Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3: 4 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 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 26 15 4 1390 603 96 Max 27 16 5 1403 632 107 Sum 961 561 173 50319 22243 3641 bravais-lattice index = 14 lattice parameter (alat) = 6.0660 a.u. unit-cell volume = 511.0615 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.066020 celldm(2)= 1.018380 celldm(3)= 2.248287 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 1.018380 0.000000 ) a(3) = ( 0.000000 0.000000 2.248287 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.981952 -0.000000 ) b(3) = ( 0.000000 0.000000 0.444783 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) 8 Sym. Ops., with 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 = 2 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1482611), wk = 0.0136054 k( 3) = ( 0.0000000 0.1402788 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1402788 0.1482611), wk = 0.0272109 k( 5) = ( 0.0000000 0.2805576 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2805576 0.1482611), wk = 0.0272109 k( 7) = ( 0.0000000 0.4208364 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4208364 0.1482611), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1482611), wk = 0.0272109 k( 11) = ( 0.1428571 0.1402788 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1402788 0.1482611), wk = 0.0544218 k( 13) = ( 0.1428571 0.2805576 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2805576 0.1482611), wk = 0.0544218 k( 15) = ( 0.1428571 0.4208364 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4208364 0.1482611), wk = 0.0544218 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1482611), wk = 0.0272109 k( 19) = ( 0.2857143 0.1402788 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1402788 0.1482611), wk = 0.0544218 k( 21) = ( 0.2857143 0.2805576 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2805576 0.1482611), wk = 0.0544218 k( 23) = ( 0.2857143 0.4208364 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4208364 0.1482611), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1482611), wk = 0.0272109 k( 27) = ( 0.4285714 0.1402788 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1402788 0.1482611), wk = 0.0544218 k( 29) = ( 0.4285714 0.2805576 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2805576 0.1482611), wk = 0.0544218 k( 31) = ( 0.4285714 0.4208364 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4208364 0.1482611), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 19) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0544218 k( 21) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 23) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0544218 k( 25) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 27) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0544218 k( 29) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0544218 k( 31) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 50319 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 22243 G-vectors FFT dimensions: ( 27, 27, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 178, 70) NL pseudopotentials 0.20 Mb ( 89, 150) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1403) G-vector shells 0.01 Mb ( 715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 178, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.32 Mb ( 150, 2, 70) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 57.99669, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 24.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 6.6 secs total energy = -593.98342590 Ry Harris-Foulkes estimate = -595.07584609 Ry estimated scf accuracy < 1.32604578 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 4.9 total cpu time spent up to now is 12.8 secs total energy = -591.09430660 Ry Harris-Foulkes estimate = -599.76276336 Ry estimated scf accuracy < 53.91264031 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 4.7 total cpu time spent up to now is 18.2 secs total energy = -594.75850436 Ry Harris-Foulkes estimate = -595.06614587 Ry estimated scf accuracy < 1.02814731 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.4 secs total energy = -594.85407458 