463 16.6463 16.8112 16.8112 16.9456 16.9456 17.0674 17.0674 17.1512 17.1512 17.5561 17.5561 17.7350 17.7350 18.4059 18.4059 18.6453 18.6453 19.1181 19.1181 19.4226 19.4226 19.4833 19.4833 19.9744 19.9744 20.4995 20.4995 20.6501 20.6501 20.6796 20.6796 21.1340 21.1340 21.2455 21.2455 21.4370 21.4370 22.1329 22.1329 22.3942 22.3942 22.8096 22.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1210 0.1210 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2654 ( 4666 PWs) bands (ev): -47.0930 -47.0930 -47.0920 -47.0920 -40.8967 -40.8967 -40.8773 -40.8773 -40.8671 -40.8671 -40.8592 -40.8592 -20.0835 -20.0835 -20.0725 -20.0725 -16.7897 -16.7897 -16.7522 -16.7522 -16.7306 -16.7306 -16.6486 -16.6486 -14.3979 -14.3979 -14.3361 -14.3361 -14.3049 -14.3049 -14.2840 -14.2840 -14.2570 -14.2570 -14.1979 -14.1979 -14.1869 -14.1869 -14.1128 -14.1128 -11.4828 -11.4828 -11.4305 -11.4305 -11.3104 -11.3104 -11.2692 -11.2692 9.4136 9.4136 10.3815 10.3815 12.4257 12.4257 12.8800 12.8800 13.8357 13.8357 14.5451 14.5451 14.9477 14.9477 15.6280 15.6280 16.1077 16.1077 16.1227 16.1227 16.4242 16.4242 16.6406 16.6406 16.7350 16.7350 16.8812 16.8812 17.1164 17.1164 17.3783 17.3783 17.4858 17.4858 18.1734 18.1734 18.2982 18.2982 18.5817 18.5817 18.9854 18.9854 19.4189 19.4189 20.2070 20.2070 20.6862 20.6862 20.8629 20.8629 21.2012 21.2012 21.4183 21.4183 21.4970 21.4970 21.8575 21.8575 22.4771 22.4771 22.6882 22.6882 22.9691 22.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.5307 ( 4678 PWs) bands (ev): -47.0876 -47.0876 -47.0870 -47.0870 -40.8911 -40.8911 -40.8704 -40.8704 -40.8607 -40.8607 -40.8525 -40.8525 -20.0988 -20.0988 -20.0914 -20.0914 -16.8059 -16.8059 -16.7815 -16.7815 -16.7641 -16.7641 -16.6887 -16.6887 -14.4369 -14.4369 -14.3667 -14.3667 -14.3302 -14.3302 -14.3105 -14.3105 -14.2983 -14.2983 -14.2312 -14.2312 -14.1889 -14.1889 -14.1044 -14.1044 -11.4645 -11.4645 -11.4479 -11.4479 -11.3831 -11.3831 -11.3462 -11.3462 10.1069 10.1069 10.4415 10.4415 12.7498 12.7498 12.8800 12.8800 14.3048 14.3048 14.8554 14.8554 14.9177 14.9177 15.6798 15.6798 15.9411 15.9411 16.0146 16.0146 16.3209 16.3209 16.5254 16.5254 16.6278 16.6278 16.8586 16.8586 17.1342 17.1342 17.3720 17.3720 17.4541 17.4541 17.7356 17.7356 17.8449 17.8449 18.2131 18.2131 18.7118 18.7118 18.9737 18.9737 20.4864 20.4864 20.6900 20.6900 21.0483 21.0483 21.4358 21.4358 21.8047 21.8047 22.2012 22.2012 22.4819 22.4819 22.5882 22.5882 22.7663 22.7663 23.0420 23.