Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:39:59 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 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 89 87 24 2093 2033 306 Max 91 88 25 2094 2046 309 Sum 3233 3157 885 75363 73399 11103 bravais-lattice index = 14 lattice parameter (alat) = 11.1588 a.u. unit-cell volume = 760.2795 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 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)= 11.158832 celldm(2)= 1.000000 celldm(3)= 0.547163 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 0.547163 ) 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 1.827608 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 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 Cr 14.00 51.99610 Cr( 1.00) Ta 13.00 180.94790 Ta( 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 0.2610868), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5221736), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7832604), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2610868), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5221736), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7832604), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2610868), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5221736), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7832604), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2610868), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5221736), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7832604), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2610868), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5221736), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7832604), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2610868), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5221736), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7832604), 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: 75363 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 73399 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 526, 110) NL pseudopotentials 1.04 Mb ( 263, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2094) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 526, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.87 Mb ( 260, 2, 110) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 91.99273, renormalised to 92.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 60.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 14.0 secs total energy = -923.11472370 Ry Harris-Foulkes estimate = -932.40507063 Ry estimated scf accuracy < 10.93875883 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 28.0 secs total energy = -923.20928930 Ry Harris-Foulkes estimate = -955.02652146 Ry estimated scf accuracy < 110.42026648 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 38.0 secs total energy = -930.53781267 Ry Harris-Foulkes estimate = -930.91389601 Ry estimated scf accuracy < 1.87246000 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 45.5 secs total energy = -930.69311980 Ry Harris-Foulkes estimate = -930.75051459 Ry estimated scf accuracy < 0.12874260 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.5 total cpu time spent up to now is 57.7 secs total energy = -930.73188453 Ry Harris-Foulkes estimate = -930.80065215 Ry estimated scf accuracy < 0.63067146 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.8 total cpu time spent up to now is 65.3 secs total energy = -930.74196363 Ry Harris-Foulkes estimate = -930.75266627 Ry estimated scf accuracy < 0.06385574 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs total energy = -930.74834068 Ry Harris-Foulkes estimate = -930.74872248 Ry estimated scf accuracy < 0.00121426 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.32E-06, avg # of iterations = 7.0 total cpu time spent up to now is 87.9 secs total energy = -930.74907607 Ry Harris-Foulkes estimate = -930.74913992 Ry estimated scf accuracy < 0.00016865 