Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:59 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 171 63 18 8861 1985 300 Max 172 64 19 8865 2018 303 Sum 6157 2275 649 319043 72017 10849 bravais-lattice index = 14 lattice parameter (alat) = 10.1247 a.u. unit-cell volume = 733.8856 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.124676 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) Be 4.00 9.01220 Be( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 319043 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 72017 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 522, 76) NL pseudopotentials 0.75 Mb ( 261, 188) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8864) G-vector shells 0.01 Mb ( 1412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 522, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.44 Mb ( 188, 2, 76) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 63.99916, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 20.9 secs total energy = -372.60251124 Ry Harris-Foulkes estimate = -374.77815056 Ry estimated scf accuracy < 2.96792886 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 37.0 secs total energy = -373.48691304 Ry Harris-Foulkes estimate = -374.82749467 Ry estimated scf accuracy < 2.68446280 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 1.1 total cpu time spent up to now is 47.0 secs total energy = -373.69345794 Ry Harris-Foulkes estimate = -373.79283042 Ry estimated scf accuracy < 0.25781438 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 4.2 total cpu time spent up to now is 63.8 secs total energy = -374.05814014 Ry Harris-Foulkes estimate = -374.08964410 Ry estimated scf accuracy < 0.15444923 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.3 secs total energy = -374.03780068 Ry Harris-Foulkes estimate = -374.06045026 Ry estimated scf accuracy < 0.08592991 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.7 secs total energy = -374.04908390 Ry Harris-Foulkes estimate = -374.04678623 Ry estimated scf accuracy < 0.01631565 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.6 total cpu time spent up to now is 96.8 secs total energy = -374.04609862 Ry Harris-Foulkes estimate = -374.04987858 Ry estimated scf accuracy < 0.02165766 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 107.4 secs total energy = -374.04348774 Ry Harris-Foulkes estimate = -374.04653524 Ry estimated scf accuracy < 0.01265981 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.6 total cpu time spent up to now is 118.1 secs total energy = -374.04457018 Ry Harris-Foulkes estimate = -374.04439472 Ry estimated scf accuracy < 0.00391682 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 5.4 total cpu time spent up to now is 130.2 secs total energy = -374.04526095 Ry Harris-Foulkes estimate = -374.04480944 Ry estimated scf accuracy < 0.00422748 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 1.9 total cpu time spent up to now is 141.0 secs total energy = -374.04356079 Ry Harris-Foulkes estimate = -374.04538216 Ry estimated scf accuracy < 0.00474500 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 4.6 total cpu time spent up to now is 154.6 secs total energy = -374.04449061 Ry Harris-Foulkes estimate = -374.04453587 Ry estimated scf accuracy < 0.00061007 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-07, avg # of iterations = 5.1 total cpu time spent up to now is 172.6 secs total energy = -374.04496877 Ry Harris-Foulkes estimate = -374.04519173 Ry estimated scf accuracy < 0.00223830 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -374.04444595 Ry Harris-Foulkes estimate = -374.04497490 Ry estimated scf accuracy < 0.00179962 