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2652 0.2652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.7961 ( 4701 PWs) bands (ev): -47.0833 -47.0833 -47.0830 -47.0830 -40.8866 -40.8866 -40.8648 -40.8648 -40.8559 -40.8559 -40.8473 -40.8473 -20.1177 -20.1177 -20.1005 -20.1005 -16.8223 -16.8223 -16.8068 -16.8068 -16.7901 -16.7901 -16.7222 -16.7222 -14.4779 -14.4779 -14.3981 -14.3981 -14.3522 -14.3522 -14.3445 -14.3445 -14.3036 -14.3036 -14.2462 -14.2462 -14.1899 -14.1899 -14.0936 -14.0936 -11.4899 -11.4899 -11.4599 -11.4599 -11.4213 -11.4213 -11.3902 -11.3902 10.3873 10.3873 10.8002 10.8002 12.9014 12.9014 13.0116 13.0116 14.0382 14.0382 14.6414 14.6414 14.9749 14.9749 15.6686 15.6686 15.7273 15.7273 16.0075 16.0075 16.4722 16.4722 16.5868 16.5868 16.7641 16.7641 16.9860 16.9860 17.0342 17.0342 17.1667 17.1667 17.4857 17.4857 17.9055 17.9055 17.9591 17.9591 18.1411 18.1411 18.4218 18.4218 19.5549 19.5549 20.6070 20.6070 20.9499 20.9499 21.2185 21.2185 21.5419 21.5419 21.6442 21.6442 22.2649 22.2649 22.3076 22.3076 22.4427 22.4427 22.9833 22.9833 23.5996 23.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4672 PWs) bands (ev): -47.0948 -47.0948 -47.0948 -47.0948 -40.8898 -40.8898 -40.8898 -40.8898 -40.8662 -40.8662 -40.8662 -40.8662 -20.0705 -20.0705 -20.0705 -20.0705 -16.7596 -16.7596 -16.7596 -16.7596 -16.6747 -16.6747 -16.6747 -16.6747 -14.3489 -14.3489 -14.3489 -14.3489 -14.2732 -14.2732 -14.2732 -14.2732 -14.2235 -14.2235 -14.2235 -14.2235 -14.1507 -14.1507 -14.1507 -14.1507 -11.4619 -11.4619 -11.4619 -11.4619 -11.2515 -11.2515 -11.2515 -11.2515 9.7906 9.7906 9.7906 9.7906 12.2852 12.2852 12.2852 12.2852 13.7848 13.7848 13.7848 13.7848 15.4046 15.4046 15.4046 15.4046 16.1985 16.1985 16.1985 16.1985 16.4939 16.4939 16.4939 16.4939 17.2250 17.2250 17.2250 17.2250 17.7550 17.7550 17.7550 17.7550 17.8790 17.8790 17.8790 17.8790 18.6620 18.6620 18.6620 18.6620 19.5613 19.5613 19.5613 19.5613 20.0930 20.0930 20.0930 20.0930 20.8350 20.8350 20.8350 20.8350 21.2679 21.2679 21.2679 21.2679 21.8464 21.8464 21.8464 21.8464 22.4202 22.4202 22.4202 22.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2654 ( 4684 PWs) bands (ev): -47.0925 -47.0925 -47.0925 -47.0925 -40.8869 -40.8869 -40.8869 -40.8869 -40.8635 -40.8635 -40.8635 -40.8635 -20.0799 -20.0799 -20.0761 -20.0761 -16.7714 -16.7714 -16.7664 -16.7664 -16.6916 -16.6916 -16.6897 -16.6897 -14.3681 -14.3681 -14.3491 -14.3491 -14.2904 -14.2904 -14.2874 -14.2874 -14.2454 -14.2454 -14.2279 -14.2279 -14.1624 -14.1624 -14.1517 -14.1517 -11.4607 -11.4607 -11.4583 -11.4583 -11.2972 -11.2972 -11.2766 -11.2766 9.9873 9.9873 9.9878 9.9878 12.3869 12.3869 12.3869 12.3869 13.9679 13.9679 14.0021 14.0021 15.5661 15.5661 15.6153 15.6153 16.0652 16.0652 16.1119 16.1119 16.4238 16.4238 16.4402 16.4402 17.0307 17.0307 17.0328 17.0328 17.3925 17.3925 17.4159 17.4159 17.8480 17.8480 17.8543 17.8543 18.4145 18.4145 18.4406 18.4406 18.9421 18.9421 18.9909 18.9909 20.3334 20.3334 20.3499 20.3499 21.2112 21.2112 21.2385 21.2385 21.8134 21.8134 21.8447 21.8447 22.0599 22.0599 22.1114 22.1114 22.4255 22.4255 22.4730 22.