Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:40:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file 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 87 49 14 2087 883 142 Max 89 50 15 2090 895 145 Sum 3173 1789 529 75159 32007 5143 bravais-lattice index = 14 lattice parameter (alat) = 11.0814 a.u. unit-cell volume = 759.7367 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 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)= 11.081353 celldm(2)= 1.000000 celldm(3)= 0.558322 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 0.558322 ) 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 1.791081 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Fe 8.00 55.84500 Fe( 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 0.2558687), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5117375), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7676062), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2558687), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5117375), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7676062), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2558687), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5117375), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7676062), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2558687), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5117375), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7676062), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2558687), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5117375), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7676062), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2558687), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5117375), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7676062), 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: 75159 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 32007 G-vectors FFT dimensions: ( 48, 48, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 238, 96) NL pseudopotentials 0.47 Mb ( 119, 260) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 2088) G-vector shells 0.01 Mb ( 979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 238, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.76 Mb ( 260, 2, 96) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 79.99449, renormalised to 80.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -709.75210263 Ry Harris-Foulkes estimate = -711.01550423 Ry estimated scf accuracy < 1.62585903 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.8 total cpu time spent up to now is 16.5 secs total energy = -708.21395536 Ry Harris-Foulkes estimate = -712.69148802 Ry estimated scf accuracy < 18.72903544 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.4 total cpu time spent up to now is 23.3 secs total energy = -709.69335962 Ry Harris-Foulkes estimate = -711.44566361 Ry estimated scf accuracy < 12.35676130 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs total energy = -710.60535158 Ry Harris-Foulkes estimate = -710.63242658 Ry estimated scf accuracy < 0.26309270 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 1.4 total cpu time spent up to now is 32.8 secs total energy = -710.61205394 Ry Harris-Foulkes estimate = -710.61700291 Ry estimated scf accuracy < 0.02310121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 3.5 total cpu time spent up to now is 38.0 secs total energy = -710.61607718 Ry Harris-Foulkes estimate = -710.61677936 Ry estimated scf accuracy < 0.00568392 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 1.8 total cpu time