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-07, avg # of iterations = 2.7 total cpu time spent up to now is 193.7 secs total energy = -374.04444537 Ry Harris-Foulkes estimate = -374.04450877 Ry estimated scf accuracy < 0.00073478 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-07, avg # of iterations = 3.2 total cpu time spent up to now is 205.5 secs total energy = -374.04440374 Ry Harris-Foulkes estimate = -374.04449337 Ry estimated scf accuracy < 0.00048774 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 2.6 total cpu time spent up to now is 215.6 secs total energy = -374.04450805 Ry Harris-Foulkes estimate = -374.04442872 Ry estimated scf accuracy < 0.00025383 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 2.4 total cpu time spent up to now is 226.1 secs total energy = -374.04432946 Ry Harris-Foulkes estimate = -374.04452338 Ry estimated scf accuracy < 0.00041074 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 4.4 total cpu time spent up to now is 241.0 secs total energy = -374.04443901 Ry Harris-Foulkes estimate = -374.04444262 Ry estimated scf accuracy < 0.00001029 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 4.2 total cpu time spent up to now is 255.5 secs total energy = -374.04444202 Ry Harris-Foulkes estimate = -374.04444246 Ry estimated scf accuracy < 0.00000265 Ry iteration # 21 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 1.6 total cpu time spent up to now is 266.1 secs total energy = -374.04444182 Ry Harris-Foulkes estimate = -374.04444210 Ry estimated scf accuracy < 0.00000174 Ry iteration # 22 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 4.1 total cpu time spent up to now is 278.7 secs total energy = -374.04444192 Ry Harris-Foulkes estimate = -374.04444219 Ry estimated scf accuracy < 0.00000176 Ry iteration # 23 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 289.3 secs total energy = -374.04444155 Ry Harris-Foulkes estimate = -374.04444195 Ry estimated scf accuracy < 0.00000128 Ry iteration # 24 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.5 total cpu time spent up to now is 299.8 secs total energy = -374.04444139 Ry Harris-Foulkes estimate = -374.04444163 Ry estimated scf accuracy < 0.00000048 Ry iteration # 25 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-10, avg # of iterations = 4.0 total cpu time spent up to now is 315.2 secs total energy = -374.04444166 Ry Harris-Foulkes estimate = -374.04444172 Ry estimated scf accuracy < 0.00000029 Ry iteration # 26 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 1.1 total cpu time spent up to now is 325.8 secs total energy = -374.04444158 Ry Harris-Foulkes estimate = -374.04444166 Ry estimated scf accuracy < 0.00000018 Ry iteration # 27 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 3.4 total cpu time spent up to now is 340.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -91.5086 -91.5086 -91.5067 -91.5067 -91.5067 -91.5067 -91.5067 -91.5067 -14.5483 -14.5483 -12.1142 -12.1142 -12.0466 -12.0466 -12.0370 -12.0370 -12.0370 -12.0370 -11.0078 -11.0078 -11.0078 -11.0078 -5.3982 -5.3982 -1.0776 -1.0776 -0.8850 -0.8850 -0.8850 -0.8850 -0.0473 -0.0473 0.0570 0.0570 0.0570 0.0570 3.0556 3.0556 3.0556 3.0556 3.0635 3.0635 3.5098 3.5098 3.5206 3.5206 3.5206 3.5206 3.6665 3.6665 3.6665 3.6665 4.7482 4.7482 4.7956 4.7956 4.7956 4.7956 5.7527 5.7527 5.7638 5.7638 5.7638 5.7638 7.4353 7.4353 12.8651 12.8651 13.0588 13.0588 13.8037 13.8037 13.8037 13.8037 14.5871 14.5871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 9057 PWs) bands (ev): -91.5085 -91.5085 -91.5067 -91.5067 -91.5066 -91.5066 -91.5066 -91.5066 -14.4669 -14.4669 -12.2902 -12.2902 -12.0530 -12.0530 -11.9988 -11.9988 -11.9905 -11.9905 -11.0680 -11.0680 -11.0672 -11.0672 -5.1535 -5.1535 -1.0444 -1.0444 -0.7924 -0.7924 -0.7257 -0.7241 0.0692 0.0692 0.1530 0.1530 0.2136 0.2165 2.8975 2.8987 2.9035 2.9035 3.0977 3.0977 3.3354 3.3354 3.3869 3.3869 3.3965 3.3969 3.5543 3.5543 3.5602 3.5602 4.2591 4.2591 4.7355 4.7355 4.7622 4.7631 5.5964 5.5964 5.6059 5.6071 5.6930 5.6930 8.0016 8.0016 13.0854 13.0854 13.2350 13.2350 13.8390 13.8390 14.0779 14.0792 14.9448 14.