Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 2057 1999 302 Max 90 88 25 2059 2014 305 Sum 3205 3149 885 74087 72295 10927 bravais-lattice index = 14 lattice parameter (alat) = 11.1456 a.u. unit-cell volume = 748.6185 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 11.145604 celldm(2)= 1.000000 celldm(3)= 0.540692 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 0.540692 ) 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 1.849483 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) B 3.00 10.81100 B( 1.00) Ti 12.00 47.86700 Ti( 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 0.2642118), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5284236), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7926354), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2642118), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5284236), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7926354), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2642118), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5284236), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7926354), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2642118), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5284236), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7926354), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2642118), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5284236), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7926354), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2642118), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5284236), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7926354), 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: 74087 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 72295 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 524, 108) NL pseudopotentials 1.04 Mb ( 262, 260) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 2059) G-vector shells 0.01 Mb ( 988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 524, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.86 Mb ( 260, 2, 108) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 89.55050, renormalised to 90.00000 Starting wfc are 72 randomized atomic wfcs + 36 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 57.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 22.1 secs total energy = -842.99294777 Ry Harris-Foulkes estimate = -844.61334139 Ry estimated scf accuracy < 2.05509676 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 5.7 total cpu time spent up to now is 37.5 secs total energy = -843.34310180 Ry Harris-Foulkes estimate = -845.45901130 Ry estimated scf accuracy < 5.05210417 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.8 secs total energy = -844.24239300 Ry Harris-Foulkes estimate = -844.24771842 Ry estimated scf accuracy < 0.01222287 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.0 total cpu time spent up to now is 64.6 secs total energy = -844.24361190 Ry Harris-Foulkes estimate = -844.25247804 Ry estimated scf accuracy < 0.02765802 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 4.4 total cpu time spent up to now is 75.2 secs total energy = -844.24836686 Ry Harris-Foulkes estimate = -844.25008055 Ry estimated scf accuracy < 0.00711846 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-06, avg # of iterations = 2.5 total cpu time spent up to now is 82.3 secs total energy = -844.24905123 Ry Harris-Foulkes estimate = -844.24914704 Ry estimated scf accuracy < 0.00025801 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 4.5 total cpu time spent up to now is 93.2 secs total energy = -844.24920651 Ry Harris-Foulkes estimate = -844.24922320 Ry estimated scf accuracy < 0.00007014 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 2.2 total cpu time spent up to now is 100.6 secs total energy = -844.24920911 Ry Harris-Foulkes estimate = -844.24921241 Ry estimated scf