spent up to now is 42.1 secs total energy = -710.61628400 Ry Harris-Foulkes estimate = -710.61640682 Ry estimated scf accuracy < 0.00077187 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 4.2 total cpu time spent up to now is 47.3 secs total energy = -710.61638048 Ry Harris-Foulkes estimate = -710.61638728 Ry estimated scf accuracy < 0.00004941 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 3.3 total cpu time spent up to now is 52.5 secs total energy = -710.61638946 Ry Harris-Foulkes estimate = -710.61638966 Ry estimated scf accuracy < 0.00000092 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -710.61638982 Ry Harris-Foulkes estimate = -710.61638985 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 64.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4017 PWs) bands (ev): -49.9749 -49.9749 -49.9376 -49.9376 -49.9376 -49.9376 -49.9261 -49.9261 -22.9056 -22.9056 -22.8773 -22.8773 -22.8693 -22.8693 -22.7529 -22.7529 -14.4806 -14.4806 -14.4212 -14.4212 -14.3441 -14.3441 -14.1733 -14.1733 -14.0983 -14.0983 -14.0766 -14.0766 -13.9788 -13.9788 -13.8692 -13.8692 5.6401 5.6401 8.1857 8.1857 9.9140 9.9140 9.9806 9.9806 12.0757 12.0757 12.5070 12.5070 13.4654 13.4654 13.5163 13.5163 13.5502 13.5502 13.7952 13.7952 13.8148 13.8148 14.0283 14.0283 14.7720 14.7720 14.8228 14.8228 15.3432 15.3432 15.6336 15.6336 16.0854 16.0854 16.2543 16.2543 16.2699 16.2699 16.3166 16.3166 16.4766 16.4766 16.5395 16.5395 16.6295 16.6295 17.5439 17.5439 18.0813 18.0813 18.4791 18.4791 18.6328 18.6328 18.6328 18.6328 19.1916 19.1916 19.4785 19.4785 19.7984 19.7984 20.0501 20.0501 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 0.0000 0.0000 0.0000 0.0000 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 0.2559 ( 3989 PWs) bands (ev): -49.9731 -49.9731 -49.9359 -49.9359 -49.9359 -49.9359 -49.9243 -49.9243 -22.9120 -22.9120 -22.8835 -22.8835 -22.8753 -22.8753 -22.7614 -22.7614 -14.4882 -14.4882 -14.4144 -14.4144 -14.3458 -14.3458 -14.2119 -14.2119 -14.1265 -14.1265 -14.1194 -14.1194 -14.0009 -14.0009 -13.8645 -13.8645 5.9898 5.9898 8.1219 8.1219 10.2207 10.2207 10.2978 10.2978 12.1217 12.1217 12.4422 12.4422 13.2615 13.2615 13.3363 13.3363 13.5131 13.5131 13.5761 13.5761 13.9007 13.9007 14.1903 14.1903 14.7212 14.7212 14.8272 14.8272 14.9363 14.9363 15.5064 15.5064 15.5159 15.5159 15.6269 15.6269 15.6918 15.6918 16.0980 16.0980 17.0110 17.0110 17.0540 17.0540 18.0017 18.0017 18.0610 18.0610 18.1322 18.1322 18.1804 18.1804 18.3130 18.3130 18.3977 18.3977 18.8939 18.8939 19.2007 19.2007 20.2921 20.2921 20.5495 20.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5117 ( 3981 PWs) bands (ev): -49.9690 -49.9690 -49.9320 -49.9320 -49.9320 -49.9320 -49.9204 -49.9204 -22.9267 -22.9267 -22.8978 -22.8978 -22.8892 -22.8892 -22.7804 -22.7804 -14.5121 -14.5121 -14.4007 -14.4007 -14.3648 -14.3648 -14.2972 -14.2972 -14.2173 -14.2173 -14.1673 -14.1673 -14.0422 -14.0422 -13.8539 -13.8539 6.9385 6.9385 7.8800 7.8800 10.8893 10.8893 10.9847 10.9847 11.6906 11.6906 12.5434 12.5434 12.9085 12.9085 12.9309 12.9309 12.9781 12.9781 13.0566 13.0566 14.3823 14.3823 14.4617 14.4617 14.5689 14.5689 14.7512 14.7512 14.8065 14.8065 15.3794 15.3794 15.5044 15.5044 15.7129 15.7129 15.9504 15.9504 15.9624 15.9624 16.6959 16.6959 16.8345 16.8345 17.9221 17.9221 18.1300 18.1300 18.2776 18.2776 18.4132 18.4132 18.5551 18.5551 18.6571 18.6571 19.1929 19.1929 19.3116 19.3116 19.4452 19.4452 19.5355 19.