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9048 PWs) bands (ev): -91.5083 -91.5083 -91.5070 -91.5070 -91.5066 -91.5066 -91.5066 -91.5066 -14.2643 -14.2643 -12.6627 -12.6627 -12.0034 -12.0034 -11.9509 -11.9509 -11.9047 -11.9046 -11.2042 -11.2042 -11.2029 -11.2029 -4.5956 -4.5956 -1.4078 -1.4078 -0.4414 -0.4414 -0.3611 -0.3589 0.5306 0.5306 0.6465 0.6511 0.6671 0.6671 2.4675 2.4706 2.4737 2.4737 2.7814 2.7814 2.7954 2.7964 2.8644 2.8644 3.1825 3.1825 3.3376 3.3376 3.6859 3.6859 3.6920 3.6929 4.6126 4.6126 4.6324 4.6334 5.3398 5.3398 5.3517 5.3535 5.5530 5.5530 9.0548 9.0548 12.6799 12.6799 14.1192 14.1192 14.2732 14.2732 14.6272 14.6285 15.7948 15.7949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8970 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1264 -14.1264 -12.8772 -12.8772 -12.0046 -12.0046 -11.8942 -11.8942 -11.8416 -11.8416 -11.2863 -11.2863 -11.2862 -11.2862 -4.2480 -4.2480 -1.7299 -1.7299 -0.2122 -0.2122 -0.1412 -0.1412 0.8552 0.8552 1.0158 1.0158 1.5672 1.5672 1.9097 1.9097 2.1986 2.1986 2.2055 2.2055 2.3482 2.3482 2.3523 2.3523 3.0956 3.0956 3.2287 3.2287 3.8124 3.8124 3.8194 3.8194 4.4892 4.4892 4.5053 4.5053 5.2462 5.2462 5.2604 5.2604 5.4799 5.4799 9.6508 9.6508 12.2982 12.2982 14.5325 14.5325 14.9119 14.9119 15.1330 15.1330 15.3021 15.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9057 PWs) bands (ev): -91.5085 -91.5085 -91.5067 -91.5067 -91.5066 -91.5066 -91.5066 -91.5066 -14.4669 -14.4669 -12.2902 -12.2902 -12.0530 -12.0530 -11.9988 -11.9988 -11.9905 -11.9905 -11.0680 -11.0680 -11.0672 -11.0672 -5.1535 -5.1535 -1.0444 -1.0444 -0.7924 -0.7924 -0.7257 -0.7241 0.0692 0.0692 0.1530 0.1530 0.2136 0.2165 2.8975 2.8987 2.9035 2.9035 3.0977 3.0977 3.3354 3.3354 3.3869 3.3869 3.3965 3.3969 3.5543 3.5543 3.5602 3.5602 4.2591 4.2591 4.7355 4.7355 4.7622 4.7631 5.5964 5.5964 5.6059 5.6071 5.6930 5.6930 8.0016 8.0016 13.0854 13.0854 13.2350 13.2350 13.8390 13.8390 14.0779 14.0792 14.9449 14.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9053 PWs) bands (ev): -91.5085 -91.5085 -91.5068 -91.5068 -91.5066 -91.5066 -91.5066 -91.5066 -14.4400 -14.4400 -12.2561 -12.2561 -12.1047 -12.1047 -12.0540 -12.0540 -11.9538 -11.9538 -11.1747 -11.1747 -10.9968 -10.9968 -5.0707 -5.0707 -0.9479 -0.9479 -0.7637 -0.7637 -0.6821 -0.6821 0.0750 0.0750 0.1774 0.1774 0.2203 0.2203 2.9237 2.9237 2.9645 2.9645 2.9713 2.9713 3.0715 3.0715 3.2047 3.2047 3.5342 3.5342 3.5387 3.5387 3.6614 3.6614 4.2989 4.2989 4.6140 4.6140 4.6448 4.6448 5.5013 5.5013 5.5095 5.5095 5.7342 5.7342 8.1817 8.1817 13.2463 13.2463 13.3361 13.3361 13.9539 13.9539 13.9978 13.9978 14.9621 14.9621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9042 PWs) bands (ev): -91.5083 -91.5083 -91.5070 -91.5070 -91.5066 -91.5066 -91.5066 -91.5066 -14.2765 -14.2764 -12.5253 -12.5167 -12.1196 -12.0867 -12.0518 -12.0418 -11.8760 -11.8625 -11.3308 -11.3304 -11.0487 -11.0487 -4.6144 -4.6144 -1.0798 -1.0674 -0.5777 -0.5699 -0.3530 -0.3327 0.3955 0.3991 0.4513 0.4533 0.5598 0.5700 2.3996 2.4030 2.5529 2.5533 2.6161 2.6216 3.0373 3.0386 3.1249 3.1264 3.3250 3.3267 3.4005 3.4028 3.5952 3.5970 3.7128 3.7133 4.4712 4.4714 4.6007 4.6025 5.2013 5.2018 5.2591 5.2600 5.6338 5.6340 9.0309 9.0309 13.1627 13.1724 14.0027 14.0268 14.1301 14.1622 14.5185 14.5293 15.5486 15.