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.5307 ( 4690 PWs) bands (ev): -47.0873 -47.0873 -47.0873 -47.0873 -40.8806 -40.8806 -40.8806 -40.8806 -40.8570 -40.8570 -40.8570 -40.8570 -20.0975 -20.0975 -20.0927 -20.0927 -16.7948 -16.7948 -16.7880 -16.7880 -16.7292 -16.7292 -16.7265 -16.7265 -14.3997 -14.3997 -14.3882 -14.3882 -14.3272 -14.3272 -14.3191 -14.3191 -14.2648 -14.2648 -14.2550 -14.2550 -14.1638 -14.1638 -14.1543 -14.1543 -11.4568 -11.4568 -11.4561 -11.4561 -11.3759 -11.3759 -11.3519 -11.3519 10.4147 10.4147 10.4160 10.4160 12.5110 12.5110 12.5190 12.5190 14.4447 14.4447 14.5048 14.5048 15.3147 15.3147 15.3531 15.3531 16.0958 16.0958 16.1874 16.1874 16.4868 16.4868 16.5130 16.5130 16.8741 16.8741 16.9406 16.9406 17.0350 17.0350 17.0752 17.0752 17.7255 17.7255 17.7652 17.7652 18.0060 18.0060 18.0181 18.0181 18.4277 18.4277 18.5107 18.5107 20.8089 20.8089 20.8258 20.8258 21.4354 21.4354 21.4611 21.4611 21.9513 21.9513 22.0192 22.0192 22.4852 22.4852 22.5387 22.5387 23.1199 23.1200 23.1857 23.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.7961 ( 4686 PWs) bands (ev): -47.0831 -47.0831 -47.0831 -47.0831 -40.8753 -40.8753 -40.8753 -40.8753 -40.8518 -40.8518 -40.8518 -40.8518 -20.1102 -20.1102 -20.1081 -20.1081 -16.8127 -16.8127 -16.8094 -16.8094 -16.7594 -16.7594 -16.7580 -16.7580 -14.4304 -14.4304 -14.4285 -14.4285 -14.3556 -14.3556 -14.3526 -14.3526 -14.2648 -14.2648 -14.2636 -14.2636 -14.1594 -14.1594 -14.1567 -14.1567 -11.4602 -11.4602 -11.4564 -11.4564 -11.4244 -11.4244 -11.4178 -11.4178 10.7052 10.7052 10.7063 10.7063 12.6834 12.6834 12.6916 12.6916 14.3252 14.3252 14.3440 14.3440 15.3257 15.3257 15.3258 15.3258 16.1760 16.1760 16.2535 16.2535 16.4698 16.4698 16.5078 16.5078 16.8099 16.8099 16.8694 16.8694 17.1279 17.1279 17.1462 17.1462 17.5518 17.5518 17.5702 17.5702 17.7237 17.7237 17.7411 17.7411 18.7896 18.7896 18.8190 18.8190 21.3836 21.3836 21.3939 21.3939 21.5857 21.5857 21.6340 21.6340 21.9941 21.9941 22.0923 22.0923 22.4482 22.4482 22.4562 22.4562 23.0304 23.0304 23.0576 23.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 4676 PWs) bands (ev): -47.0948 -47.0948 -47.0948 -47.0948 -40.8874 -40.8874 -40.8874 -40.8874 -40.8687 -40.8687 -40.8687 -40.8687 -20.0705 -20.0705 -20.0705 -20.0705 -16.7380 -16.7380 -16.7380 -16.7380 -16.6952 -16.6952 -16.6952 -16.6952 -14.3162 -14.3162 -14.3162 -14.3162 -14.2709 -14.2709 -14.2709 -14.2709 -14.2632 -14.2632 -14.2632 -14.2632 -14.1477 -14.1477 -14.1477 -14.1477 -11.4701 -11.4701 -11.4701 -11.4701 -11.2439 -11.2439 -11.2439 -11.2439 10.0439 10.0439 10.0439 10.0439 11.7374 11.7374 11.7374 11.7374 13.8102 13.8102 13.8102 13.8102 15.5409 15.5409 15.5409 15.5409 16.2979 16.2979 16.2979 16.2979 16.6547 16.6547 16.6547 16.6547 17.4899 17.4899 17.4899 17.4899 17.8070 17.8070 17.8070 17.8070 18.0637 18.0637 18.0637 18.0637 18.2640 18.2640 18.2640 18.2640 19.2426 19.2426 19.2426 19.2426 20.5055 20.5055 20.5055 20.5055 20.6314 20.6314 20.6314 20.6314 21.1854 21.1854 21.1854 21.1854 21.7244 21.7244 21.7244 21.7244 22.1073 22.1073 22.1073 22.