accuracy < 0.00000876 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-09, avg # of iterations = 4.0 total cpu time spent up to now is 110.6 secs total energy = -844.24921231 Ry Harris-Foulkes estimate = -844.24921398 Ry estimated scf accuracy < 0.00000806 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 1.8 total cpu time spent up to now is 117.2 secs total energy = -844.24921247 Ry Harris-Foulkes estimate = -844.24921275 Ry estimated scf accuracy < 0.00000121 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.8 total cpu time spent up to now is 126.5 secs total energy = -844.24921281 Ry Harris-Foulkes estimate = -844.24921281 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 2.2 total cpu time spent up to now is 133.5 secs total energy = -844.24921280 Ry Harris-Foulkes estimate = -844.24921281 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 2.5 total cpu time spent up to now is 140.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9017 PWs) bands (ev): -61.9363 -61.9363 -61.9361 -61.9361 -38.9433 -38.9433 -38.9076 -38.9076 -38.9064 -38.9064 -38.8966 -38.8966 -31.8739 -31.8739 -31.8690 -31.8690 -21.0385 -21.0385 -21.0078 -21.0078 -20.9342 -20.9342 -20.9181 -20.9181 -15.6868 -15.6868 -15.6612 -15.6612 -15.6490 -15.6490 -15.5630 -15.5630 -15.0874 -15.0874 -15.0447 -15.0447 -15.0360 -15.0360 -14.9869 -14.9869 -14.9619 -14.9619 -14.9276 -14.9276 -14.9023 -14.9023 -14.8132 -14.8132 6.5972 6.5972 8.5967 8.5967 11.0144 11.0144 11.2888 11.2888 12.1038 12.1038 12.2701 12.2701 12.6873 12.6873 13.6181 13.6181 14.1238 14.1238 14.3604 14.3604 14.6100 14.6100 14.7313 14.7313 15.0374 15.0374 15.0888 15.0888 15.1836 15.1836 15.6032 15.6032 16.5506 16.5506 16.8893 16.8893 17.0864 17.0864 17.1857 17.1857 17.2542 17.2542 17.4068 17.4068 17.7260 17.7260 18.3611 18.3611 19.6290 19.6290 19.6449 19.6449 19.7177 19.7177 19.7813 19.7813 19.7872 19.7872 19.8915 19.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9851 0.9851 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 0.0000 0.0000 k = 0.0000 0.0000 0.2642 ( 9037 PWs) bands (ev): -61.9354 -61.9354 -61.9352 -61.9352 -38.9409 -38.9409 -38.9043 -38.9043 -38.9033 -38.9033 -38.8937 -38.8937 -31.8771 -31.8771 -31.8740 -31.8740 -21.0298 -21.0298 -21.0096 -21.0096 -20.9546 -20.9546 -20.9482 -20.9482 -15.6898 -15.6898 -15.6627 -15.6627 -15.6583 -15.6583 -15.5805 -15.5805 -15.0961 -15.0961 -15.0499 -15.0499 -15.0374 -15.0374 -15.0125 -15.0125 -14.9659 -14.9659 -14.9489 -14.9489 -14.9053 -14.9053 -14.8135 -14.8135 6.8892 6.8892 8.6182 8.6182 11.2148 11.2148 11.4873 11.4873 12.2777 12.2777 12.6052 12.6052 12.8459 12.8459 13.7568 13.7568 14.0128 14.0128 14.2881 14.2881 14.5361 14.5361 14.7132 14.7132 14.9949 14.9949 15.0365 15.0365 15.0791 15.0791 15.7475 15.7475 15.8344 15.8344 15.9666 15.9666 16.0024 16.0024 16.2905 16.2905 18.0228 18.0228 18.2685 18.2685 18.7676 18.7676 18.9281 18.9281 18.9402 18.9402 18.9869 18.9869 19.7278 19.7278 19.8574 19.8574 19.8632 19.8632 20.1711 20.1711 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 k = 0.0000 0.0000 0.5284 ( 9029 PWs) bands (ev): -61.9331 -61.9331 -61.9330 -61.9330 -38.9355 -38.9355 -38.8968 -38.8968 -38.8964 -38.8964 -38.8872 -38.8872 -31.8859 -31.8859 -31.8835 -31.8835 -21.0178 -21.0178 -21.0178 -21.0178 -21.0060 -21.0060 -20.9969 -20.9969 -15.7008 -15.7008 -15.6928 -15.6928 -15.6562 -15.6562 -15.6245 -15.6245 -15.1168 -15.1168 -15.0712 -15.0712 -15.0678 -15.0678 -15.0469 -15.0469 -14.9861 -14.9861 -14.9595 -14.9595 -14.9080 -14.9080 -14.8141 -14.8141 7.6683 7.6683 8.6327 8.6327 11.7070 11.7070 11.9767 11.9767 12.7620 12.7620 12.7651 12.7651 13.0025 13.0025 13.5868 13.5868 13.8497 13.8497 14.0187 14.0187 14.0713 14.0713 14.8264 14.8264 14.8818 14.8818 15.0499 15.0499 15.0566 15.0566 15.3280 15.3280 15.3612 15.3612 15.6777 15.6777 15.8224 15.8224 16.3603 16.3603 17.5897 17.5897 17.7716 17.7716 18.7573 18.7573 18.9183 18.9183 19.0365 19.0365 19.5361 19.5361 19.6532 