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9004 PWs) bands (ev): -91.5081 -91.5081 -91.5072 -91.5072 -91.5066 -91.5066 -91.5066 -91.5066 -14.0991 -14.0990 -12.8004 -12.7923 -12.1666 -12.1398 -11.9591 -11.9533 -11.8170 -11.8054 -11.3592 -11.3581 -11.1853 -11.1852 -4.1687 -4.1686 -1.4884 -1.4813 -0.2196 -0.2088 -0.0730 -0.0572 0.7285 0.7345 0.8676 0.8741 1.2992 1.3021 1.9029 1.9069 2.1418 2.1521 2.2785 2.2791 2.4583 2.4590 2.6837 2.6852 3.1330 3.1356 3.2537 3.2580 3.5762 3.5786 3.7700 3.7706 4.4424 4.4438 4.4910 4.4945 4.9686 4.9694 5.1313 5.1320 5.4981 5.4986 9.7708 9.7711 12.7416 12.7520 14.5011 14.5124 14.8613 14.8621 15.1161 15.1186 15.7255 15.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9042 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1462 -14.1461 -12.7382 -12.7281 -12.2101 -12.1804 -11.9022 -11.8794 -11.8550 -11.8509 -11.2850 -11.2850 -11.2156 -11.2149 -4.2872 -4.2871 -1.4079 -1.3963 -0.3537 -0.3168 -0.1728 -0.1669 0.6488 0.6622 0.8780 0.8803 0.9930 0.9958 2.0776 2.0781 2.2511 2.2545 2.5295 2.5307 2.6060 2.6062 2.7212 2.7291 3.0955 3.0981 3.3024 3.3064 3.6112 3.6118 3.7073 3.7089 4.3458 4.3486 4.6625 4.6646 5.0491 5.0519 5.1661 5.1668 5.4954 5.4962 9.5847 9.5849 12.8004 12.8129 14.3583 14.3607 14.7071 14.7436 14.8578 14.8727 15.9637 15.9874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9049 PWs) bands (ev): -91.5084 -91.5084 -91.5069 -91.5069 -91.5066 -91.5066 -91.5066 -91.5066 -14.3435 -14.3434 -12.4596 -12.4454 -12.1768 -12.1398 -11.9625 -11.9326 -11.9134 -11.9060 -11.2122 -11.2121 -11.0860 -11.0858 -4.8021 -4.8021 -1.0800 -1.0479 -0.7250 -0.6725 -0.4854 -0.4789 0.2721 0.2834 0.3598 0.3656 0.4867 0.4935 2.5091 2.5092 2.7328 2.7351 2.9583 2.9638 3.0629 3.0709 3.2217 3.2265 3.2589 3.2611 3.4873 3.4889 3.5764 3.5767 3.7721 3.7734 4.4987 4.4993 4.7824 4.7837 5.3617 5.3634 5.3795 5.3807 5.6153 5.6160 8.6964 8.6967 13.0955 13.1061 13.7211 13.7646 13.9380 14.0101 14.4279 14.4362 15.4437 15.4559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9048 PWs) bands (ev): -91.5083 -91.5083 -91.5070 -91.5070 -91.5066 -91.5066 -91.5066 -91.5066 -14.2643 -14.2643 -12.6627 -12.6627 -12.0034 -12.0034 -11.9509 -11.9509 -11.9047 -11.9046 -11.2042 -11.2042 -11.2029 -11.2029 -4.5956 -4.5956 -1.4078 -1.4078 -0.4414 -0.4414 -0.3611 -0.3589 0.5306 0.5306 0.6465 0.6511 0.6671 0.6671 2.4675 2.4706 2.4737 2.4737 2.7814 2.7814 2.7954 2.7964 2.8644 2.8644 3.1825 3.1825 3.3376 3.3376 3.6859 3.6859 3.6920 3.6929 4.6126 4.6126 4.6324 4.6334 5.3398 5.3398 5.3517 5.3536 5.5530 5.5530 9.0548 9.0548 12.6799 12.6799 14.1192 14.1192 14.2732 14.2732 14.6272 14.6285 15.7948 15.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9042 PWs) bands (ev): -91.5083 -91.5083 -91.5070 -91.5070 -91.5066 -91.5066 -91.5066 -91.5066 -14.2765 -14.2764 -12.5253 -12.5167 -12.1196 -12.0867 -12.0518 -12.0418 -11.8760 -11.8625 -11.3308 -11.3304 -11.0487 -11.0487 -4.6144 -4.6144 -1.0798 -1.0674 -0.5777 -0.5699 -0.3530 -0.3327 0.3955 0.3991 0.4513 0.4533 0.5598 0.5700 2.3996 2.4030 2.5529 2.5533 2.6161 2.6216 3.0373 3.0386 3.1249 3.1264 3.3250 3.3267 3.4005 3.4028 3.5952 3.5970 3.7128 3.7133 4.4712 4.4714 4.6007 4.6025 5.2013 5.2018 5.2591 5.2601 5.6338 5.6340 9.0309 9.0309 13.1627 13.1724 14.0027 14.0268 14.1301 14.1622 14.5185 14.5293 15.5486 15.