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.2 total cpu time spent up to now is 96.6 secs total energy = -930.74907825 Ry Harris-Foulkes estimate = -930.74910993 Ry estimated scf accuracy < 0.00017389 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 103.1 secs total energy = -930.74908979 Ry Harris-Foulkes estimate = -930.74909020 Ry estimated scf accuracy < 0.00000352 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 113.5 secs total energy = -930.74909123 Ry Harris-Foulkes estimate = -930.74909145 Ry estimated scf accuracy < 0.00000106 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 1.2 total cpu time spent up to now is 120.1 secs total energy = -930.74909118 Ry Harris-Foulkes estimate = -930.74909127 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.3 total cpu time spent up to now is 128.2 secs total energy = -930.74909122 Ry Harris-Foulkes estimate = -930.74909123 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 2.5 total cpu time spent up to now is 135.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9153 PWs) bands (ev): -52.1466 -52.1466 -52.1458 -52.1458 -48.4854 -48.4854 -48.4511 -48.4511 -48.4321 -48.4321 -48.4321 -48.4321 -24.2263 -24.2263 -24.2179 -24.2179 -23.2901 -23.2901 -23.2696 -23.2696 -23.2084 -23.2084 -23.2052 -23.2052 -21.4336 -21.4336 -21.4228 -21.4228 -21.3749 -21.3749 -21.2653 -21.2653 -13.1115 -13.1115 -12.9173 -12.9173 -12.8526 -12.8526 -12.7241 -12.7241 -12.7144 -12.7144 -12.6102 -12.6102 -12.5301 -12.5301 -12.3740 -12.3740 7.0322 7.0322 9.3784 9.3784 11.3209 11.3209 11.4279 11.4279 13.6373 13.6373 13.7191 13.7191 14.5473 14.5473 14.7911 14.7911 14.8319 14.8319 15.1495 15.1495 15.4999 15.4999 15.7641 15.7641 16.2761 16.2761 16.3475 16.3475 16.6834 16.6834 17.2654 17.2654 17.4901 17.4901 17.5511 17.5511 17.5617 17.5617 17.7720 17.7720 18.3430 18.3430 18.6172 18.6172 18.6674 18.6674 19.4288 19.4288 20.2683 20.2683 20.7411 20.7411 20.8733 20.8733 20.8824 20.8824 21.1862 21.1862 21.4483 21.4483 21.7292 21.7292 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 k = 0.0000 0.0000 0.2611 ( 9173 PWs) bands (ev): -52.1474 -52.1474 -52.1453 -52.1453 -48.4836 -48.4836 -48.4490 -48.4490 -48.4300 -48.4300 -48.4300 -48.4300 -24.2265 -24.2265 -24.2211 -24.2211 -23.2860 -23.2860 -23.2712 -23.2712 -23.2177 -23.2177 -23.2139 -23.2139 -21.4389 -21.4389 -21.4236 -21.4236 -21.3869 -21.3869 -21.2771 -21.2771 -13.1186 -13.1186 -12.9053 -12.9053 -12.8536 -12.8536 -12.7705 -12.7705 -12.7547 -12.7547 -12.6564 -12.6564 -12.5553 -12.5553 -12.3704 -12.3704 7.4001 7.4001 9.3699 9.3699 11.5963 11.5963 11.7165 11.7165 13.5813 13.5813 13.5959 13.5959 14.6110 14.6110 14.7608 14.7608 14.9178 14.9178 15.1798 15.1798 15.2751 15.2751 15.8799 15.8799 16.0089 16.0089 16.1091 16.1091 16.3350 16.3350 16.9219 16.9219 17.0548 17.0548 17.2526 17.2526 17.3813 17.3813 17.9670 17.9670 19.0693 19.0693 19.0922 19.0922 19.0982 19.0982 19.9971 19.9971 20.1081 20.1081 20.2097 20.2097 20.4393 20.4393 20.6041 20.6041 20.9994 20.9994 21.0916 21.0916 21.6152 21.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5222 ( 9193 PWs) bands (ev): -52.1458 -52.1458 -52.1451 -52.1451 -48.4794 -48.4794 -48.4442 -48.4442 -48.4251 -48.4251 -48.4251 -48.4251 -24.2281 -24.2281 -24.2270 -24.2270 -23.2788 -23.2788 -23.2725 -23.2725 -23.2446 -23.2446 -23.2266 -23.2266 -21.4506 -21.4506 -21.4259 -21.4259 -21.4142 -21.4142 -21.3039 -21.3039 -13.1411 -13.1411 -12.8886 -12.8886 -12.8747 -12.8747 -12.8735 -12.8735 -12.8341 -12.8341 -12.7366 -12.7366 -12.6026 -12.6026 -12.3615 -12.3615 8.3821 8.3821 9.1994 9.1994 12.1736 12.1736 12.3000 12.3000 12.8620 12.8620 14.1297 14.1297 14.2009 14.2009 14.5017 14.5017 14.5294 14.5294 14.6360 14.6360 15.6593 15.6593 16.0006 16.0006 16.0117 16.0117 16.0217 16.0217 16.2963 16.2963 16.9642 16.9642 17.1168 17.1168 17.4588 17.4588 17.5748 17.5748 17.5842 17.5842 18.5527 18.5527 18.6648 18.6648 19.8864 19.8864 19.9075 19.9075 20.2121 20.2121 20.4884 20.4884 20.5356 20.5356 20.5709 20.5709 20.6955 20.6955 20.9203 20.9203 21.1566 21.1566 