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7676 ( 3966 PWs) bands (ev): -49.9658 -49.9658 -49.9289 -49.9289 -49.9289 -49.9289 -49.9173 -49.9173 -22.9385 -22.9385 -22.9094 -22.9094 -22.9003 -22.9003 -22.7960 -22.7960 -14.5379 -14.5379 -14.3977 -14.3977 -14.3936 -14.3936 -14.3641 -14.3641 -14.2876 -14.2876 -14.1824 -14.1824 -14.0665 -14.0665 -13.8454 -13.8454 7.6362 7.6362 8.1583 8.1583 10.4152 10.4152 11.2801 11.2801 11.3330 11.3330 12.0504 12.0504 12.7808 12.7808 12.9768 12.9768 13.0970 13.0970 13.7706 13.7706 14.3092 14.3092 14.4644 14.4644 14.7236 14.7236 14.7415 14.7415 14.8427 14.8427 15.3458 15.3458 15.5187 15.5187 15.8257 15.8257 16.3703 16.3703 16.4394 16.4394 16.5897 16.5897 16.9052 16.9052 17.3067 17.3067 17.6198 17.6198 17.8874 17.8874 18.0594 18.0594 18.2060 18.2060 18.4190 18.4190 18.9293 18.9293 19.8387 19.8387 20.0685 20.0685 20.5302 20.5302 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 0.1338 0.1338 0.0000 0.0000 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 ( 4004 PWs) bands (ev): -49.9700 -49.9700 -49.9443 -49.9443 -49.9353 -49.9353 -49.9265 -49.9265 -22.9050 -22.9050 -22.8800 -22.8800 -22.8508 -22.8508 -22.7683 -22.7683 -14.4792 -14.4792 -14.4007 -14.4007 -14.3101 -14.3101 -14.1575 -14.1575 -14.1024 -14.1024 -14.0752 -14.0752 -14.0037 -14.0037 -13.9209 -13.9209 5.9187 5.9187 7.6236 7.6236 10.1553 10.1553 10.3175 10.3175 11.7367 11.7367 11.8557 11.8557 13.2311 13.2311 13.6419 13.6419 13.6562 13.6562 14.0168 14.0168 14.2726 14.2726 14.6249 14.6249 14.8171 14.8171 14.9974 14.9974 15.0776 15.0776 15.4377 15.4377 15.5735 15.5735 16.1313 16.1313 16.2895 16.2895 16.4127 16.4127 16.5050 16.5050 16.7538 16.7538 17.2798 17.2798 17.5306 17.5306 17.9077 17.9077 18.1933 18.1933 18.4316 18.4316 18.5229 18.5229 19.2352 19.2352 19.5181 19.5181 19.8811 19.8811 20.4920 20.4920 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 0.0337 0.0337 0.0000 0.0000 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 0.2559 ( 4001 PWs) bands (ev): -49.9682 -49.9682 -49.9426 -49.9426 -49.9336 -49.9336 -49.9248 -49.9248 -22.9114 -22.9114 -22.8862 -22.8862 -22.8574 -22.8574 -22.7765 -22.7765 -14.4829 -14.4829 -14.3977 -14.3977 -14.3176 -14.3176 -14.1936 -14.1936 -14.1419 -14.1419 -14.1032 -14.1032 -14.0254 -14.0254 -13.9174 -13.9174 6.2500 6.2500 7.7342 7.7342 10.3764 10.3764 10.4614 10.4614 11.6690 11.6690 11.9353 11.9353 13.3308 13.3308 13.5398 13.5398 13.8212 13.8212 13.8721 13.8721 14.0467 14.0467 14.3681 14.3681 14.7344 14.7344 14.7864 14.7864 15.0828 15.0828 15.2305 15.2305 15.4422 15.4422 15.8156 15.8156 15.9760 15.9760 16.0290 16.0290 16.8309 16.8309 16.9685 16.9685 17.7360 17.7360 17.8383 17.8383 17.9540 17.9540 18.1162 18.1162 18.3495 18.3495 18.5001 18.5001 18.9329 18.9329 19.3701 19.3701 20.1420 20.1420 20.5001 20.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8507 0.8507 0.0012 0.0012 0.0000 0.0000 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 0.5117 ( 3989 PWs) bands (ev): -49.9642 -49.9642 -49.9387 -49.9387 -49.9297 -49.9297 -49.9209 -49.9209 -22.9257 -22.9257 -22.9003 -22.9003 -22.8724 -22.8724 -22.7949 -22.7949 -14.4997 -14.4997 -14.3961 -14.3961 -14.3502 -14.3502 -14.2685 -14.2685 -14.2327 -14.2327 -14.1452 -14.1452 -14.0635 -14.0635 -13.9074 -13.9074 7.1290 7.1290 7.8282 7.8282 10.5629 10.5629 10.7614 10.7614 11.7843 11.7843 12.5049 12.5049 12.6280 12.6280 13.0859 13.0859 13.3892 13.3892 13.7819 13.7819 14.2117 14.2117 14.3854 14.3854 14.5220 14.5220 14.8281 14.8281 14.9866 14.9866 15.1079 15.1079 15.6456 15.6456 15.6948 15.6948 15.7309 15.7309 15.9822 15.9822 16.4037 16.4037 16.6948 16.6948 17.8194 17.8194 17.9747 17.9747 18.1215 18.1215 18.1878 18.1878 18.3940 18.3940 18.8232 18.8232 19.0979 19.0979 19.3993 19.3993 19.8905 19.8905 20.5016 20.