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9036 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1733 -14.1733 -12.5271 -12.5271 -12.1396 -12.1396 -12.0874 -12.0874 -11.8989 -11.8989 -11.5244 -11.5244 -10.9747 -10.9747 -4.3263 -4.3263 -0.6929 -0.6929 -0.4936 -0.4936 -0.2437 -0.2437 0.4799 0.4799 0.5548 0.5548 0.5889 0.5889 1.8529 1.8529 2.5196 2.5196 2.6697 2.6697 2.7443 2.7443 2.7526 2.7526 3.4018 3.4018 3.6441 3.6441 3.6468 3.6468 3.6492 3.6492 4.2390 4.2390 4.2622 4.2622 4.9886 4.9886 4.9952 4.9952 5.6895 5.6895 9.4928 9.4928 13.6800 13.6800 14.3064 14.3064 14.3718 14.3718 14.6240 14.6240 15.5975 15.5975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9023 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0337 -14.0337 -12.6823 -12.6666 -12.2817 -12.2513 -12.0795 -12.0760 -11.7909 -11.7859 -11.5798 -11.5738 -11.0296 -11.0295 -3.9859 -3.9859 -0.8929 -0.8782 -0.3379 -0.3296 0.0207 0.0522 0.7053 0.7091 0.7746 0.7909 1.0470 1.0492 1.5018 1.5064 1.9488 1.9549 2.4695 2.4702 2.7404 2.7448 2.8025 2.8039 3.0020 3.0031 3.2838 3.2860 3.6394 3.6446 3.7128 3.7153 4.2504 4.2536 4.2699 4.2717 4.6845 4.6870 4.8538 4.8540 5.5975 5.5976 10.0036 10.0041 13.6074 13.6282 14.4457 14.4567 14.7735 14.7738 15.3933 15.3998 16.0378 16.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9038 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0180 -14.0179 -12.7368 -12.7124 -12.3941 -12.3543 -11.9697 -11.9661 -11.8168 -11.8087 -11.3720 -11.3684 -11.1756 -11.1756 -3.9636 -3.9636 -1.1942 -1.1772 -0.2584 -0.2096 -0.0442 -0.0370 0.7677 0.7687 0.9575 0.9692 1.1969 1.2022 1.7553 1.7577 2.0748 2.0765 2.3298 2.3314 2.4610 2.4635 2.6820 2.6879 2.9000 2.9081 3.4037 3.4078 3.5159 3.5229 3.6374 3.6380 4.3445 4.3491 4.5454 4.5482 4.5489 4.5548 4.9262 4.9269 5.4825 5.4831 10.0694 10.0702 13.2267 13.2514 14.5040 14.5347 14.9224 14.9286 15.5981 15.5995 16.0056 16.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9042 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1462 -14.1461 -12.7382 -12.7281 -12.2101 -12.1804 -11.9022 -11.8794 -11.8550 -11.8509 -11.2850 -11.2850 -11.2156 -11.2149 -4.2872 -4.2871 -1.4079 -1.3963 -0.3537 -0.3168 -0.1728 -0.1669 0.6488 0.6622 0.8780 0.8803 0.9930 0.9958 2.0776 2.0781 2.2511 2.2545 2.5295 2.5307 2.6060 2.6062 2.7212 2.7291 3.0955 3.0981 3.3024 3.3064 3.6112 3.6118 3.7073 3.7089 4.3458 4.3486 4.6625 4.6646 5.0491 5.0519 5.1661 5.1668 5.4954 5.4962 9.5847 9.5849 12.8004 12.8129 14.3583 14.3607 14.7071 14.7436 14.8578 14.8727 15.9637 15.9874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8970 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1264 -14.1264 -12.8772 -12.8772 -12.0046 -12.0046 -11.8942 -11.8942 -11.8416 -11.8416 -11.2863 -11.2863 -11.2862 -11.2862 -4.2480 -4.2480 -1.7299 -1.7299 -0.2122 -0.2122 -0.1412 -0.1412 0.8552 0.8552 1.0158 1.0158 1.5672 1.5672 1.9097 1.9097 2.1986 2.1986 2.2055 2.2055 2.3482 2.3482 2.3523 2.3523 3.0956 3.0956 3.2287 3.2287 3.8124 3.8124 3.8194 3.8194 4.4892 4.4892 4.5053 4.5053 5.2462 5.2462 5.2604 5.2604 5.4799 5.4799 9.6508 9.6508 12.2981 12.2981 14.5325 14.5325 14.9119 14.9119 15.1330 15.1330 15.3021 15.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9004 PWs) bands (ev): -91.5081 -91.5081 -91.5072 -91.5072 -91.5066 -91.5066 -91.5066 -91.5066 -14.0991 -14.0990 -12.8004 -12.7923 -12.1666 -12.1398 -11.9591 -11.9533 -11.8170 -11.8054 -11.3592 -11.3581 -11.1853 -11.1852 -4.1687 -4.1686 -1.4884 -1.4813 -0.2196 -0.2088 -0.0730 -0.0572 0.7285 0.7345 0.8676 0.8741 1.2991 1.3021 1.9029 1.9069 2.1418 2.1521 2.2785 2.2791 2.4583 2.4590 2.6837 2.6852 3.1330 3.1356 3.2537 3.2580 3.5762 3.5786 3.7700 3.7706 4.4424 4.4438 4.4910 4.4945 4.9686 4.9694 5.1313 5.1320 5.4981 5.4986 9.7708 9.7711 12.7416 12.7520 14.5011 14.5124 14.8613 14.8621 15.1161 15.1186 15.7255 15.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9023 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0337 -14.0337 -12.6823 -12.6666 -12.2817 -12.2513 -12.0795 -12.0760 -11.7909 -11.7859 -11.5798 -11.5738 -11.0296 -11.0295 -3.9859 -3.9859 -0.8929 -0.8782 -0.3379 -0.3296 0.0207 0.0522 0.7053 0.7091 0.7746 0.7909 1.0470 1.0492 1.5018 1.5064 1.9488 1.9549 2.4695 2.4702 2.7404 2.7448 2.8025 2.8039 3.0020 3.0031 3.2838 3.2860 3.6394 3.6446 3.7128 3.7153 4.2504 4.2536 4.2699 4.2717 4.6845 4.6870 4.8538 4.8540 5.5975 5.5976 10.0036 10.0041 13.6074 13.6282 14.4457 14.4567 14.7735 14.7738 15.3933 15.3998 16.0378 16.