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0818 0.0818 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2654 ( 4692 PWs) bands (ev): -47.0925 -47.0925 -47.0925 -47.0925 -40.8843 -40.8843 -40.8843 -40.8843 -40.8662 -40.8662 -40.8662 -40.8662 -20.0780 -20.0780 -20.0780 -20.0780 -16.7476 -16.7476 -16.7476 -16.7476 -16.7110 -16.7110 -16.7110 -16.7110 -14.3222 -14.3222 -14.3222 -14.3222 -14.3032 -14.3032 -14.3032 -14.3032 -14.2574 -14.2574 -14.2574 -14.2574 -14.1606 -14.1606 -14.1606 -14.1606 -11.4620 -11.4620 -11.4620 -11.4620 -11.2846 -11.2846 -11.2846 -11.2846 10.2089 10.2089 10.2089 10.2089 11.9382 11.9382 11.9382 11.9382 14.0424 14.0424 14.0424 14.0424 15.6772 15.6772 15.6772 15.6772 15.9045 15.9045 15.9045 15.9045 16.5979 16.5979 16.5979 16.5979 17.4317 17.4317 17.4317 17.4317 17.5636 17.5636 17.5636 17.5636 17.8389 17.8389 17.8389 17.8389 18.3095 18.3095 18.3095 18.3095 18.4472 18.4472 18.4472 18.4472 20.9404 20.9404 20.9404 20.9404 21.0755 21.0755 21.0755 21.0755 21.4523 21.4523 21.4523 21.4523 22.2875 22.2875 22.2875 22.2875 22.4095 22.4095 22.4095 22.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.5307 ( 4704 PWs) bands (ev): -47.0873 -47.0873 -47.0873 -47.0873 -40.8772 -40.8772 -40.8772 -40.8772 -40.8605 -40.8605 -40.8605 -40.8605 -20.0951 -20.0951 -20.0951 -20.0951 -16.7704 -16.7704 -16.7704 -16.7704 -16.7480 -16.7480 -16.7480 -16.7480 -14.3563 -14.3563 -14.3563 -14.3563 -14.3485 -14.3485 -14.3485 -14.3485 -14.2574 -14.2574 -14.2574 -14.2574 -14.1765 -14.1765 -14.1765 -14.1765 -11.4469 -11.4469 -11.4469 -11.4469 -11.3730 -11.3730 -11.3730 -11.3730 10.5697 10.5697 10.5697 10.5697 12.2928 12.2928 12.2928 12.2928 14.6586 14.6586 14.6586 14.6586 14.8234 14.8234 14.8234 14.8234 16.4102 16.4102 16.4102 16.4102 16.6385 16.6385 16.6385 16.6385 17.1055 17.1055 17.1055 17.1055 17.2982 17.2982 17.2982 17.2982 17.4782 17.4782 17.4782 17.4782 17.7884 17.7884 17.7884 17.7884 18.2074 18.2074 18.2074 18.2074 21.2485 21.2485 21.2485 21.2485 21.7265 21.7265 21.7265 21.7265 22.0455 22.0455 22.0455 22.0455 22.5671 22.5671 22.5671 22.5671 23.0221 23.0221 23.0221 23.