19.6532 19.7254 19.7254 19.9158 19.9158 20.0683 20.0683 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 k = 0.0000 0.0000 0.7926 ( 9058 PWs) bands (ev): -61.9314 -61.9314 -61.9312 -61.9312 -38.9312 -38.9312 -38.8908 -38.8908 -38.8908 -38.8908 -38.8820 -38.8820 -31.8948 -31.8948 -31.8894 -31.8894 -21.0713 -21.0713 -21.0316 -21.0316 -21.0205 -21.0205 -20.9909 -20.9909 -15.7259 -15.7259 -15.7049 -15.7049 -15.6641 -15.6641 -15.6595 -15.6595 -15.1333 -15.1333 -15.1101 -15.1101 -15.0914 -15.0914 -15.0628 -15.0628 -15.0018 -15.0018 -14.9470 -14.9470 -14.9073 -14.9073 -14.8143 -14.8143 8.5545 8.5545 8.6150 8.6150 12.1282 12.1282 12.2602 12.2602 12.4986 12.4986 12.5138 12.5138 13.2790 13.2790 13.3115 13.3115 13.3710 13.3710 13.4414 13.4414 14.1681 14.1681 14.6974 14.6974 14.7108 14.7108 14.9139 14.9139 15.0334 15.0334 15.3566 15.3566 15.7007 15.7007 16.1564 16.1564 16.9725 16.9725 17.1317 17.1317 17.3647 17.3647 17.5765 17.5765 18.1909 18.1909 18.2849 18.2849 18.4164 18.4164 18.7159 18.7159 19.6501 19.6501 19.8957 19.8957 20.2895 20.2895 20.4249 20.4311 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 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9040 PWs) bands (ev): -61.9363 -61.9363 -61.9362 -61.9362 -38.9389 -38.9389 -38.9142 -38.9142 -38.9046 -38.9046 -38.8963 -38.8963 -31.8732 -31.8732 -31.8698 -31.8698 -21.0340 -21.0340 -21.0123 -21.0123 -20.9318 -20.9318 -20.9204 -20.9204 -15.6807 -15.6807 -15.6612 -15.6612 -15.6385 -15.6385 -15.5737 -15.5737 -15.0827 -15.0827 -15.0465 -15.0465 -15.0293 -15.0293 -14.9796 -14.9796 -14.9467 -14.9467 -14.9368 -14.9368 -14.9074 -14.9074 -14.8385 -14.8385 6.8745 6.8745 8.3724 8.3724 10.6763 10.6763 11.1556 11.1556 11.9737 11.9737 12.0344 12.0344 13.1037 13.1037 13.1569 13.1569 14.0028 14.0028 14.5113 14.5113 14.8045 14.8045 15.0537 15.0537 15.1322 15.1322 15.3900 15.3900 15.6646 15.6646 15.8821 15.8821 16.2499 16.2499 16.5877 16.5877 16.8986 16.8986 17.1914 17.1914 17.4440 17.4440 17.4965 17.4965 18.1992 18.1992 18.4459 18.4459 19.0537 19.0537 19.3515 19.3515 19.4531 19.4531 19.9262 19.9262 20.0211 20.0211 20.0529 20.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2642 ( 9041 PWs) bands (ev): -61.9353 -61.9353 -61.9352 -61.9352 -38.9363 -38.9363 -38.9111 -38.9111 -38.9015 -38.9015 -38.8934 -38.8934 -31.8767 -31.8767 -31.8744 -31.8744 -21.0271 -21.0271 -21.0129 -21.0129 -20.9539 -20.9539 -20.9482 -20.9482 -15.6864 -15.6864 -15.6661 -15.6661 -15.6440 -15.6440 -15.5887 -15.5887 -15.0918 -15.0918 -15.0498 -15.0498 -15.0399 -15.0399 -14.9976 -14.9976 -14.9654 -14.9654 -14.9444 -14.9444 -14.9110 -14.9110 -14.8373 -14.8373 7.1497 7.1497 8.4681 8.4681 10.7728 10.7728 11.2978 11.2978 12.2070 12.2070 12.2732 12.2732 13.3225 13.3225 13.4911 13.4911 14.0034 14.0034 14.4981 14.4981 14.5878 14.5878 14.8909 14.8909 15.0383 15.0383 15.0692 15.0692 15.4843 15.4843 15.7000 15.7000 15.9501 15.9501 16.1501 16.1501 16.2362 16.2362 16.4224 16.4224 17.8150 17.8150 18.0098 18.0098 18.6073 18.6073 18.8267 18.8267 18.9161 18.9161 19.1765 19.1765 19.4360 19.4360 19.5026 19.5026 19.8706 19.8706 20.1481 20.1481 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 k = 0.0000 0.2500 0.5284 ( 9043 PWs) bands (ev): -61.9331 -61.9331 -61.9330 -61.9330 -38.9306 -38.9306 -38.9042 -38.9042 -38.8944 -38.8944 -38.8868 -38.8868 -31.8856 -31.8856 -31.8838 -31.8838 -21.0210 -21.0210 -21.0129 -21.0129 -21.0077 -21.0077 -20.9968 -20.9968 -15.7040 -15.7040 -15.6834 -15.6834 -15.6533 -15.6533 -15.6265 -15.6265 -15.1143 -15.1143 -15.0766 -15.0766 -15.0678 -15.0678 -15.0239 -15.0239 -15.0009 -15.0009 -14.9459 -14.9459 -14.9143 -14.9143 -14.8351 -14.8351 7.8775 7.8775 8.6452 8.6452 11.0528 11.0528 11.5310 11.5310 12.7341 12.7341 12.8002 12.8002 13.3330 13.3330 13.6932 13.6932 13.8926 13.8926 13.9836 13.9836 14.5621 14.5621 14.6437 14.6437 14.7997 14.7997 15.0561 15.0561 15.2781 15.2781 15.5021 15.5021 15.5348 15.5348 15.7739 15.7739 15.8859 15.8859 16.3080 16.3080 17.1885 