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 k = 0.0000 0.0000 0.7833 ( 9230 PWs) bands (ev): -52.1465 -52.1465 -52.1445 -52.1445 -48.4761 -48.4761 -48.4403 -48.4403 -48.4213 -48.4213 -48.4213 -48.4213 -24.2336 -24.2336 -24.2280 -24.2280 -23.2802 -23.2802 -23.2666 -23.2666 -23.2661 -23.2661 -23.2368 -23.2368 -21.4596 -21.4596 -21.4370 -21.4370 -21.4281 -21.4281 -21.3256 -21.3256 -13.1658 -13.1658 -12.9547 -12.9547 -12.9309 -12.9309 -12.9248 -12.9248 -12.8410 -12.8410 -12.7633 -12.7633 -12.6310 -12.6310 -12.3538 -12.3538 8.9743 8.9743 9.5824 9.5824 11.8212 11.8212 12.5623 12.5623 12.6173 12.6173 13.6819 13.6819 13.9819 13.9819 14.2460 14.2460 14.4228 14.4228 15.1614 15.1614 15.7880 15.7880 15.8849 15.8849 16.2452 16.2452 16.4839 16.4839 16.7438 16.7438 16.8432 16.8432 17.0089 17.0089 17.9001 17.9001 18.0397 18.0397 18.1988 18.1988 18.2990 18.2990 18.5781 18.5781 18.8917 18.8917 19.2721 19.2721 19.4898 19.4898 19.7582 19.7582 20.1466 20.1466 20.2055 20.2055 21.3813 21.3813 21.9308 21.9308 22.0270 22.0270 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 0.5001 0.5001 0.0000 0.0000 0.0000 0.0000 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 ( 9196 PWs) bands (ev): -52.1482 -52.1482 -52.1478 -52.1478 -48.4813 -48.4813 -48.4579 -48.4579 -48.4312 -48.4312 -48.4304 -48.4304 -24.2253 -24.2253 -24.2194 -24.2194 -23.2875 -23.2875 -23.2729 -23.2729 -23.2083 -23.2083 -23.2059 -23.2059 -21.4313 -21.4313 -21.4240 -21.4240 -21.3595 -21.3595 -21.2815 -21.2815 -13.0960 -13.0960 -12.9731 -12.9731 -12.7991 -12.7991 -12.7011 -12.7011 -12.6816 -12.6816 -12.6099 -12.6099 -12.5519 -12.5519 -12.4263 -12.4263 7.3050 7.3050 8.9088 8.9088 11.5358 11.5358 11.6743 11.6743 12.9545 12.9545 13.2901 13.2901 14.5307 14.5307 14.9765 14.9765 15.0364 15.0364 15.4430 15.4430 15.7090 15.7090 16.0160 16.0160 16.2816 16.2816 16.5377 16.5377 16.6353 16.6353 16.8879 16.8879 16.9578 16.9578 17.5304 17.5304 18.3031 18.3031 18.3471 18.3471 18.4241 18.4241 18.4516 18.4516 18.8525 18.8525 19.4161 19.4161 19.8057 19.8057 20.3522 20.3522 20.3993 20.3993 20.4326 20.4326 21.4519 21.4519 21.5007 21.5007 21.7610 21.7610 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 0.9467 0.9467 0.0000 0.0000 0.0000 0.0000 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 0.2611 ( 9169 PWs) bands (ev): -52.1466 -52.1466 -52.1457 -52.1457 -48.4794 -48.4794 -48.4558 -48.4558 -48.4291 -48.4291 -48.4282 -48.4282 -24.2258 -24.2258 -24.2218 -24.2218 -23.2840 -23.2840 -23.2735 -23.2735 -23.2170 -23.2170 -23.2142 -23.2142 -21.4388 -21.4388 -21.4274 -21.4274 -21.3682 -21.3682 -21.2919 -21.2919 -13.1024 -13.1024 -12.9708 -12.9708 -12.8102 -12.8102 -12.7418 -12.7418 -12.7193 -12.7193 -12.6447 -12.6447 -12.5773 -12.5773 -12.4228 -12.4228 7.6535 7.6535 9.0434 9.0434 11.7061 11.7061 11.8156 11.8156 13.0882 13.0882 13.1776 13.1776 14.6078 14.6078 14.9651 14.9651 15.1883 15.1883 15.3602 15.3602 15.5194 15.5194 15.9371 15.9371 16.0884 16.0884 16.1496 16.1496 16.5916 16.5916 16.6694 16.6694 16.9364 16.9364 17.4917 17.4917 17.7134 17.7134 17.8246 17.8246 18.6332 18.6332 18.9116 18.9116 19.2340 19.2340 19.8214 19.8214 19.9169 19.9169 20.0850 20.0850 20.3328 20.3328 20.4920 20.4920 20.9526 20.9526 21.1929 21.1929 21.6402 21.6402 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 0.1875 0.1875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5222 ( 9165 PWs) bands (ev): -52.1446 -52.1446 -52.1438 -52.1438 -48.4751 -48.4751 -48.4510 -48.4510 -48.4243 -48.4243 -48.4235 -48.4235 -24.2280 -24.2280 -24.2268 -24.2268 -23.2781 -23.2781 -23.2733 -23.2733 -23.2415 -23.2415 -23.2287 -23.2287 -21.4546 -21.4546 -21.4376 -21.4376 -21.3866 -21.3866 -21.3155 -21.3155 -13.1242 -13.1242 -12.9801 -12.9801 -12.8697 -12.8697 -12.8309 -12.8309 -12.7884 -12.7884 -12.6887 -12.6887 -12.6217 -12.6217 -12.4131 -12.4131 8.5615 8.5615 9.1708 9.1708 11.8523 11.8523 11.9882 11.9882 13.1101 13.1101 13.9584 13.9584 14.1101 14.1101 14.5815 14.5815 14.8186 14.8186 15.3202 15.3202 15.4565 15.4565 15.6887 15.6887 16.0555 16.0555 