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8984 PWs) bands (ev): -91.5078 -91.5078 -91.5074 -91.5074 -91.5066 -91.5066 -91.5066 -91.5066 -13.9939 -13.9939 -12.6959 -12.6959 -12.1561 -12.1561 -12.1040 -12.1040 -11.8271 -11.8271 -11.7502 -11.7502 -10.9635 -10.9635 -3.8816 -3.8816 -0.5493 -0.5493 -0.3366 -0.3366 0.1039 0.1039 0.7776 0.7776 0.7875 0.7875 0.8763 0.8763 1.1339 1.1339 1.9970 1.9970 2.5488 2.5488 2.6668 2.6668 2.6778 2.6778 2.9296 2.9296 3.6289 3.6289 3.6396 3.6396 3.6468 3.6468 4.0800 4.0800 4.0864 4.0864 4.7038 4.7038 4.7191 4.7191 5.6700 5.6700 10.1148 10.1148 13.9104 13.9104 14.5515 14.5515 14.7923 14.7923 15.8244 15.8244 15.8805 15.8805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9042 PWs) bands (ev): -91.5083 -91.5083 -91.5070 -91.5070 -91.5066 -91.5066 -91.5066 -91.5066 -14.2765 -14.2764 -12.5253 -12.5167 -12.1196 -12.0867 -12.0518 -12.0418 -11.8760 -11.8625 -11.3308 -11.3304 -11.0487 -11.0487 -4.6144 -4.6144 -1.0798 -1.0674 -0.5777 -0.5699 -0.3530 -0.3327 0.3955 0.3991 0.4513 0.4533 0.5598 0.5700 2.3996 2.4030 2.5529 2.5533 2.6161 2.6216 3.0373 3.0386 3.1249 3.1264 3.3250 3.3267 3.4005 3.4028 3.5952 3.5970 3.7128 3.7133 4.4712 4.4714 4.6007 4.6025 5.2013 5.2018 5.2591 5.2600 5.6338 5.6340 9.0309 9.0309 13.1627 13.1724 14.0027 14.0268 14.1301 14.1622 14.5185 14.5293 15.5486 15.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 9049 PWs) bands (ev): -91.5084 -91.5084 -91.5069 -91.5069 -91.5066 -91.5066 -91.5066 -91.5066 -14.3435 -14.3434 -12.4596 -12.4454 -12.1768 -12.1398 -11.9625 -11.9326 -11.9134 -11.9060 -11.2122 -11.2121 -11.0860 -11.0858 -4.8021 -4.8021 -1.0800 -1.0479 -0.7250 -0.6725 -0.4854 -0.4789 0.2721 0.2834 0.3598 0.3656 0.4867 0.4935 2.5091 2.5092 2.7328 2.7351 2.9583 2.9638 3.0629 3.0709 3.2217 3.2265 3.2589 3.2611 3.4873 3.4889 3.5764 3.5767 3.7721 3.7734 4.4987 4.4993 4.7824 4.7837 5.3617 5.3634 5.3795 5.3807 5.6153 5.6160 8.6964 8.6967 13.0955 13.1061 13.7211 13.7646 13.9380 14.0101 14.4279 14.4362 15.4437 15.4559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9048 PWs) bands (ev): -91.5081 -91.5081 -91.5072 -91.5072 -91.5066 -91.5066 -91.5066 -91.5066 -14.1174 -14.1173 -12.6524 -12.6352 -12.2840 -12.2449 -12.0541 -12.0095 -11.8038 -11.7770 -11.4191 -11.4176 -11.0966 -11.0964 -4.2014 -4.2014 -1.0906 -1.0686 -0.4854 -0.4385 -0.0990 -0.0509 0.6768 0.7295 0.7685 0.7829 0.8161 0.8443 1.9364 1.9401 2.1006 2.1035 2.6014 2.6033 2.7604 2.7665 2.9202 2.9295 3.0288 3.0305 3.2333 3.2363 3.6152 3.6214 3.7088 3.7107 4.2558 4.2600 4.5528 4.5573 4.8808 4.8829 5.0064 5.0076 5.5465 5.5470 9.7096 9.7100 13.2820 13.3028 14.2671 14.2827 14.6772 14.7296 14.9221 14.9881 16.0335 16.0699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9016 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0179 -14.0178 -12.7447 -12.7259 -12.3419 -12.3066 -12.0800 -12.0348 -11.7787 -11.7484 -11.3544 -11.3523 -11.1917 -11.1915 -3.9630 -3.9630 -1.2042 -1.1915 -0.2409 -0.1393 -0.1063 0.0257 0.6832 0.7356 0.8872 0.9146 1.3437 1.3462 1.6610 1.6653 2.1189 2.1219 2.3497 2.3527 2.5208 2.5266 2.5743 2.5802 2.9279 2.9291 3.3445 3.3528 3.5039 3.5058 3.6900 3.6947 4.3662 4.3757 4.4994 4.5076 4.6140 4.6174 4.9021 4.9032 5.4702 5.4710 10.0710 10.0718 13.2367 13.2570 14.5134 14.5427 14.8889 14.8958 15.6840 15.7265 15.8196 15.