17.1885 17.5877 17.5877 18.5991 18.5991 18.8318 18.8318 19.3390 19.3390 19.4329 19.4329 19.6562 19.6562 19.7074 19.7074 19.9915 19.9915 20.3643 20.3643 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7926 ( 9034 PWs) bands (ev): -61.9314 -61.9314 -61.9312 -61.9312 -38.9260 -38.9260 -38.8986 -38.8986 -38.8888 -38.8888 -38.8815 -38.8815 -31.8940 -31.8940 -31.8902 -31.8902 -21.0657 -21.0657 -21.0376 -21.0376 -21.0161 -21.0161 -20.9951 -20.9951 -15.7237 -15.7237 -15.6984 -15.6984 -15.6642 -15.6642 -15.6595 -15.6595 -15.1336 -15.1336 -15.1086 -15.1086 -15.0902 -15.0902 -15.0481 -15.0481 -15.0092 -15.0092 -14.9415 -14.9415 -14.9130 -14.9130 -14.8333 -14.8333 8.6843 8.6843 8.7431 8.7431 11.4139 11.4139 11.6565 11.6565 12.3048 12.3048 13.0054 13.0054 13.2492 13.2492 13.3603 13.3603 13.7277 13.7277 13.8757 13.8757 14.3182 14.3182 14.5668 14.5668 14.8553 14.8553 15.0365 15.0365 15.1258 15.1258 15.1666 15.1666 15.8583 15.8583 16.2012 16.2012 16.5493 16.5493 16.6409 16.6409 16.8793 16.8793 17.3042 17.3042 18.5430 18.5430 18.8692 18.8692 18.9652 18.9652 19.3743 19.3743 19.6990 19.6990 19.9800 19.9800 20.2826 20.2826 20.4700 20.4700 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 0.6273 0.6273 0.0000 0.0000 0.0000 0.0000 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 ( 9076 PWs) bands (ev): -61.9363 -61.9363 -61.9363 -61.9363 -38.9275 -38.9275 -38.9275 -38.9275 -38.8995 -38.8995 -38.8995 -38.8995 -31.8715 -31.8715 -31.8715 -31.8715 -21.0232 -21.0232 -21.0232 -21.0232 -20.9261 -20.9261 -20.9261 -20.9261 -15.6701 -15.6701 -15.6701 -15.6701 -15.6041 -15.6041 -15.6041 -15.6041 -15.0689 -15.0689 -15.0689 -15.0689 -14.9845 -14.9845 -14.9845 -14.9845 -14.9481 -14.9481 -14.9481 -14.9481 -14.8861 -14.8861 -14.8861 -14.8861 7.6083 7.6083 7.6083 7.6083 10.8591 10.8591 10.8591 10.8591 11.6782 11.6782 11.6782 11.6782 13.2064 13.2064 13.2064 13.2064 14.4005 14.4005 14.4005 14.4005 15.0941 15.0941 15.0941 15.0941 15.2604 15.2604 15.2604 15.2604 15.9474 15.9474 15.9474 15.9474 16.3659 16.3659 16.3659 16.3659 16.9707 16.9707 16.9707 16.9707 17.7756 17.7756 17.7756 17.7756 18.7397 18.7397 18.7397 18.7397 18.8733 18.8733 18.8733 18.8733 19.4030 19.4030 19.4030 19.4030 19.9819 19.9819 19.9819 19.9819 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 k = 0.0000-0.5000 0.2642 ( 9042 PWs) bands (ev): -61.9353 -61.9353 -61.9353 -61.9353 -38.9246 -38.9246 -38.9246 -38.9246 -38.8966 -38.8966 -38.8965 -38.8965 -31.8759 -31.8759 -31.8751 -31.8751 -21.0204 -21.0204 -21.0202 -21.0202 -20.9531 -20.9531 -20.9482 -20.9482 -15.6811 -15.6811 -15.6719 -15.6719 -15.6152 -15.6152 -15.6110 -15.6110 -15.0784 -15.0784 -15.0748 -15.0748 -15.0036 -15.0036 -15.0010 -15.0010 -14.9581 -14.9581 -14.9580 -14.9580 -14.8869 -14.8869 -14.8841 -14.8841 7.8263 7.8263 7.8266 7.8266 10.8548 10.8548 10.8677 10.8677 11.9554 11.9554 12.0086 12.0086 13.5502 13.5502 13.6004 13.6004 14.3003 14.3003 14.3291 14.3291 14.8423 14.8423 14.8540 14.8540 15.0331 15.0331 15.1393 15.1393 15.5136 15.5136 15.5284 15.5284 16.3161 16.3161 16.3415 16.3415 16.5134 16.5134 16.6049 16.6049 17.7192 17.7192 17.8382 17.8382 18.5958 18.5958 18.6340 18.6340 19.0288 19.0288 19.0938 19.0938 19.2445 19.2445 19.2681 19.2681 20.2271 20.2271 20.2754 20.2754 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 k = 0.0000-0.5000 0.5284 ( 9040 PWs) bands (ev): -61.9331 -61.9331 -61.9331 -61.9331 -38.9183 -38.9183 -38.9182 -38.9182 -38.8898 -38.8898 -38.8897 -38.8897 -31.8852 -31.8852 -31.8842 -31.8842 -21.0195 -21.0195 -21.0171 -21.0171 -21.0029 -21.0029 -20.9990 -20.9990 -15.6990 -15.6990 -15.6873 -15.6873 -15.6396 -15.6396 -15.6342 -15.6342 -15.1040 -15.1040 -15.0965 -15.0965 -15.0420 -15.0420 -15.0367 -15.0367 -14.9728 -14.9728 -14.9715 -14.9715 -14.8833 -14.8833 -14.8804 -14.8804 8.3680 8.3680 8.3683 8.3683 10.8782 10.8782 10.8976 10.8976 12.6816 12.6816 12.7585 12.7585 13.5590 13.5590 13.5788 13.5788 14.1384 14.1384 14.2391 14.2391 14.5841 14.5841 14.6498 