16.2263 16.2263 16.4599 16.4599 16.6939 16.6939 17.1943 17.1943 17.3223 17.3223 17.5337 17.5337 17.6453 17.6453 18.1601 18.1601 18.5014 18.5014 19.4142 19.4142 19.9706 19.9706 20.1808 20.1808 20.3756 20.3756 20.4736 20.4736 20.6273 20.6273 21.0002 21.0002 21.1589 21.1589 21.6054 21.6054 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 k = 0.0000 0.2500 0.7833 ( 9173 PWs) bands (ev): -52.1434 -52.1434 -52.1428 -52.1428 -48.4717 -48.4717 -48.4471 -48.4471 -48.4205 -48.4205 -48.4197 -48.4197 -24.2326 -24.2326 -24.2283 -24.2283 -23.2780 -23.2780 -23.2680 -23.2680 -23.2614 -23.2614 -23.2405 -23.2405 -21.4672 -21.4672 -21.4481 -21.4481 -21.3998 -21.3998 -21.3346 -21.3346 -13.1492 -13.1492 -13.0103 -13.0103 -12.9370 -12.9370 -12.9098 -12.9098 -12.8145 -12.8145 -12.7025 -12.7025 -12.6418 -12.6418 -12.4043 -12.4043 9.0964 9.0964 9.5593 9.5593 11.8166 11.8166 12.2591 12.2591 12.5820 12.5820 13.8463 13.8463 14.1659 14.1659 14.2290 14.2290 14.7946 14.7946 15.2849 15.2849 15.6919 15.6919 15.8943 15.8943 16.0710 16.0710 16.2306 16.2306 16.5676 16.5676 16.8694 16.8694 16.9687 16.9687 17.5602 17.5602 17.6482 17.6482 17.8069 17.8069 17.9589 17.9589 18.3676 18.3676 19.5677 19.5677 19.7381 19.7381 20.0495 20.0495 20.1378 20.1378 20.2887 20.2887 20.5571 20.5571 21.5292 21.5292 21.8131 21.8131 22.3022 22.3022 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 k = 0.0000-0.5000 0.0000 ( 9184 PWs) bands (ev): -52.1476 -52.1476 -52.1476 -52.1476 -48.4707 -48.4707 -48.4707 -48.4707 -48.4297 -48.4297 -48.4297 -48.4297 -24.2223 -24.2223 -24.2223 -24.2223 -23.2802 -23.2802 -23.2802 -23.2802 -23.2070 -23.2070 -23.2070 -23.2070 -21.4273 -21.4273 -21.4273 -21.4273 -21.3207 -21.3207 -21.3207 -21.3207 -13.0474 -13.0474 -13.0474 -13.0474 -12.7203 -12.7203 -12.7203 -12.7203 -12.6173 -12.6173 -12.6173 -12.6173 -12.5367 -12.5367 -12.5367 -12.5367 8.0270 8.0270 8.0270 8.0270 12.0696 12.0696 12.0696 12.0696 12.3773 12.3773 12.3773 12.3773 15.0515 15.0515 15.0515 15.0515 15.4330 15.4330 15.4330 15.4330 15.7572 15.7572 15.7572 15.7572 16.0781 16.0781 16.0781 16.0781 17.1976 17.1976 17.1976 17.1976 17.4351 17.4351 17.4351 17.4351 17.8878 17.8878 17.8878 17.8878 18.7410 18.7410 18.7410 18.7410 19.6162 19.6162 19.6162 19.6162 19.7302 19.7302 19.7302 19.7302 19.9495 19.9495 19.9495 19.9495 21.7357 21.7357 21.7357 21.7357 21.9985 21.9985 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 k = 0.0000-0.5000 0.2611 ( 9196 PWs) bands (ev): -52.1473 -52.1473 -52.1473 -52.1473 -48.4686 -48.4686 -48.4686 -48.4686 -48.4277 -48.4277 -48.4277 -48.4277 -24.2245 -24.2245 -24.2234 -24.2234 -23.2800 -23.2800 -23.2781 -23.2781 -23.2165 -23.2165 -23.2149 -23.2149 -21.4380 -21.4380 -21.4306 -21.4306 -21.3308 -21.3308 -21.3266 -21.3266 -13.0548 -13.0548 -13.0474 -13.0474 -12.7607 -12.7607 -12.7500 -12.7500 -12.6518 -12.6518 -12.6479 -12.6479 -12.5409 -12.5409 -12.5405 -12.5405 8.3036 8.3036 8.3134 8.3134 12.0353 12.0353 12.0450 12.0450 12.5357 12.5357 12.5699 12.5699 14.9676 14.9676 14.9855 14.9855 15.5297 15.5297 15.6083 15.6083 15.8042 15.8042 15.8237 15.8237 15.8775 15.8775 15.9080 15.9080 16.8743 16.8743 16.9141 16.9141 17.1462 17.1462 17.1577 17.1577 17.7395 17.7395 17.7436 17.7436 18.6412 18.6412 18.6590 18.6590 19.4334 19.4334 19.4507 19.4507 19.9157 19.9157 19.9236 19.9236 20.2799 20.2799 20.3385 20.3385 21.1416 21.1416 21.2351 21.2351 21.9460 21.9460 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 k = 0.0000-0.5000 0.5222 ( 9182 PWs) bands (ev): -52.1449 -52.1449 -52.1449 -52.1449 -48.4640 -48.4640 -48.4640 -48.4640 -48.4230 -48.4230 -48.4230 -48.4230 -24.2282 -24.2282 -24.2269 -24.2269 -23.2774 -23.2774 -23.2749 -23.2749 -23.2358 -23.2358 -23.2339 -23.2339 -21.4549 -21.4549 -21.4455 -21.4455 -21.3495 -21.3495 -21.3440 -21.3440 -13.0746 -13.0746 -13.0631 -13.0631 -12.8517 -12.8517 -12.8382 -12.8382 -12.7104 -12.7104 -12.7082 -12.7082 -12.5380 -12.5380 -12.5371 -12.5371 8.9413 8.9413 8.9466 8.9466 11.6592 11.6592 11.6631 11.6631 13.5495 13.5495 13.5650 13.5650 14.3375 14.3375 