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.7961 ( 4668 PWs) bands (ev): -47.0831 -47.0831 -47.0831 -47.0831 -40.8712 -40.8712 -40.8712 -40.8712 -40.8557 -40.8557 -40.8557 -40.8557 -20.1091 -20.1091 -20.1091 -20.1091 -16.7879 -16.7879 -16.7879 -16.7879 -16.7808 -16.7808 -16.7808 -16.7808 -14.3910 -14.3910 -14.3910 -14.3910 -14.3845 -14.3845 -14.3845 -14.3845 -14.2458 -14.2458 -14.2458 -14.2458 -14.1869 -14.1869 -14.1869 -14.1869 -11.4576 -11.4576 -11.4576 -11.4576 -11.4209 -11.4209 -11.4209 -11.4209 10.8407 10.8407 10.8407 10.8407 12.4657 12.4657 12.4657 12.4657 14.3536 14.3536 14.3536 14.3536 15.2172 15.2172 15.2172 15.2172 16.1543 16.1543 16.1543 16.1543 16.7012 16.7012 16.7012 16.7012 17.1613 17.1613 17.1613 17.1613 17.2928 17.2928 17.2928 17.2928 17.4573 17.4573 17.4573 17.4573 17.7740 17.7740 17.7740 17.7740 18.0398 18.0398 18.0398 18.0398 21.6090 21.6090 21.6090 21.6090 22.0003 22.0003 22.0003 22.0003 22.1061 22.1061 22.1061 22.1061 22.6481 22.6481 22.6481 22.6481 22.7553 22.7553 22.7553 22.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20.4726 ev ! total energy = -865.05807674 Ry Harris-Foulkes estimate = -865.05807674 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.81269653 Ry hartree contribution = 107.30832037 Ry xc contribution = -171.97804912 Ry ewald contribution = -702.57536958 Ry smearing contrib. (-TS) = -0.00028188 Ry convergence has been achieved in 9 iterations Writing output data file TaxBMox2.save init_run : 2.76s CPU 2.86s WALL ( 1 calls) electrons : 72.70s CPU 73.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.44s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.48s CPU 63.29s WALL ( 10 calls) sum_band : 9.13s CPU 9.24s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.04s CPU 1.07s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.17s WALL ( 504 calls) cegterg : 60.25s CPU 60.97s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.87s WALL ( 240 calls) addusdens : 0.63s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 33.18s CPU 33.50s WALL ( 1022 calls) s_psi : 3.84s CPU 3.82s WALL ( 1022 calls) g_psi : 0.06s CPU 0.07s WALL ( 758 calls) cdiaghg : 18.72s CPU 18.94s WALL ( 974 calls) cegterg:over : 2.46s CPU 2.46s WALL ( 758 calls) cegterg:upda : 1.82s CPU 1.85s WALL ( 758 calls) cegterg:last : 0.72s CPU 0.73s WALL ( 240 calls) cdiaghg:chol : 1.04s CPU 1.14s WALL ( 974 calls) cdiaghg:inve : 0.81s CPU 0.85s WALL ( 974 calls) cdiaghg:para : 1.58s CPU 1.54s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 24.82s CPU 25.32s WALL ( 1022 calls) h_psi:vnl : 8.16s CPU 8.04s WALL ( 1022 calls) add_vuspsi : 4.44s CPU 4.34s WALL ( 1022 calls) General routines calbec : 5.12s CPU 5.09s WALL ( 1262 calls) fft : 0.13s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 27.86s CPU 28.38s WALL ( 343524 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 10.68s CPU 11.02s WALL ( 343908 calls) PWSCF : 1m19.94s CPU 1m22.21s WALL This run was terminated on: 13:20:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=