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.7676 ( 3995 PWs) bands (ev): -49.9611 -49.9611 -49.9356 -49.9356 -49.9267 -49.9267 -49.9178 -49.9178 -22.9373 -22.9373 -22.9118 -22.9118 -22.8846 -22.8846 -22.8099 -22.8099 -14.5223 -14.5223 -14.4100 -14.4100 -14.3912 -14.3912 -14.3201 -14.3201 -14.2964 -14.2964 -14.1619 -14.1619 -14.0828 -14.0828 -13.8986 -13.8986 7.7529 7.7529 8.1542 8.1542 10.4906 10.4906 10.9517 10.9517 11.2226 11.2226 12.4894 12.4894 12.6154 12.6154 12.9277 12.9277 13.5205 13.5205 13.9215 13.9215 14.1957 14.1957 14.3818 14.3818 14.6912 14.6912 14.7698 14.7698 14.9550 14.9550 15.1668 15.1668 15.4729 15.4729 15.7886 15.7886 15.9818 15.9818 16.0457 16.0457 16.2884 16.2884 16.6902 16.6902 17.5265 17.5265 17.6693 17.6693 17.9087 17.9087 18.0514 18.0514 18.2276 18.2276 18.9154 18.9154 19.6116 19.6116 19.9394 19.9394 20.3815 20.3815 20.7040 20.7040 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 0.0313 0.0313 0.0000 0.0000 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 ( 4000 PWs) bands (ev): -49.9578 -49.9578 -49.9578 -49.9578 -49.9303 -49.9303 -49.9303 -49.9303 -22.8944 -22.8944 -22.8944 -22.8944 -22.8073 -22.8073 -22.8073 -22.8073 -14.4415 -14.4415 -14.4415 -14.4415 -14.1863 -14.1863 -14.1863 -14.1863 -14.0953 -14.0953 -14.0953 -14.0953 -14.0058 -14.0058 -14.0058 -14.0058 6.6666 6.6666 6.6666 6.6666 10.7381 10.7381 10.7381 10.7381 11.0981 11.0981 11.0981 11.0981 13.5957 13.5957 13.5957 13.5957 14.1224 14.1224 14.1224 14.1224 14.4119 14.4119 14.4119 14.4119 14.6729 14.6729 14.6729 14.6729 15.6919 15.6919 15.6919 15.6919 15.7752 15.7752 15.7752 15.7752 16.0787 16.0787 16.0787 16.0787 16.8051 16.8051 16.8051 16.8051 17.7693 17.7693 17.7693 17.7693 17.8767 17.8767 17.8767 17.8767 17.9770 17.9770 17.9770 17.9770 20.2239 20.2239 20.2239 20.2239 20.3655 20.3655 20.3655 20.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9989 0.9989 0.2539 0.2539 0.2539 0.2539 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2559 ( 4016 PWs) bands (ev): -49.9561 -49.9561 -49.9561 -49.9561 -49.9286 -49.9286 -49.9286 -49.9286 -22.9012 -22.9012 -22.9001 -22.9001 -22.8152 -22.8152 -22.8143 -22.8143 -14.4436 -14.4436 -14.4412 -14.4412 -14.2123 -14.2123 -14.2113 -14.2113 -14.1260 -14.1260 -14.1243 -14.1243 -14.0160 -14.0160 -14.0132 -14.0132 6.9287 6.9287 6.9352 6.9352 10.8050 10.8050 10.8124 10.8124 11.1417 11.1417 11.1613 11.1613 13.7220 13.7220 13.7380 13.7380 13.9680 13.9680 14.0276 14.0276 14.3172 14.3172 14.3448 14.3448 14.5961 14.5961 14.6307 14.6307 15.3008 15.3008 15.3530 15.3530 15.6200 15.6200 15.6298 15.6298 15.9958 15.9958 16.0005 16.0005 16.7882 16.7882 16.8091 16.8091 17.5605 17.5605 17.5707 17.5707 17.9282 17.9282 17.9435 17.9435 18.3772 18.3772 18.4788 18.4788 19.3427 19.3427 19.4873 19.4873 20.2440 20.2440 20.3128 20.3129 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 0.0077 0.0077 0.0025 0.0025 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 0.5117 ( 4016 PWs) bands (ev): -49.9522 -49.9522 -49.9522 -49.9522 -49.9247 -49.9247 -49.9247 -49.9247 -22.9155 -22.9155 -22.9141 -22.9141 -22.8321 -22.8321 -22.8310 -22.8310 -14.4553 -14.4553 -14.4512 -14.4512 -14.2830 -14.2830 -14.2803 -14.2803 -14.1820 -14.1820 -14.1809 -14.1809 -14.0205 -14.0205 -14.0183 -14.0183 7.5449 7.5449 7.5495 7.5495 10.4198 10.4198 10.4233 10.4233 12.1180 12.1180 12.1545 12.1545 12.9048 12.9048 12.9485 12.9485 14.0117 14.0117 14.0147 14.0147 14.2823 14.2823 14.2868 14.2868 14.6028 14.6028 14.6862 14.6862 14.8848 14.8848 14.9604 14.9604 15.6757 15.6757 15.7162 15.7162 15.9055 15.9055 15.9160 15.9160 16.2408 16.2408 16.2461 16.2461 17.6807 17.6807 17.7169 17.7169 18.0087 18.0087 18.0243 18.0243 18.8941 18.8941 18.9014 18.9014 