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9004 PWs) bands (ev): -91.5081 -91.5081 -91.5072 -91.5072 -91.5066 -91.5066 -91.5066 -91.5066 -14.0991 -14.0990 -12.8004 -12.7923 -12.1666 -12.1398 -11.9591 -11.9533 -11.8170 -11.8054 -11.3592 -11.3581 -11.1853 -11.1852 -4.1687 -4.1686 -1.4884 -1.4813 -0.2196 -0.2088 -0.0730 -0.0572 0.7285 0.7345 0.8676 0.8741 1.2991 1.3021 1.9029 1.9069 2.1418 2.1521 2.2785 2.2791 2.4583 2.4590 2.6837 2.6852 3.1330 3.1356 3.2537 3.2580 3.5762 3.5786 3.7700 3.7706 4.4424 4.4438 4.4910 4.4945 4.9686 4.9694 5.1313 5.1320 5.4981 5.4986 9.7708 9.7711 12.7416 12.7520 14.5011 14.5124 14.8613 14.8621 15.1161 15.1186 15.7255 15.7284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9042 PWs) bands (ev): -91.5081 -91.5081 -91.5071 -91.5071 -91.5066 -91.5066 -91.5066 -91.5066 -14.1462 -14.1461 -12.7382 -12.7281 -12.2101 -12.1804 -11.9022 -11.8794 -11.8550 -11.8509 -11.2850 -11.2850 -11.2157 -11.2149 -4.2872 -4.2871 -1.4079 -1.3963 -0.3537 -0.3168 -0.1728 -0.1669 0.6488 0.6622 0.8780 0.8803 0.9930 0.9958 2.0776 2.0781 2.2511 2.2545 2.5295 2.5307 2.6060 2.6062 2.7212 2.7291 3.0955 3.0981 3.3024 3.3064 3.6112 3.6118 3.7073 3.7089 4.3458 4.3486 4.6625 4.6646 5.0491 5.0519 5.1661 5.1668 5.4954 5.4962 9.5847 9.5849 12.8004 12.8129 14.3583 14.3607 14.7071 14.7436 14.8578 14.8727 15.9637 15.9874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9048 PWs) bands (ev): -91.5081 -91.5081 -91.5072 -91.5072 -91.5066 -91.5066 -91.5066 -91.5066 -14.1174 -14.1173 -12.6524 -12.6352 -12.2841 -12.2449 -12.0541 -12.0095 -11.8038 -11.7770 -11.4191 -11.4176 -11.0966 -11.0964 -4.2014 -4.2014 -1.0906 -1.0686 -0.4854 -0.4385 -0.0990 -0.0509 0.6768 0.7295 0.7685 0.7829 0.8161 0.8443 1.9364 1.9401 2.1006 2.1035 2.6014 2.6033 2.7604 2.7665 2.9202 2.9295 3.0288 3.0305 3.2333 3.2363 3.6152 3.6214 3.7088 3.7107 4.2558 4.2600 4.5528 4.5573 4.8808 4.8829 5.0064 5.0076 5.5465 5.5470 9.7096 9.7100 13.2820 13.3028 14.2671 14.2827 14.6772 14.7296 14.9221 14.9881 16.0335 16.0698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9023 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0337 -14.0337 -12.6823 -12.6666 -12.2817 -12.2513 -12.0795 -12.0760 -11.7909 -11.7859 -11.5798 -11.5738 -11.0296 -11.0295 -3.9859 -3.9859 -0.8929 -0.8782 -0.3379 -0.3296 0.0207 0.0522 0.7053 0.7091 0.7746 0.7909 1.0470 1.0492 1.5018 1.5064 1.9488 1.9549 2.4695 2.4702 2.7404 2.7448 2.8025 2.8039 3.0020 3.0031 3.2838 3.2860 3.6394 3.6446 3.7128 3.7154 4.2504 4.2536 4.2699 4.2717 4.6845 4.6870 4.8538 4.8540 5.5975 5.5976 10.0036 10.0041 13.6074 13.6282 14.4457 14.4567 14.7735 14.7738 15.3933 15.3998 16.0378 16.0391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9018 PWs) bands (ev): -91.5078 -91.5078 -91.5074 -91.5074 -91.5066 -91.5066 -91.5066 -91.5066 -13.9803 -13.9803 -12.6965 -12.6766 -12.3413 -12.3360 -12.1738 -12.1335 -11.7469 -11.7209 -11.5068 -11.5063 -11.0868 -11.0868 -3.8641 -3.8641 -0.8298 -0.8262 -0.3756 -0.3168 -0.0804 0.0240 0.6992 0.7361 0.9253 0.9289 1.3293 1.3304 1.5521 1.5564 1.6946 1.6956 2.4467 2.4515 2.6509 2.6516 2.7905 2.7919 2.9263 2.9264 3.1181 3.1239 3.5501 3.5512 3.7585 3.7676 4.2990 4.3055 4.3200 4.3223 4.6475 4.6498 4.6626 4.6633 5.5260 5.5263 10.1827 10.1835 13.6990 13.7100 14.4763 14.5026 14.8264 14.8389 15.8539 15.8889 16.2103 16.2132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9016 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0179 -14.0178 -12.7447 -12.7259 -12.3419 -12.3066 -12.0800 -12.0348 -11.7787 -11.7484 -11.3544 -11.3523 -11.1917 -11.1915 -3.9630 -3.9630 -1.2042 -1.1915 -0.2409 -0.1393 -0.1063 0.0257 0.6832 0.7356 0.8872 0.9146 1.3437 1.3462 1.6610 1.6653 2.1189 2.1219 2.3497 2.3527 2.5208 2.5266 2.5743 2.5802 2.9279 2.9291 3.3445 3.3528 3.5039 3.5058 3.6900 3.6947 4.3662 4.3757 4.4994 4.5076 4.6140 4.6174 4.9021 4.9032 5.4702 5.4710 10.0710 10.0718 13.2367 13.2570 14.5134 14.5427 14.8889 14.8958 15.6840 15.7265 15.8196 15.