14.6498 14.8735 14.8735 14.9799 14.9799 15.2983 15.2983 15.3148 15.3148 15.8686 15.8686 15.9023 15.9023 16.3164 16.3164 16.3618 16.3618 16.8796 16.8796 17.0011 17.0011 18.7576 18.7576 18.7678 18.7678 19.5052 19.5052 19.5116 19.5116 19.6791 19.6791 19.7721 19.7721 20.0534 20.0534 20.1013 20.1013 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 k = 0.0000-0.5000 0.7926 ( 9004 PWs) bands (ev): -61.9313 -61.9313 -61.9313 -61.9313 -38.9131 -38.9131 -38.9131 -38.9131 -38.8843 -38.8843 -38.8843 -38.8843 -31.8923 -31.8923 -31.8918 -31.8918 -21.0531 -21.0531 -21.0505 -21.0505 -21.0055 -21.0055 -21.0054 -21.0054 -15.7114 -15.7114 -15.7062 -15.7062 -15.6610 -15.6610 -15.6586 -15.6586 -15.1253 -15.1253 -15.1212 -15.1212 -15.0668 -15.0668 -15.0641 -15.0641 -14.9774 -14.9774 -14.9765 -14.9765 -14.8785 -14.8785 -14.8773 -14.8773 8.8724 8.8724 8.8734 8.8734 11.0312 11.0312 11.0464 11.0464 12.5996 12.5996 12.6152 12.6152 13.4352 13.4352 13.5155 13.5155 14.0351 14.0351 14.1559 14.1559 14.5112 14.5112 14.5235 14.5235 14.6868 14.6868 14.7151 14.7151 15.4855 15.4855 15.4867 15.4867 16.0038 16.0038 16.0294 16.0294 16.2405 16.2405 16.2544 16.2544 16.7601 16.7601 16.8304 16.8304 19.0831 19.0831 19.0856 19.0856 19.7480 19.7480 19.8073 19.8073 19.9958 19.9958 20.0262 20.0262 20.2700 20.2700 20.2831 20.2831 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 k = 0.2500 0.2500-0.0000 ( 9064 PWs) bands (ev): -61.9363 -61.9363 -61.9362 -61.9362 -38.9350 -38.9350 -38.9157 -38.9157 -38.9059 -38.9059 -38.8974 -38.8974 -31.8727 -31.8727 -31.8703 -31.8703 -21.0309 -21.0309 -21.0156 -21.0156 -20.9300 -20.9300 -20.9220 -20.9220 -15.6729 -15.6729 -15.6533 -15.6533 -15.6383 -15.6383 -15.5838 -15.5838 -15.0747 -15.0747 -15.0374 -15.0374 -15.0298 -15.0298 -14.9759 -14.9759 -14.9538 -14.9538 -14.9306 -14.9306 -14.9143 -14.9143 -14.8587 -14.8587 7.1394 7.1394 8.3463 8.3463 10.1055 10.1055 10.8438 10.8438 11.7414 11.7414 12.4358 12.4358 12.8189 12.8189 13.4719 13.4719 13.6981 13.6981 15.0715 15.0715 15.1688 15.1688 15.2229 15.2229 15.3833 15.3833 15.4414 15.4414 15.6143 15.6143 16.0927 16.0927 16.2198 16.2198 16.4034 16.4034 16.6334 16.6334 17.3124 17.3124 17.5104 17.5104 17.9414 17.9414 18.0012 18.0012 18.2862 18.2862 18.9765 18.9765 19.0469 19.0469 19.3460 19.3460 19.5522 19.5522 19.5971 19.5971 20.3477 20.3477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4788 0.4788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2642 ( 9057 PWs) bands (ev): -61.9353 -61.9353 -61.9352 -61.9352 -38.9323 -38.9323 -38.9125 -38.9125 -38.9030 -38.9030 -38.8945 -38.8945 -31.8764 -31.8764 -31.8747 -31.8747 -21.0250 -21.0250 -21.0150 -21.0150 -20.9533 -20.9533 -20.9486 -20.9486 -15.6805 -15.6805 -15.6594 -15.6594 -15.6424 -15.6424 -15.5965 -15.5965 -15.0838 -15.0838 -15.0438 -15.0438 -15.0392 -15.0392 -14.9925 -14.9925 -14.9748 -14.9748 -14.9344 -14.9344 -14.9196 -14.9196 -14.8570 -14.8570 7.3989 7.3989 8.4629 8.4629 10.2942 10.2942 10.9174 10.9174 12.0072 12.0072 12.6104 12.6104 13.0569 13.0569 13.7402 13.7402 13.8556 13.8556 14.7585 14.7585 14.8716 14.8716 14.9429 14.9429 15.1991 15.1991 15.2416 15.2416 15.5708 15.5708 15.7547 15.7547 15.9567 15.9567 16.0413 16.0413 16.2952 16.2952 16.7595 16.7595 17.7704 17.7704 17.9598 17.9598 18.0378 18.0378 18.7156 18.7156 18.8046 18.8046 19.1466 19.1466 19.4120 19.4120 19.8124 19.8124 19.9653 19.9653 20.3167 20.3167 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 k = 0.2500 0.2500 0.5284 ( 9042 PWs) bands (ev): -61.9331 -61.9331 -61.9330 -61.9330 -38.9262 -38.9262 -38.9053 -38.9053 -38.8965 -38.8965 -38.8880 -38.8880 -31.8854 -31.8854 -31.8840 -31.8840 -21.0199 -21.0199 -21.0132 -21.0132 -21.0071 -21.0071 -20.9983 -20.9983 -15.7006 -15.7006 -15.6791 -15.6791 -15.6513 -15.6513 -15.6286 -15.6286 -15.1075 -15.1075 -15.0736 -15.0736 -15.0660 -15.0660 -15.0212 -15.0212 -15.0055 -15.0055 -14.9392 -14.9392 -14.9220 -14.9220 -14.8528 -14.8528 8.0793 8.0793 8.7070 8.7070 10.7144 