19.2087 19.2087 19.3644 19.3644 20.3438 20.3438 20.3989 20.3989 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 0.0000 0.0000 0.0000 0.0000 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 0.7676 ( 4006 PWs) bands (ev): -49.9490 -49.9490 -49.9490 -49.9490 -49.9216 -49.9216 -49.9216 -49.9216 -22.9265 -22.9265 -22.9259 -22.9259 -22.8454 -22.8454 -22.8449 -22.8449 -14.4746 -14.4746 -14.4723 -14.4723 -14.3446 -14.3446 -14.3431 -14.3431 -14.2127 -14.2127 -14.2126 -14.2126 -14.0158 -14.0158 -14.0152 -14.0152 8.0069 8.0069 8.0076 8.0076 10.5969 10.5969 10.6005 10.6005 11.6908 11.6908 11.7020 11.7020 13.2032 13.2032 13.2155 13.2155 13.7781 13.7781 13.8036 13.8036 14.2137 14.2137 14.2604 14.2604 14.5511 14.5511 14.6420 14.6420 15.0102 15.0102 15.0928 15.0928 15.6324 15.6324 15.6570 15.6570 15.7716 15.7716 15.7775 15.7775 16.2018 16.2018 16.2169 16.2169 17.5330 17.5330 17.5453 17.5453 17.9427 17.9427 17.9706 17.9706 19.3903 19.3903 19.3984 19.3984 19.7587 19.7587 19.9166 19.9166 20.4800 20.4800 20.5645 20.5645 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 0.0026 0.0026 0.0003 0.0003 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 ( 4011 PWs) bands (ev): -49.9656 -49.9656 -49.9447 -49.9447 -49.9377 -49.9377 -49.9282 -49.9282 -22.9002 -22.9002 -22.8712 -22.8712 -22.8495 -22.8495 -22.7825 -22.7825 -14.4592 -14.4592 -14.3586 -14.3586 -14.3108 -14.3108 -14.1547 -14.1547 -14.1090 -14.1090 -14.0659 -14.0659 -14.0398 -14.0398 -13.9596 -13.9596 6.1716 6.1716 7.4422 7.4422 9.6303 9.6303 10.7005 10.7005 11.1149 11.1149 12.5478 12.5478 12.8030 12.8030 13.8098 13.8098 13.8791 13.8791 14.0785 14.0785 14.6370 14.6370 14.7691 14.7691 14.9214 14.9214 15.0318 15.0318 15.0875 15.0875 15.3657 15.3657 15.5667 15.5667 15.9373 15.9373 16.2876 16.2876 16.3353 16.3353 16.6594 16.6594 16.9521 16.9521 17.1109 17.1109 17.3353 17.3353 17.9469 17.9469 18.0427 18.0427 18.0736 18.0736 18.2739 18.2739 19.4287 19.4287 19.5972 19.5972 20.2243 20.2243 20.4829 20.4829 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 0.0019 0.0019 0.0000 0.0000 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 0.2559 ( 4010 PWs) bands (ev): -49.9639 -49.9639 -49.9430 -49.9430 -49.9360 -49.9360 -49.9264 -49.9264 -22.9065 -22.9065 -22.8777 -22.8777 -22.8562 -22.8562 -22.7903 -22.7903 -14.4617 -14.4617 -14.3563 -14.3563 -14.3201 -14.3201 -14.1913 -14.1913 -14.1500 -14.1500 -14.0902 -14.0902 -14.0580 -14.0580 -13.9601 -13.9601 6.4837 6.4837 7.5885 7.5885 9.9094 9.9094 10.7709 10.7709 11.1515 11.1515 12.6237 12.6237 12.7350 12.7350 13.7259 13.7259 13.9585 13.9585 14.0662 14.0662 14.2057 14.2057 14.6506 14.6506 14.7153 14.7153 14.8557 14.8557 14.9720 14.9720 15.3451 15.3451 15.3954 15.3954 15.8303 15.8303 16.0522 16.0522 16.1222 16.1222 16.8461 16.8461 16.9682 16.9682 17.1649 17.1649 17.6443 17.6443 17.8295 17.8295 18.0170 18.0170 18.2990 18.2990 18.4853 18.4853 19.0320 19.0320 19.5777 19.5777 20.2741 20.2741 20.4995 20.4995 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 0.9158 0.9158 0.0000 0.0000 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 0.5117 ( 3999 PWs) bands (ev): -49.9599 -49.9599 -49.9391 -49.9391 -49.9321 -49.9321 -49.9226 -49.9226 -22.9208 -22.9208 -22.8925 -22.8925 -22.8711 -22.8711 -22.8081 -22.8081 -14.4766 -14.4766 -14.3590 -14.3590 -14.3542 -14.3542 -14.2662 -14.2662 -14.2413 -14.2413 -14.1304 -14.1304 -14.0900 -14.0900 -13.9534 -13.9534 7.2914 7.2914 7.8095 7.8095 10.4751 10.4751 10.5297 10.5297 11.6862 11.6862 12.3633 12.3633 12.7806 12.7806 13.3580 13.3580 13.5998 13.5998 13.9418 13.9418 14.1426 14.1426 14.4238 14.4238 14.5355 14.5355 14.8588 14.8588 15.0266 15.0266 