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 9038 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5067 -91.5066 -91.5066 -91.5066 -14.0180 -14.0179 -12.7368 -12.7124 -12.3941 -12.3543 -11.9697 -11.9661 -11.8168 -11.8087 -11.3720 -11.3684 -11.1756 -11.1756 -3.9636 -3.9636 -1.1942 -1.1772 -0.2584 -0.2096 -0.0442 -0.0370 0.7677 0.7687 0.9575 0.9692 1.1969 1.2022 1.7553 1.7577 2.0748 2.0765 2.3298 2.3314 2.4610 2.4635 2.6820 2.6879 2.9000 2.9081 3.4037 3.4078 3.5159 3.5229 3.6374 3.6380 4.3445 4.3491 4.5454 4.5482 4.5489 4.5548 4.9262 4.9269 5.4825 5.4831 10.0694 10.0702 13.2267 13.2514 14.5040 14.5347 14.9224 14.9286 15.5981 15.5995 16.0056 16.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9016 PWs) bands (ev): -91.5079 -91.5079 -91.5073 -91.5073 -91.5066 -91.5066 -91.5066 -91.5066 -14.0179 -14.0178 -12.7447 -12.7259 -12.3419 -12.3066 -12.0800 -12.0348 -11.7787 -11.7484 -11.3544 -11.3523 -11.1917 -11.1915 -3.9630 -3.9630 -1.2042 -1.1915 -0.2409 -0.1393 -0.1063 0.0257 0.6832 0.7356 0.8872 0.9146 1.3437 1.3462 1.6610 1.6653 2.1189 2.1219 2.3497 2.3527 2.5208 2.5266 2.5743 2.5802 2.9279 2.9291 3.3445 3.3528 3.5039 3.5058 3.6900 3.6947 4.3662 4.3757 4.4994 4.5076 4.6140 4.6174 4.9021 4.9032 5.4702 5.4710 10.0710 10.0718 13.2367 13.2570 14.5134 14.5427 14.8889 14.8958 15.6840 15.7265 15.8196 15.8795 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 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 6.1364 ev ! total energy = -374.04444162 Ry Harris-Foulkes estimate = -374.04444162 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.57378294 Ry hartree contribution = 105.29562709 Ry xc contribution = -93.03320994 Ry ewald contribution = -217.73307583 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file Be4TeO7.save init_run : 11.47s CPU 6.18s WALL ( 1 calls) electrons : 604.18s CPU 332.46s WALL ( 1 calls) Called by init_run: wfcinit : 9.84s CPU 5.08s WALL ( 1 calls) potinit : 0.21s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 479.37s CPU 264.95s WALL ( 27 calls) sum_band : 111.33s CPU 58.94s WALL ( 27 calls) v_of_rho : 1.19s CPU 0.62s WALL ( 28 calls) v_h : 0.10s CPU 0.05s WALL ( 28 calls) v_xc : 1.10s CPU 0.57s WALL ( 28 calls) newd : 11.24s CPU 7.41s WALL ( 28 calls) mix_rho : 0.74s CPU 0.40s WALL ( 27 calls) Called by c_bands: init_us_2 : 2.12s CPU 1.09s WALL ( 1760 calls) cegterg : 464.77s CPU 257.38s WALL ( 864 calls) Called by sum_band: sum_band:bec : 6.58s CPU 3.32s WALL ( 864 calls) addusdens : 9.10s CPU 6.06s WALL ( 27 calls) Called by *egterg: h_psi : 329.03s CPU 175.65s WALL ( 3374 calls) s_psi : 18.30s CPU 9.81s WALL ( 3374 calls) g_psi : 0.52s CPU 0.31s WALL ( 2478 calls) cdiaghg : 69.60s CPU 43.99s WALL ( 3342 calls) cegterg:over : 18.41s CPU 10.74s WALL ( 2478 calls) cegterg:upda : 14.59s CPU 8.42s WALL ( 2478 calls) cegterg:last : 4.31s CPU 2.95s WALL ( 864 calls) cdiaghg:chol : 4.00s CPU 2.49s WALL ( 3342 calls) cdiaghg:inve : 2.20s CPU 1.53s WALL ( 3342 calls) cdiaghg:para : 4.33s CPU 2.97s WALL ( 6684 calls) Called by h_psi: h_psi:vloc : 285.17s CPU 152.29s WALL ( 3374 calls) h_psi:vnl : 42.88s CPU 22.81s WALL ( 3374 calls) add_vuspsi : 22.10s CPU 11.67s WALL ( 3374 calls) General routines calbec : 29.42s CPU 15.57s WALL ( 4238 calls) fft : 2.99s CPU 1.60s WALL ( 852 calls) ffts : 0.22s CPU 0.12s WALL ( 220 calls) fftw : 325.28s CPU 172.78s WALL ( 781120 calls) interpolate : 0.76s CPU 0.41s WALL ( 220 calls) Parallel routines fft_scatter : 153.16s CPU 81.74s WALL ( 782192 calls) PWSCF : 10m21.17s CPU 5m45.86s WALL This run was terminated on: 15: 0:44 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=