10.7144 11.0997 11.0997 12.5415 12.5415 12.9359 12.9359 13.1512 13.1512 13.7123 13.7123 14.0334 14.0334 14.2612 14.2612 14.6998 14.6998 14.8078 14.8078 14.9185 14.9185 15.0747 15.0747 15.2461 15.2461 15.6428 15.6428 15.6967 15.6967 15.8319 15.8319 15.9358 15.9358 16.1659 16.1659 16.9681 16.9681 17.2249 17.2249 18.7173 18.7173 18.9607 18.9607 19.2364 19.2364 19.6515 19.6515 19.9365 19.9365 19.9502 19.9502 20.0129 20.0129 20.2493 20.2493 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 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 0.7926 ( 9024 PWs) bands (ev): -61.9313 -61.9313 -61.9312 -61.9312 -38.9214 -38.9214 -38.8995 -38.8995 -38.8913 -38.8913 -38.8827 -38.8827 -31.8934 -31.8934 -31.8907 -31.8907 -21.0621 -21.0621 -21.0423 -21.0423 -21.0125 -21.0125 -20.9977 -20.9977 -15.7206 -15.7206 -15.6973 -15.6973 -15.6625 -15.6625 -15.6569 -15.6569 -15.1290 -15.1290 -15.0987 -15.0987 -15.0943 -15.0943 -15.0489 -15.0489 -15.0080 -15.0080 -14.9417 -14.9417 -14.9172 -14.9172 -14.8490 -14.8490 8.8131 8.8131 8.8828 8.8828 11.0473 11.0473 11.3139 11.3139 12.3224 12.3224 12.7172 12.7172 13.1786 13.1786 13.5536 13.5536 13.8385 13.8385 14.0529 14.0529 14.6549 14.6549 14.7344 14.7344 14.8633 14.8633 15.0102 15.0102 15.1842 15.1842 15.5214 15.5214 15.8260 15.8260 16.0664 16.0664 16.2828 16.2828 16.4190 16.4190 16.5567 16.5567 17.0140 17.0140 18.8693 18.8693 19.1493 19.1493 19.3693 19.3693 19.6382 19.6382 19.7854 19.7854 19.9352 19.9352 20.2843 20.2843 20.5204 20.5204 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 k = 0.2500-0.5000 0.0000 ( 9088 PWs) bands (ev): -61.9363 -61.9363 -61.9363 -61.9363 -38.9252 -38.9252 -38.9252 -38.9252 -38.9019 -38.9019 -38.9019 -38.9019 -31.8715 -31.8715 -31.8715 -31.8715 -21.0233 -21.0233 -21.0233 -21.0233 -20.9259 -20.9259 -20.9259 -20.9259 -15.6595 -15.6595 -15.6595 -15.6595 -15.6118 -15.6118 -15.6118 -15.6118 -15.0560 -15.0560 -15.0560 -15.0560 -14.9924 -14.9924 -14.9924 -14.9924 -14.9471 -14.9471 -14.9471 -14.9471 -14.8959 -14.8959 -14.8959 -14.8959 7.8187 7.8187 7.8187 7.8187 10.1343 10.1343 10.1343 10.1343 11.9372 11.9372 11.9372 11.9372 13.2497 13.2497 13.2497 13.2497 14.4640 14.4640 14.4640 14.4640 15.2115 15.2115 15.2115 15.2115 15.7628 15.7628 15.7628 15.7628 15.9735 15.9735 15.9735 15.9735 16.2519 16.2519 16.2519 16.2519 17.2561 17.2561 17.2561 17.2561 17.3621 17.3621 17.3621 17.3621 18.3358 18.3358 18.3358 18.3358 18.9902 18.9902 18.9902 18.9902 19.3346 19.3346 19.3346 19.3346 19.9931 19.9931 19.9931 19.9931 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 0.9830 0.9830 0.9830 0.9830 0.0233 0.0233 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 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 0.2642 ( 9070 PWs) bands (ev): -61.9353 -61.9353 -61.9353 -61.9353 -38.9222 -38.9222 -38.9222 -38.9222 -38.8991 -38.8991 -38.8990 -38.8990 -31.8759 -31.8759 -31.8753 -31.8753 -21.0201 -21.0201 -21.0199 -21.0199 -20.9527 -20.9527 -20.9492 -20.9492 -15.6707 -15.6707 -15.6634 -15.6634 -15.6210 -15.6210 -15.6173 -15.6173 -15.0661 -15.0661 -15.0627 -15.0627 -15.0097 -15.0097 -15.0065 -15.0065 -14.9590 -14.9590 -14.9575 -14.9575 -14.8973 -14.8973 -14.8943 -14.8943 8.0242 8.0242 8.0245 8.0245 10.2734 10.2734 10.2763 10.2763 12.1210 12.1210 12.1518 12.1518 13.5668 13.5668 13.6142 13.6142 14.3629 14.3629 14.3716 14.3716 14.7997 14.7997 14.8425 14.8425 15.3791 15.3791 15.4268 15.4268 15.7652 15.7652 15.8206 15.8206 16.0761 16.0761 16.1377 16.1377 16.7086 16.7086 16.8100 16.8100 17.5027 17.5027 17.5094 17.5094 18.2335 18.2335 18.3318 18.3318 19.2206 19.2206 19.2423 19.2423 19.6066 19.6066 19.6422 19.6422 20.1544 20.1544 20.1986 20.1986 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 k = 0.2500-0.5000 0.5284 ( 9036 PWs) bands (ev): -61.9331 -61.9331 -61.9331 -61.9331 -38.9155 -38.9155 -38.9154 -38.9154 -38.8926 -38.8926 -38.8925 -38.8925 -31.8851 -31.8851 -31.8844 -31.8844 -21.0173 -21.0173 -21.0158 -21.0158 -21.0041 -21.0041 -21.0012 -21.0012 -15.6919 -15.6919 -15.6840 -15.6840 -15.6397 -15.6397 -15.6364 -15.6364 -15.0925 -15.0925 -15.0866 -15.0866 -15.0459 -15.0459 -15.0418 -15.0418 -14.9736 -14.9736 -14.9735 -14.9735 -14.8929 -14.8929 -14.8898 -14.8898 8.5342 8.5342 8.5347 8.5347 10.5539 10.5539 10.5642 10.5642 12.5669 12.5669 12.6179 12.6179 13.4984 13.4984 13.5365 13.5365 14.3298 14.3298 14.3481 14.3481 14.6698 14.6698 14.7550 14.7550 15.0178 15.0178 15.1190 15.1190 15.4939 15.4939 15.5152 15.5152 15.8251 15.8251 15.8347 15.8347 16.2651 16.2651 16.2986 16.2986 16.6670 16.6670 16.7276 16.7276 18.9606 18.9606 18.9808 18.9808 19.5712 19.5712 19.5873 19.5873 19.9158 19.9158 19.9806 19.9806 20.1687 20.1687 20.2392 20.2392 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 k = 0.2500-0.5000 0.7926 ( 9018 PWs) bands (ev): -61.9313 -61.9313 -61.9313 -61.9313 -38.9101 -38.9101 -38.9101 -38.9101 -38.8874 -38.8874 -38.8874 -38.8874 -31.8922 -31.8922 -31.8919 -31.8919 -21.0536 -21.0536 -21.0517 -21.0517 -21.0047 -21.0047 -21.0046 -21.0046 -15.7096 -15.7096 -15.7066 -15.7066 -15.6567 -15.6567 -15.6557 -15.6557 -15.1155 -15.1155 -15.1127 -15.1127 -15.0700 -15.0700 -15.0684 -15.0684 -14.9796 -14.9796 -14.9791 -14.9791 -14.8863 -14.8863 -14.8851 -14.8851 9.0168 9.0168 9.0176 9.0176 10.8001 10.8001 10.8092 10.8092 12.4680 12.4680 12.4909 12.4909 13.2950 13.2950 13.3051 13.3051 14.3116 14.3116 14.3160 14.3160 14.5399 14.5399 14.5575 14.5575 15.2206 15.2206 15.2822 15.2822 15.4661 15.4661 15.5021 15.5021 15.8153 15.8153 15.8310 15.8310 16.0539 16.0539 16.0651 16.0651 16.5459 16.5459 16.5833 16.5833 19.2770 19.2770 19.2821 19.2821 19.7811 19.7811 19.8431 19.8431 20.1030 20.1030 20.1216 20.1216 20.2980 20.2980 20.3175 20.3175 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 k =-0.5000-0.5000 0.0000 ( 9028 PWs) bands (ev): -61.9362 -61.9362 -61.9362 -61.9362 -38.9222 -38.9222 -38.9222 -38.9222 -38.9048 -38.9048 -38.9048 -38.9048 -31.8715 -31.8715 -31.8715 -31.8715 -21.0234 -21.0234 -21.0234 -21.0234 -20.9256 -20.9256 -20.9256 -20.9256 -15.6409 -15.6409 -15.6409 -15.6409 -15.6275 -15.6275 -15.6275 -15.6275 -15.0273 -15.0273 -15.0273 -15.0273 -15.0194 -15.0194 -15.0194 -15.0194 -14.9381 -14.9381 -14.9381 -14.9381 -14.9104 -14.9104 -14.9104 -14.9104 8.1352 8.1352 8.1352 8.1352 9.5023 9.5023 9.5023 9.5023 11.9851 11.9851 11.9851 11.9851 13.3075 13.3075 13.3075 13.3075 14.7639 14.7639 14.7639 14.7639 15.2608 15.2608 15.2608 15.2608 15.7498 15.7498 15.7498 15.7498 16.0132 16.0132 16.0132 16.0132 16.6148 16.6148 16.6148 16.6148 16.9869 16.9869 16.9869 16.9869 17.3897 17.3897 17.3897 17.3897 18.2775 18.2775 18.2775 18.2775 18.7160 18.7160 18.7160 18.7160 19.5281 19.5281 19.5281 19.5281 19.7351 19.7351 19.7351 19.7351 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 0.0031 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 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 0.2642 ( 9064 PWs) bands (ev): -61.9353 -61.9353 -61.9353 -61.9353 -38.9190 -38.9190 -38.9190 -38.9190 -38.9022 -38.9022 -38.9022 -38.9022 -31.8756 -31.8756 -31.8756 -31.8756 -21.0197 -21.0197 -21.0197 -21.0197 -20.9512 -20.9512 -20.9512 -20.9512 -15.6536 -15.6536 -15.6536 -15.6536 -15.6293 -15.6293 -15.6293 -15.6293 -15.0383 -15.0383 -15.0383 -15.0383 -15.0303 -15.0303 -15.0303 -15.0303 -14.9532 -14.9532 -14.9532 -14.9532 -14.9089 -14.9089 -14.9089 -14.9089 8.3144 8.3144 8.3144 8.3144 9.7087 9.7087 9.7087 9.7087 12.1814 12.1814 12.1814 12.1814 13.6836 13.6836 13.6836 13.6836 14.3151 14.3151 14.3151 14.3151 15.0273 15.0273 15.0273 15.0273 15.5381 15.5381 15.5381 15.5381 15.6726 15.6726 15.6726 15.6726 16.5887 16.5887 16.5887 16.5887 16.7928 16.7928 16.7928 16.7928 16.8331 16.8331 16.8331 16.8331 18.8123 18.8123 18.8123 18.8123 19.1934 19.1934 19.1934 19.1934 19.4559 19.4559 19.4559 19.4559 20.0785 20.0785 20.0785 20.0785 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 k =-0.5000-0.5000 0.5284 ( 9060 PWs) bands (ev): -61.9331 -61.9331 -61.9331 -61.9331 -38.9117 -38.9117 -38.9117 -38.9117 -38.8964 -38.8964 -38.8964 -38.8964 -31.8847 -31.8847 -31.8847 -31.8847 -21.0142 -21.0142 -21.0142 -21.0142 -21.0050 -21.0050 -21.0050 -21.0050 -15.6823 -15.6823 -15.6823 -15.6823 -15.6397 -15.6397 -15.6397 -15.6397 -15.0723 -15.0723 -15.0723 -15.0723 -15.0546 -15.0546 -15.0546 -15.0546 -14.9748 -14.9748 -14.9748 -14.9748 -14.9013 -14.9013 -14.9013 -14.9013 8.7652 8.7652 8.7652 8.7652 10.1608 10.1608 10.1608 10.1608 12.6507 12.6507 12.6507 12.6507 13.2401 13.2401 13.2401 13.2401 14.6568 14.6568 14.6568 14.6568 14.9363 14.9363 14.9363 14.9363 15.1740 15.1740 15.1740 15.1740 15.2944 15.2944 15.2944 15.2944 15.9144 15.9144 15.9144 15.9144 16.2421 16.2421 16.2421 16.2421 16.4814 16.4814 16.4814 16.4814 19.5134 19.5134 19.5134 19.5134 19.7361 19.7361 19.7361 19.7361 19.8151 19.8151 19.8151 19.8151 20.2843 20.2843 20.2843 20.2843 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 k =-0.5000-0.5000 0.7926 ( 9024 PWs) bands (ev): -61.9313 -61.9313 -61.9313 -61.9313 -38.9058 -38.9058 -38.9058 -38.9058 -38.8917 -38.8917 -38.8917 -38.8917 -31.8921 -31.8921 -31.8921 -31.8921 -21.0535 -21.0535 -21.0535 -21.0535 -21.0038 -21.0038 -21.0038 -21.0038 -15.7076 -15.7076 -15.7076 -15.7076 -15.6524 -15.6524 -15.6524 -15.6524 -15.1031 -15.1031 -15.1031 -15.1031 -15.0731 -15.0731 -15.0731 -15.0731 -14.9840 -14.9840 -14.9840 -14.9840 -14.8929 -14.8929 -14.8929 -14.8929 9.2116 9.2116 9.2116 9.2116 10.5064 10.5064 10.5064 10.5064 12.4374 12.4374 12.4374 12.4374 13.0767 13.0767 13.0767 13.0767 14.8822 14.8822 14.8822 14.8822 14.9622 14.9622 14.9622 14.9622 15.1024 15.1024 15.1024 15.1024 15.1901 15.1901 15.1901 15.1901 15.7617 15.7617 15.7617 15.7617 15.9728 15.9728 15.9728 15.9728 16.3443 16.3443 16.3443 16.3443 19.4661 19.4661 19.4661 19.4661 19.8317 19.8317 19.8317 19.8317 20.2646 20.2646 20.2646 20.2646 20.4246 20.4246 20.4246 20.4246 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 the Fermi energy is 17.3113 ev ! total energy = -844.24921280 Ry Harris-Foulkes estimate = -844.24921280 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.93619463 Ry hartree contribution = 135.03995772 Ry xc contribution = -149.13733380 Ry ewald contribution = -651.21546234 Ry smearing contrib. (-TS) = -0.00017977 Ry convergence has been achieved in 13 iterations Writing output data file Ti2ReB2.save init_run : 2.38s CPU 2.50s WALL ( 1 calls) electrons : 135.34s CPU 136.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.18s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 121.15s CPU 122.41s WALL ( 13 calls) sum_band : 12.97s CPU 13.12s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.16s CPU 1.17s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.43s WALL ( 648 calls) cegterg : 115.50s CPU 116.67s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.96s WALL ( 312 calls) addusdens : 0.45s CPU 0.44s WALL ( 13 calls) Called by *egterg: h_psi : 61.01s CPU 61.77s WALL ( 1589 calls) s_psi : 4.72s CPU 4.79s WALL ( 1589 calls) g_psi : 0.22s CPU 0.21s WALL ( 1253 calls) cdiaghg : 32.46s CPU 32.99s WALL ( 1565 calls) cegterg:over : 6.19s CPU 6.14s WALL ( 1253 calls) cegterg:upda : 5.84s CPU 5.77s WALL ( 1253 calls) cegterg:last : 2.30s CPU 2.26s WALL ( 336 calls) cdiaghg:chol : 1.93s CPU 2.02s WALL ( 1565 calls) cdiaghg:inve : 1.47s CPU 1.52s WALL ( 1565 calls) cdiaghg:para : 2.64s CPU 2.68s WALL ( 3130 calls) Called by h_psi: h_psi:vloc : 46.68s CPU 47.51s WALL ( 1589 calls) h_psi:vnl : 14.08s CPU 14.01s WALL ( 1589 calls) add_vuspsi : 7.45s CPU 7.34s WALL ( 1589 calls) General routines calbec : 8.99s CPU 9.02s WALL ( 1901 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 52.52s CPU 53.31s WALL ( 457392 calls) interpolate : 0.05s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 19.93s CPU 20.00s WALL ( 457918 calls) PWSCF : 2m22.59s CPU 2m26.40s WALL This run was terminated on: 13:45:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=