15.2672 15.2672 15.5088 15.5088 15.5808 15.5808 15.6838 15.6838 15.8865 15.8865 16.3292 16.3292 16.4460 16.4460 17.6480 17.6480 17.8803 17.8803 17.9834 17.9834 18.2520 18.2520 18.5169 18.5169 18.8776 18.8776 19.2245 19.2245 19.5957 19.5957 20.0096 20.0096 20.6874 20.6875 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 0.2072 0.2072 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 k = 0.2500 0.2500 0.7676 ( 3988 PWs) bands (ev): -49.9567 -49.9567 -49.9361 -49.9361 -49.9290 -49.9290 -49.9194 -49.9194 -22.9324 -22.9324 -22.9045 -22.9045 -22.8833 -22.8833 -22.8225 -22.8225 -14.4989 -14.4989 -14.3992 -14.3992 -14.3784 -14.3784 -14.3181 -14.3181 -14.2977 -14.2977 -14.1493 -14.1493 -14.1037 -14.1037 -13.9452 -13.9452 7.8505 7.8505 8.1536 8.1536 10.5522 10.5522 10.7871 10.7871 11.2364 11.2364 12.1677 12.1677 12.8056 12.8056 13.4599 13.4599 13.7575 13.7575 13.7955 13.7955 14.0742 14.0742 14.4837 14.4837 14.6530 14.6530 14.7381 14.7381 15.0868 15.0868 15.1548 15.1548 15.2365 15.2365 15.6567 15.6567 15.7727 15.7727 15.8545 15.8545 16.0420 16.0420 16.4657 16.4657 17.5178 17.5178 17.5939 17.5939 17.9160 17.9160 18.0129 18.0129 18.6458 18.6458 19.2713 19.2713 19.8507 19.8507 20.1505 20.1505 20.3865 20.3865 20.7897 20.7897 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 0.0186 0.0186 0.0000 0.0000 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 ( 4008 PWs) bands (ev): -49.9548 -49.9548 -49.9548 -49.9548 -49.9334 -49.9334 -49.9334 -49.9334 -22.8841 -22.8841 -22.8841 -22.8841 -22.8172 -22.8172 -22.8172 -22.8172 -14.4001 -14.4001 -14.4001 -14.4001 -14.1999 -14.1999 -14.1999 -14.1999 -14.1106 -14.1106 -14.1106 -14.1106 -14.0222 -14.0222 -14.0222 -14.0222 6.8140 6.8140 6.8140 6.8140 9.8714 9.8714 9.8714 9.8714 11.8053 11.8053 11.8053 11.8053 13.6483 13.6483 13.6483 13.6483 14.2287 14.2287 14.2287 14.2287 14.2798 14.2798 14.2798 14.2798 15.2163 15.2163 15.2163 15.2163 15.5586 15.5586 15.5586 15.5586 15.6853 15.6853 15.6853 15.6853 16.3915 16.3915 16.3915 16.3915 16.5152 16.5152 16.5152 16.5152 17.2811 17.2811 17.2811 17.2811 17.6667 17.6667 17.6667 17.6667 18.1392 18.1392 18.1392 18.1392 20.1262 20.1262 20.1262 20.1262 20.3073 20.3073 20.3073 20.3073 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 0.0000 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 0.2559 ( 4016 PWs) bands (ev): -49.9530 -49.9530 -49.9530 -49.9530 -49.9317 -49.9317 -49.9317 -49.9317 -22.8910 -22.8910 -22.8901 -22.8901 -22.8249 -22.8249 -22.8241 -22.8241 -14.4028 -14.4028 -14.4005 -14.4005 -14.2211 -14.2211 -14.2192 -14.2192 -14.1420 -14.1420 -14.1397 -14.1397 -14.0363 -14.0363 -14.0339 -14.0339 7.0587 7.0587 7.0637 7.0637 10.0707 10.0707 10.0774 10.0774 11.7945 11.7945 11.8064 11.8064 13.4715 13.4715 13.4720 13.4720 14.1647 14.1647 14.2066 14.2066 14.3154 14.3154 14.3348 14.3348 14.9360 14.9360 14.9391 14.9391 15.2949 15.2949 15.3398 15.3398 15.6587 15.6587 15.6637 15.6637 16.1041 16.1041 16.1140 16.1140 16.6335 16.6335 16.6694 16.6694 17.1913 17.1913 17.2593 17.2593 17.9666 17.9666 17.9695 17.9695 18.2611 18.2611 18.3091 18.3091 19.5451 19.5451 19.6022 19.6022 20.2440 20.2440 20.2451 20.2451 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 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5117 ( 4012 PWs) bands (ev): -49.9491 -49.9491 -49.9491 -49.9491 -49.9278 -49.9278 -49.9278 -49.9278 -22.9057 -22.9057 -22.9046 -22.9046 -22.8413 -22.8413 -22.8403 -22.8403 -14.4179 -14.4179 -14.4139 -14.4139 -14.2863 -14.2863 -14.2829 -14.2829 -14.1937 -14.1937 -14.1921 -14.1921 -14.0470 -14.0470 -14.0451 -14.0451 7.6237 7.6237 7.6268 7.6268 10.3247 10.3247 10.3283 10.3283 11.9837 