14.3419 14.3419 15.3094 15.3094 15.3351 15.3351 15.6917 15.6917 15.7041 15.7041 16.0735 16.0735 16.1402 16.1402 16.4539 16.4539 16.5907 16.5907 17.2578 17.2578 17.2936 17.2936 17.5725 17.5725 17.5939 17.5939 17.8871 17.8871 17.9079 17.9079 19.7095 19.7095 19.7636 19.7636 20.3114 20.3114 20.3404 20.3404 20.4534 20.4534 20.5545 20.5545 21.4410 21.4410 21.4935 21.4935 21.8911 21.8911 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 k = 0.0000-0.5000 0.7833 ( 9166 PWs) bands (ev): -52.1427 -52.1427 -52.1427 -52.1427 -48.4603 -48.4603 -48.4603 -48.4603 -48.4192 -48.4192 -48.4192 -48.4192 -24.2307 -24.2307 -24.2301 -24.2301 -23.2735 -23.2735 -23.2724 -23.2724 -23.2513 -23.2513 -23.2505 -23.2505 -21.4654 -21.4654 -21.4611 -21.4611 -21.3626 -21.3626 -21.3601 -21.3601 -13.0973 -13.0973 -13.0915 -13.0915 -12.9235 -12.9235 -12.9176 -12.9176 -12.7424 -12.7424 -12.7423 -12.7423 -12.5296 -12.5296 -12.5292 -12.5292 9.3717 9.3717 9.3753 9.3753 11.8797 11.8797 11.8966 11.8966 13.0738 13.0738 13.0815 13.0815 14.5940 14.5940 14.6942 14.6942 15.2929 15.2929 15.2957 15.2957 15.4381 15.4381 15.5588 15.5588 15.9253 15.9253 16.0588 16.0588 16.5209 16.5209 16.6667 16.6667 17.2666 17.2666 17.2911 17.2911 17.3886 17.3886 17.4024 17.4024 17.9793 17.9793 17.9812 17.9812 19.9679 19.9679 19.9811 19.9811 20.3149 20.3149 20.3372 20.3372 21.0977 21.0977 21.2066 21.2066 21.8228 21.8228 21.8246 21.8246 21.9822 21.9822 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 k = 0.2500 0.2500-0.0000 ( 9208 PWs) bands (ev): -52.1487 -52.1487 -52.1484 -52.1484 -48.4781 -48.4781 -48.4615 -48.4615 -48.4317 -48.4317 -48.4296 -48.4296 -24.2246 -24.2246 -24.2204 -24.2204 -23.2855 -23.2855 -23.2752 -23.2752 -23.2080 -23.2080 -23.2062 -23.2062 -21.4281 -21.4281 -21.4185 -21.4185 -21.3539 -21.3539 -21.2957 -21.2957 -13.0756 -13.0756 -12.9751 -12.9751 -12.8047 -12.8047 -12.6899 -12.6899 -12.6694 -12.6694 -12.5960 -12.5960 -12.5720 -12.5720 -12.4606 -12.4606 7.5496 7.5496 8.7391 8.7391 11.0701 11.0701 12.0994 12.0994 12.3013 12.3013 13.6983 13.6983 14.2451 14.2451 15.1258 15.1258 15.1967 15.1967 15.5392 15.5392 15.9747 15.9747 16.1474 16.1474 16.2426 16.2426 16.6296 16.6296 16.6712 16.6712 16.8252 16.8252 17.0378 17.0378 17.7352 17.7352 17.9227 17.9227 18.2467 18.2467 18.6684 18.6684 18.7967 18.7967 18.8289 18.8289 19.0839 19.0839 19.7278 19.7278 19.8437 19.8437 20.0767 20.0767 20.2861 20.2861 21.6746 21.6746 21.7416 21.7416 21.9449 21.9449 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 0.9991 0.9991 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 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 0.2611 ( 9185 PWs) bands (ev): -52.1472 -52.1472 -52.1464 -52.1464 -48.4761 -48.4761 -48.4593 -48.4593 -48.4296 -48.4296 -48.4275 -48.4275 -24.2253 -24.2253 -24.2225 -24.2225 -23.2826 -23.2826 -23.2751 -23.2751 -23.2167 -23.2167 -23.2146 -23.2146 -21.4364 -21.4364 -21.4242 -21.4242 -21.3608 -21.3608 -21.3046 -21.3046 -13.0818 -13.0818 -12.9748 -12.9748 -12.8234 -12.8234 -12.7306 -12.7306 -12.7063 -12.7063 -12.6208 -12.6208 -12.5962 -12.5962 -12.4596 -12.4596 7.8783 7.8783 8.9099 8.9099 11.3285 11.3285 12.0117 12.0117 12.5513 12.5513 13.8564 13.8564 13.9542 13.9542 15.0479 15.0479 15.2260 15.2260 15.5848 15.5848 15.8157 15.8157 16.0093 16.0093 16.1770 16.1770 16.2948 16.2948 16.4730 16.4730 16.8650 16.8650 16.9735 16.9735 17.6914 17.6914 17.7233 17.7233 17.8736 17.8736 18.4159 18.4159 18.7579 18.7579 18.9260 18.9260 19.4403 19.4403 19.6602 19.6602 20.1194 20.1194 20.2554 20.2554 20.4491 20.4491 21.4305 21.4305 21.4945 21.4945 21.7968 21.7968 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 0.9999 0.9999 0.0742 0.0742 0.0000 0.0000 0.0000 0.0000 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 0.5222 ( 9183 PWs) bands (ev): -52.1452 -52.1452 -52.1446 -52.1446 -48.4716 -48.4716 -48.4544 -48.4544 -48.4250 -48.4250 -48.4229 -48.4229 -24.2280 -24.2280 -24.2270 -24.2270 -23.2778 -23.2778 -23.2743 -23.2743 -23.2394 -23.2394 -23.2306 -23.2306 -21.4546 -21.4546 -21.4389 -21.4389 -21.3756 -21.3756 -21.3249 -21.3249 -13.1037 -13.1037 -12.9874 -12.9874 -12.8876 -12.8876 -12.8284 -12.8284 -12.7716 -12.7716 -12.6653 -12.6653 -12.6251 -12.6251 -12.4519 -12.4519 8.7120 8.7120 9.1633 9.1633 11.7392 11.7392 11.8258 11.8258 13.0085 13.0085 13.7100 13.7100 14.2908 14.2908 14.7386 14.7386 15.0078 15.0078 15.1510 15.1510 15.6531 15.6531 15.8882 15.8882 15.9557 15.9557 16.3964 16.3964 16.4798 16.4798 16.6532 16.6532 17.1204 17.1204 17.2525 17.2525 17.4850 17.4850 17.6473 17.6473 18.0299 18.0299 18.1492 18.1492 19.3460 19.3460 19.9980 19.9980 20.0429 20.0429 20.4440 20.4440 20.5154 20.5154 20.9715 20.9715 21.2132 21.2132 21.3613 21.3613 21.5151 21.5151 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 k = 0.2500 0.2500 0.7833 ( 9183 PWs) bands (ev): -52.1435 -52.1435 -52.1433 -52.1433 -48.4681 -48.4681 -48.4505 -48.4505 -48.4213 -48.4213 -48.4191 -48.4191 -24.2320 -24.2320 -24.2290 -24.2290 -23.2775 -23.2775 -23.2703 -23.2703 -23.2575 -23.2575 -23.2429 -23.2429 -21.4692 -21.4692 -21.4523 -21.4523 -21.3867 -21.3867 -21.3411 -21.3411 -13.1297 -13.1297 -13.0165 -13.0165 -12.9516 -12.9516 -12.9092 -12.9092 -12.8018 -12.8018 -12.6944 -12.6944 -12.6272 -12.6272 -12.4430 -12.4430 9.1989 9.1989 9.5465 9.5465 11.8329 11.8329 12.0783 12.0783 12.6054 12.6054 13.4644 13.4644 14.4568 14.4568 14.7202 14.7202 15.0203 15.0203 15.2858 15.2858 15.5199 15.5199 15.9211 15.9211 15.9427 15.9427 16.2043 16.2043 16.5435 16.5435 16.6246 16.6246 16.9710 16.9710 17.3906 17.3906 17.4385 17.4385 17.5829 17.5829 17.7414 17.7414 18.1918 18.1918 19.8560 19.8560 19.9784 19.9784 20.1304 20.1304 20.3134 20.3134 20.4522 20.4522 21.0419 21.0419 21.7132 21.7132 21.9410 21.9410 22.2516 22.2516 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 k = 0.2500-0.5000 0.0000 ( 9196 PWs) bands (ev): -52.1480 -52.1480 -52.1480 -52.1480 -48.4700 -48.4700 -48.4700 -48.4700 -48.4305 -48.4305 -48.4305 -48.4305 -24.2224 -24.2224 -24.2224 -24.2224 -23.2803 -23.2803 -23.2803 -23.2803 -23.2069 -23.2069 -23.2069 -23.2069 -21.4196 -21.4196 -21.4196 -21.4196 -21.3283 -21.3283 -21.3283 -21.3283 -13.0223 -13.0223 -13.0223 -13.0223 -12.7458 -12.7458 -12.7458 -12.7458 -12.6238 -12.6238 -12.6238 -12.6238 -12.5318 -12.5318 -12.5318 -12.5318 8.1612 8.1612 8.1612 8.1612 11.2790 11.2790 11.2790 11.2790 12.9657 12.9657 12.9657 12.9657 15.0555 15.0555 15.0555 15.0555 15.5339 15.5339 15.5339 15.5339 15.6166 15.6166 15.6166 15.6166 16.5412 16.5412 16.5412 16.5412 17.2607 17.2607 17.2607 17.2607 17.3095 17.3095 17.3095 17.3095 18.0896 18.0896 18.0896 18.0896 18.4073 18.4073 18.4073 18.4073 19.1402 19.1402 19.1402 19.1402 19.5681 19.5681 19.5681 19.5681 20.1305 20.1305 20.1305 20.1305 21.8747 21.8747 21.8747 21.8747 22.0825 22.0825 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 k = 0.2500-0.5000 0.2611 ( 9208 PWs) bands (ev): -52.1477 -52.1477 -52.1477 -52.1477 -48.4678 -48.4678 -48.4678 -48.4678 -48.4284 -48.4284 -48.4284 -48.4284 -24.2244 -24.2244 -24.2237 -24.2237 -23.2797 -23.2797 -23.2783 -23.2783 -23.2164 -23.2164 -23.2153 -23.2153 -21.4310 -21.4310 -21.4253 -21.4253 -21.3365 -21.3365 -21.3330 -21.3330 -13.0298 -13.0298 -13.0237 -13.0237 -12.7803 -12.7803 -12.7718 -12.7718 -12.6580 -12.6580 -12.6547 -12.6547 -12.5399 -12.5399 -12.5397 -12.5397 8.4222 8.4222 8.4298 8.4298 11.4529 11.4529 11.4627 11.4627 13.0186 13.0186 13.0439 13.0439 14.6200 14.6200 14.6351 14.6351 15.6626 15.6626 15.7007 15.7007 15.8052 15.8052 15.8258 15.8258 16.2906 16.2906 16.2949 16.2949 16.8988 16.8988 16.9197 16.9197 17.2603 17.2603 17.2844 17.2844 17.8364 17.8364 17.8550 17.8550 18.4302 18.4302 18.4464 18.4464 18.9451 18.9451 18.9864 18.9864 19.9193 19.9193 19.9799 19.9799 20.3223 20.3223 20.3366 20.3366 21.5045 21.5045 21.5581 21.5581 21.9716 21.9716 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 0.0193 0.0193 0.0009 0.0009 0.0000 0.0000 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 0.5222 ( 9196 PWs) bands (ev): -52.1454 -52.1454 -52.1454 -52.1454 -48.4631 -48.4631 -48.4631 -48.4631 -48.4239 -48.4239 -48.4239 -48.4239 -24.2281 -24.2281 -24.2271 -24.2271 -23.2771 -23.2771 -23.2754 -23.2754 -23.2356 -23.2356 -23.2342 -23.2342 -21.4511 -21.4511 -21.4442 -21.4442 -21.3512 -21.3512 -21.3471 -21.3471 -13.0516 -13.0516 -13.0421 -13.0421 -12.8632 -12.8632 -12.8523 -12.8523 -12.7167 -12.7167 -12.7149 -12.7149 -12.5424 -12.5424 -12.5420 -12.5420 9.0117 9.0117 9.0155 9.0155 11.6124 11.6124 11.6208 11.6208 13.2889 13.2889 13.3449 13.3449 14.3908 14.3908 14.4873 14.4873 15.2144 15.2144 15.2499 15.2499 15.9252 15.9252 15.9280 15.9280 16.2816 16.2816 16.2902 16.2902 16.4600 16.4600 16.4975 16.4975 17.2210 17.2210 17.2621 17.2621 17.4708 17.4708 17.4861 17.4861 17.8199 17.8199 17.8204 17.8204 19.6975 19.6975 19.7197 19.7197 20.2637 20.2637 20.2646 20.2646 20.6397 20.6397 20.6744 20.6744 21.5482 21.5482 21.6305 21.6305 21.9888 21.9888 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 k = 0.2500-0.5000 0.7833 ( 9178 PWs) bands (ev): -52.1432 -52.1432 -52.1432 -52.1432 -48.4592 -48.4592 -48.4592 -48.4592 -48.4203 -48.4203 -48.4203 -48.4203 -24.2307 -24.2307 -24.2303 -24.2303 -23.2749 -23.2749 -23.2741 -23.2741 -23.2497 -23.2497 -23.2491 -23.2491 -21.4652 -21.4652 -21.4622 -21.4622 -21.3616 -21.3616 -21.3599 -21.3599 -13.0774 -13.0774 -13.0726 -13.0726 -12.9317 -12.9317 -12.9269 -12.9269 -12.7485 -12.7485 -12.7485 -12.7485 -12.5360 -12.5360 -12.5357 -12.5357 9.4164 9.4164 9.4190 9.4190 11.8498 11.8498 11.8521 11.8521 12.9813 12.9813 13.0090 13.0090 14.8253 14.8253 14.8418 14.8418 15.2617 15.2617 15.2671 15.2671 15.5775 15.5775 15.6850 15.6850 16.0176 16.0176 16.0424 16.0424 16.4663 16.4663 16.5513 16.5513 17.1170 17.1170 17.1330 17.1330 17.2772 17.2772 17.2938 17.2938 17.7705 17.7705 17.7799 17.7799 20.0294 20.0294 20.0443 20.0443 20.2818 20.2818 20.2989 20.2989 21.3096 21.3096 21.3946 21.3946 21.9582 21.9582 21.9801 21.9801 22.3317 22.3317 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 k =-0.5000-0.5000 0.0000 ( 9164 PWs) bands (ev): -52.1466 -52.1466 -52.1466 -52.1466 -48.4692 -48.4692 -48.4692 -48.4692 -48.4312 -48.4312 -48.4312 -48.4312 -24.2222 -24.2222 -24.2222 -24.2222 -23.2799 -23.2799 -23.2799 -23.2799 -23.2068 -23.2068 -23.2068 -23.2068 -21.4104 -21.4104 -21.4104 -21.4104 -21.3375 -21.3375 -21.3375 -21.3375 -12.9903 -12.9903 -12.9903 -12.9903 -12.7811 -12.7811 -12.7811 -12.7811 -12.6241 -12.6241 -12.6241 -12.6241 -12.5302 -12.5302 -12.5302 -12.5302 8.3216 8.3216 8.3216 8.3216 10.8126 10.8126 10.8126 10.8126 13.1870 13.1870 13.1870 13.1870 15.2177 15.2177 15.2177 15.2177 15.4212 15.4212 15.4212 15.4212 15.6508 15.6508 15.6508 15.6508 16.7662 16.7662 16.7662 16.7662 17.5101 17.5101 17.5101 17.5101 17.6320 17.6320 17.6320 17.6320 17.6846 17.6846 17.6846 17.6846 18.0993 18.0993 18.0993 18.0993 19.0585 19.0585 19.0585 19.0585 19.2994 19.2994 19.2994 19.2994 20.3894 20.3894 20.3894 20.3894 21.6682 21.6682 21.6682 21.6682 21.8996 21.8996 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 k =-0.5000-0.5000 0.2611 ( 9200 PWs) bands (ev): -52.1474 -52.1474 -52.1474 -52.1474 -48.4670 -48.4670 -48.4670 -48.4670 -48.4293 -48.4293 -48.4293 -48.4293 -24.2240 -24.2240 -24.2240 -24.2240 -23.2788 -23.2788 -23.2788 -23.2788 -23.2159 -23.2159 -23.2159 -23.2159 -21.4211 -21.4211 -21.4211 -21.4211 -21.3417 -21.3417 -21.3417 -21.3417 -12.9957 -12.9957 -12.9957 -12.9957 -12.8063 -12.8063 -12.8063 -12.8063 -12.6585 -12.6585 -12.6585 -12.6585 -12.5403 -12.5403 -12.5403 -12.5403 8.5632 8.5632 8.5632 8.5632 11.0660 11.0660 11.0660 11.0660 13.3950 13.3950 13.3950 13.3950 14.2444 14.2444 14.2444 14.2444 15.6732 15.6732 15.6732 15.6732 15.9960 15.9960 15.9960 15.9960 16.7304 16.7304 16.7304 16.7304 17.0246 17.0246 17.0246 17.0246 17.1867 17.1867 17.1867 17.1867 17.8341 17.8341 17.8341 17.8341 17.9826 17.9826 17.9826 17.9826 19.2334 19.2334 19.2334 19.2334 19.7459 19.7459 19.7459 19.7459 20.3635 20.3635 20.3635 20.3635 21.5527 21.5527 21.5527 21.5527 21.9343 21.9343 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 k =-0.5000-0.5000 0.5222 ( 9196 PWs) bands (ev): -52.1454 -52.1454 -52.1454 -52.1454 -48.4621 -48.4621 -48.4621 -48.4621 -48.4249 -48.4249 -48.4249 -48.4249 -24.2276 -24.2276 -24.2276 -24.2276 -23.2763 -23.2763 -23.2763 -23.2763 -23.2348 -23.2348 -23.2348 -23.2348 -21.4450 -21.4450 -21.4450 -21.4450 -21.3517 -21.3517 -21.3517 -21.3517 -13.0191 -13.0191 -13.0191 -13.0191 -12.8771 -12.8771 -12.8771 -12.8771 -12.7216 -12.7216 -12.7216 -12.7216 -12.5467 -12.5467 -12.5467 -12.5467 9.0896 9.0896 9.0896 9.0896 11.5344 11.5344 11.5344 11.5344 13.3351 13.3351 13.3351 13.3351 14.0720 14.0720 14.0720 14.0720 15.6242 15.6242 15.6242 15.6242 15.9887 15.9887 15.9887 15.9887 16.3820 16.3820 16.3820 16.3820 16.5023 16.5023 16.5023 16.5023 17.2101 17.2101 17.2101 17.2101 17.3286 17.3286 17.3286 17.3286 17.6648 17.6648 17.6648 17.6648 20.1142 20.1142 20.1142 20.1142 20.2427 20.2427 20.2427 20.2427 20.3941 20.3941 20.3941 20.3941 21.6809 21.6809 21.6809 21.6809 21.8603 21.8603 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 k =-0.5000-0.5000 0.7833 ( 9192 PWs) bands (ev): -52.1436 -52.1436 -52.1436 -52.1436 -48.4582 -48.4582 -48.4582 -48.4582 -48.4214 -48.4214 -48.4214 -48.4214 -24.2306 -24.2306 -24.2306 -24.2306 -23.2758 -23.2758 -23.2758 -23.2758 -23.2481 -23.2481 -23.2481 -23.2481 -21.4642 -21.4642 -21.4642 -21.4642 -21.3601 -21.3601 -21.3601 -21.3601 -13.0513 -13.0513 -13.0513 -13.0513 -12.9419 -12.9419 -12.9419 -12.9419 -12.7555 -12.7555 -12.7555 -12.7555 -12.5419 -12.5419 -12.5419 -12.5419 9.4654 9.4654 9.4654 9.4654 11.7815 11.7815 11.7815 11.7815 12.9959 12.9959 12.9959 12.9959 14.9256 14.9256 14.9256 14.9256 15.1870 15.1870 15.1870 15.1870 15.7872 15.7872 15.7872 15.7872 16.1452 16.1452 16.1452 16.1452 16.5929 16.5929 16.5929 16.5929 16.9103 16.9103 16.9103 16.9103 17.1896 17.1896 17.1896 17.1896 17.4371 17.4371 17.4371 17.4371 20.0648 20.0648 20.0648 20.0648 20.3314 20.3314 20.3314 20.3314 21.5392 21.5392 21.5392 21.5392 22.1377 22.1377 22.1377 22.1377 22.5466 22.5466 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 the Fermi energy is 18.8917 ev ! total energy = -930.74909122 Ry Harris-Foulkes estimate = -930.74909122 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -179.09992350 Ry hartree contribution = 141.73470413 Ry xc contribution = -215.32735510 Ry ewald contribution = -678.05635112 Ry smearing contrib. (-TS) = -0.00016563 Ry convergence has been achieved in 14 iterations Writing output data file Ta2CrB2.save init_run : 4.00s CPU 4.13s WALL ( 1 calls) electrons : 128.53s CPU 129.85s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.79s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 112.49s CPU 113.62s WALL ( 14 calls) sum_band : 14.74s CPU 14.88s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 1.20s CPU 1.23s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.46s WALL ( 696 calls) cegterg : 106.31s CPU 107.32s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.81s WALL ( 336 calls) addusdens : 0.48s CPU 0.48s WALL ( 14 calls) Called by *egterg: h_psi : 59.78s CPU 60.55s WALL ( 1456 calls) s_psi : 5.56s CPU 5.57s WALL ( 1456 calls) g_psi : 0.19s CPU 0.19s WALL ( 1096 calls) cdiaghg : 27.07s CPU 27.38s WALL ( 1432 calls) cegterg:over : 5.46s CPU 5.46s WALL ( 1096 calls) cegterg:upda : 4.78s CPU 4.76s WALL ( 1096 calls) cegterg:last : 1.70s CPU 1.75s WALL ( 336 calls) cdiaghg:chol : 1.64s CPU 1.67s WALL ( 1432 calls) cdiaghg:inve : 1.26s CPU 1.23s WALL ( 1432 calls) cdiaghg:para : 2.20s CPU 2.24s WALL ( 2864 calls) Called by h_psi: h_psi:vloc : 45.70s CPU 46.33s WALL ( 1456 calls) h_psi:vnl : 13.86s CPU 13.95s WALL ( 1456 calls) add_vuspsi : 7.32s CPU 7.29s WALL ( 1456 calls) General routines calbec : 9.08s CPU 9.22s WALL ( 1792 calls) fft : 0.10s CPU 0.12s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 51.82s CPU 52.46s WALL ( 453172 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 19.10s CPU 19.63s WALL ( 453737 calls) PWSCF : 2m17.75s CPU 2m22.42s WALL This run was terminated on: 13:42:21 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=