11.9837 12.0167 12.0167 13.0328 13.0328 13.1157 13.1157 13.8904 13.8904 13.9590 13.9590 14.4882 14.4882 14.5123 14.5123 14.7490 14.7490 14.8140 14.8140 14.9244 14.9244 15.0177 15.0177 15.5545 15.5545 15.5871 15.5871 15.8191 15.8191 15.8332 15.8332 16.0832 16.0832 16.1026 16.1026 17.6922 17.6922 17.7231 17.7231 18.0112 18.0112 18.0282 18.0282 18.8406 18.8406 18.8915 18.8915 19.4766 19.4766 19.5429 19.5429 20.1992 20.1992 20.2582 20.2582 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 0.0000 0.0000 0.0000 0.0000 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 0.7676 ( 4002 PWs) bands (ev): -49.9460 -49.9460 -49.9460 -49.9460 -49.9246 -49.9246 -49.9246 -49.9246 -22.9172 -22.9172 -22.9167 -22.9167 -22.8543 -22.8543 -22.8538 -22.8538 -14.4425 -14.4425 -14.4404 -14.4404 -14.3465 -14.3465 -14.3450 -14.3450 -14.2177 -14.2177 -14.2175 -14.2175 -14.0446 -14.0446 -14.0440 -14.0440 8.0509 8.0509 8.0514 8.0514 10.5757 10.5757 10.5835 10.5835 11.6565 11.6565 11.6982 11.6982 13.2210 13.2210 13.2715 13.2715 13.9349 13.9349 13.9926 13.9926 14.3484 14.3484 14.4602 14.4602 14.5990 14.5990 14.6061 14.6061 14.9144 14.9144 14.9709 14.9709 15.5031 15.5031 15.5035 15.5035 15.6004 15.6004 15.6136 15.6136 15.9962 15.9962 16.0214 16.0214 17.5372 17.5372 17.5378 17.5378 17.9081 17.9081 17.9253 17.9253 19.5430 19.5430 19.5692 19.5692 19.9108 19.9108 20.0124 20.0124 20.5234 20.5234 20.6331 20.6331 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 0.0326 0.0326 0.0095 0.0095 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 ( 4008 PWs) bands (ev): -49.9503 -49.9503 -49.9503 -49.9503 -49.9378 -49.9378 -49.9378 -49.9378 -22.8689 -22.8689 -22.8689 -22.8689 -22.8320 -22.8320 -22.8320 -22.8320 -14.3279 -14.3279 -14.3279 -14.3279 -14.2536 -14.2536 -14.2536 -14.2536 -14.1161 -14.1161 -14.1161 -14.1161 -14.0389 -14.0389 -14.0389 -14.0389 6.9933 6.9933 6.9933 6.9933 9.3667 9.3667 9.3667 9.3667 12.0872 12.0872 12.0872 12.0872 13.9657 13.9657 13.9657 13.9657 13.9901 13.9901 13.9901 13.9901 14.3558 14.3558 14.3558 14.3558 15.5895 15.5895 15.5895 15.5895 15.5987 15.5987 15.5987 15.5987 15.9465 15.9465 15.9465 15.9465 16.0965 16.0965 16.0965 16.0965 16.4132 16.4132 16.4132 16.4132 16.9718 16.9718 16.9718 16.9718 17.3462 17.3462 17.3462 17.3462 18.3380 18.3380 18.3380 18.3380 20.0059 20.0059 20.0059 20.0059 20.2039 20.2039 20.2039 20.2039 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 0.0000 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 0.2559 ( 4004 PWs) bands (ev): -49.9486 -49.9486 -49.9486 -49.9486 -49.9361 -49.9361 -49.9361 -49.9361 -22.8757 -22.8757 -22.8757 -22.8757 -22.8388 -22.8388 -22.8388 -22.8388 -14.3285 -14.3285 -14.3285 -14.3285 -14.2688 -14.2688 -14.2688 -14.2688 -14.1482 -14.1482 -14.1482 -14.1482 -14.0558 -14.0558 -14.0558 -14.0558 7.2141 7.2141 7.2141 7.2141 9.6383 9.6383 9.6383 9.6383 12.2211 12.2211 12.2211 12.2211 13.1369 13.1369 13.1369 13.1369 14.1941 14.1941 14.1941 14.1941 14.5071 14.5071 14.5071 14.5071 15.3665 15.3665 15.3665 15.3665 15.4601 15.4601 15.4601 15.4601 15.7786 15.7786 15.7786 15.7786 15.9863 15.9863 15.9863 15.9863 16.0673 16.0673 16.0673 16.0673 17.5165 17.5165 17.5165 17.5165 17.6815 17.6815 17.6815 17.6815 18.3285 18.3285 18.3285 18.3285 19.5157 19.5157 19.5157 19.5157 20.2458 20.2458 20.2458 20.2458 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 0.0000 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 0.5117 ( 3976 PWs) bands (ev): -49.9447 -49.9447 -49.9447 -49.9447 -49.9321 -49.9321 -49.9321 -49.9321 -22.8911 -22.8911 -22.8911 -22.8911 -22.8543 -22.8543 -22.8543 -22.8543 -14.3462 -14.3462 -14.3462 -14.3462 -14.3197 -14.3197 -14.3197 -14.3197 -14.2017 -14.2017 -14.2017 -14.2017 -14.0752 -14.0752 -14.0752 -14.0752 7.7107 7.7107 7.7107 7.7107 10.1919 10.1919 10.1919 10.1919 12.1949 12.1949 12.1949 12.1949 12.6517 12.6517 12.6517 12.6517 14.4046 14.4046 14.4046 14.4046 14.5848 14.5848 14.5848 14.5848 14.8072 14.8072 14.8072 14.8072 15.0441 15.0441 15.0441 15.0441 15.4993 15.4993 15.4993 15.4993 15.6495 15.6495 15.6495 15.6495 15.8639 15.8639 15.8639 15.8639 17.7809 17.7809 17.7809 17.7809 18.1131 18.1131 18.1131 18.1131 18.8537 18.8537 18.8537 18.8537 19.6261 19.6261 19.6261 19.6261 19.8542 19.8542 19.8542 19.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 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 0.7676 ( 4024 PWs) bands (ev): -49.9416 -49.9416 -49.9416 -49.9416 -49.9291 -49.9291 -49.9291 -49.9291 -22.9037 -22.9037 -22.9037 -22.9037 -22.8670 -22.8670 -22.8670 -22.8670 -14.3832 -14.3832 -14.3832 -14.3832 -14.3722 -14.3722 -14.3722 -14.3722 -14.2199 -14.2199 -14.2199 -14.2199 -14.0777 -14.0777 -14.0777 -14.0777 8.0981 8.0981 8.0981 8.0981 10.5213 10.5213 10.5213 10.5213 11.7472 11.7472 11.7472 11.7472 13.2441 13.2441 13.2441 13.2441 14.0665 14.0665 14.0665 14.0665 14.4967 14.4967 14.4967 14.4967 14.7965 14.7965 14.7965 14.7965 14.9060 14.9060 14.9060 14.9060 15.3199 15.3199 15.3199 15.3199 15.4771 15.4771 15.4771 15.4771 15.6899 15.6899 15.6899 15.6899 17.5229 17.5229 17.5229 17.5229 17.8961 17.8961 17.8961 17.8961 19.7347 19.7347 19.7347 19.7347 20.1199 20.1199 20.1199 20.1199 20.5669 20.5669 20.5669 20.5669 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 0.0757 0.0757 0.0757 0.0757 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 17.8620 ev ! total energy = -710.61638983 Ry Harris-Foulkes estimate = -710.61638983 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.97667151 Ry hartree contribution = 74.63197241 Ry xc contribution = -237.00981458 Ry ewald contribution = -514.26151692 Ry smearing contrib. (-TS) = -0.00035924 Ry convergence has been achieved in 11 iterations Writing output data file Ta2FeB2.save init_run : 2.41s CPU 2.52s WALL ( 1 calls) electrons : 58.55s CPU 59.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.07s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 49.56s CPU 50.42s WALL ( 11 calls) sum_band : 7.77s CPU 7.85s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.21s CPU 1.25s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 552 calls) cegterg : 47.44s CPU 48.16s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.99s WALL ( 264 calls) addusdens : 0.67s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 25.68s CPU 26.23s WALL ( 1119 calls) s_psi : 3.34s CPU 3.34s WALL ( 1119 calls) g_psi : 0.05s CPU 0.06s WALL ( 831 calls) cdiaghg : 15.04s CPU 15.24s WALL ( 1095 calls) cegterg:over : 1.84s CPU 1.84s WALL ( 831 calls) cegterg:upda : 1.30s CPU 1.34s WALL ( 831 calls) cegterg:last : 0.49s CPU 0.52s WALL ( 264 calls) cdiaghg:chol : 0.89s CPU 0.90s WALL ( 1095 calls) cdiaghg:inve : 0.63s CPU 0.67s WALL ( 1095 calls) cdiaghg:para : 1.10s CPU 1.15s WALL ( 2190 calls) Called by h_psi: h_psi:vloc : 18.56s CPU 19.09s WALL ( 1119 calls) h_psi:vnl : 7.00s CPU 7.04s WALL ( 1119 calls) add_vuspsi : 3.84s CPU 3.85s WALL ( 1119 calls) General routines calbec : 4.33s CPU 4.39s WALL ( 1383 calls) fft : 0.10s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 20.83s CPU 21.32s WALL ( 321116 calls) interpolate : 0.06s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 9.12s CPU 9.36s WALL ( 321564 calls) PWSCF : 1m 4.98s CPU 1m 7.33s WALL This run was terminated on: 13:41:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=