Ry Harris-Foulkes estimate = -594.87019355 Ry estimated scf accuracy < 0.08428718 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 4.8 total cpu time spent up to now is 25.9 secs total energy = -594.88858777 Ry Harris-Foulkes estimate = -594.89410685 Ry estimated scf accuracy < 0.02070116 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs total energy = -594.88800213 Ry Harris-Foulkes estimate = -594.89087605 Ry estimated scf accuracy < 0.00890878 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32.5 secs total energy = -594.88938262 Ry Harris-Foulkes estimate = -594.88946280 Ry estimated scf accuracy < 0.00022182 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 4.8 total cpu time spent up to now is 37.5 secs total energy = -594.88949486 Ry Harris-Foulkes estimate = -594.88956271 Ry estimated scf accuracy < 0.00017610 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 3.6 total cpu time spent up to now is 40.9 secs total energy = -594.88951892 Ry Harris-Foulkes estimate = -594.88951987 Ry estimated scf accuracy < 0.00000258 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 4.2 total cpu time spent up to now is 45.4 secs total energy = -594.88952258 Ry Harris-Foulkes estimate = -594.88952314 Ry estimated scf accuracy < 0.00000177 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 48.2 secs total energy = -594.88952268 Ry Harris-Foulkes estimate = -594.88952273 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.8 total cpu time spent up to now is 52.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -49.2348 -49.2348 -48.0721 -48.0721 -48.0571 -48.0571 -47.3446 -47.3446 -22.1104 -22.1104 -21.0018 -21.0018 -20.9857 -20.9857 -20.1854 -20.1854 -13.5532 -13.5532 -13.3248 -13.3248 -12.6475 -12.6475 -12.5031 -12.5031 -12.2765 -12.2765 -12.1063 -12.1063 -11.4815 -11.4815 -11.2482 -11.2482 -3.1617 -3.1617 10.7202 10.7202 11.7930 11.7930 11.9973 11.9973 12.0056 12.0056 14.9837 14.9837 15.0012 15.0012 15.2045 15.2045 16.8989 16.8989 17.8204 17.8204 18.6619 18.6619 19.0183 19.0183 19.3069 19.3069 19.8915 19.8915 20.2278 20.2278 20.6866 20.6866 21.1627 21.1627 21.3589 21.3589 21.4074 21.4074 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 0.9789 0.9789 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 0.1483 ( 2794 PWs) bands (ev): -49.2348 -49.2348 -48.0725 -48.0725 -48.0567 -48.0567 -47.3446 -47.3446 -22.1105 -22.1105 -21.0202 -21.0202 -20.9658 -20.9658 -20.1868 -20.1868 -13.5523 -13.5523 -13.3279 -13.3279 -12.6885 -12.6885 -12.4341 -12.4341 -12.2928 -12.2928 -12.0894 -12.0894 -11.5126 -11.5126 -11.2500 -11.2500 -3.1392 -3.1392 10.3104 10.3104 11.7865 11.7865 12.0077 12.0077 12.6888 12.6888 14.0282 14.0282 15.2018 15.2018 15.8750 15.8750 16.1238 16.1238 18.5946 18.5946 18.7144 18.7144 19.0578 19.0578 19.5387 19.5387 20.0305 20.0305 20.0687 20.0687 20.4122 20.4122 20.9131 20.9131 21.5021 21.5021 21.6381 21.6381 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 0.0000 0.0000 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 0.1403-0.0000 ( 2789 PWs) bands (ev): -49.2327 -49.2327 -48.0686 -48.0686 -48.0554 -48.0554 -47.3450 -47.3450 -22.1178 -22.1178 -21.0004 -21.0004 -20.9935 -20.9935 -20.2055 -20.2055 -13.6089 -13.6089 -13.3149 -13.3149 -12.6510 -12.6510 -12.5143 -12.5143 -12.2612 -12.2612 -12.1330 -12.1330 -11.4929 -11.4929 -11.2922 -11.2922 -3.0391 -3.0391 10.6663 10.6663 11.1036 11.1036 11.6284 11.6284 12.4915 12.4915 15.1530 15.1530 15.3479 15.3479 15.6561 15.6561 17.2736 17.2736 17.7236 17.7236 18.7187 18.7187 19.1266 19.1266 19.7628 19.7628 19.8778 19.8778 19.9340 19.9340 20.2616 20.2616 20.8300 20.8300 21.0465 21.0465 22.0168 22.0168 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 0.0000 0.0000 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 0.1403 0.1483 ( 2794 PWs) bands (ev): -49.2327 -49.2327 -48.0689 -48.0689 -48.0551 -48.0551 -47.3450 -47.3450 -22.1179 -22.1179 -21.0176 -21.0176 -20.9750 -20.9750 -20.2066 -20.2066 -13.6091 -13.6091 -13.3198 -13.3198 -12.6578 -12.6578 -12.4711 -12.4711 -12.2755 -12.2755 -12.1417 -12.1417 -11.5100 -11.5100 -11.2889 -11.2889 -3.0186 -3.0186 10.3404 10.3404 11.0957 11.0957 11.6296 11.6296 13.0862 13.0862 14.3796 14.3796 15.6829 15.6829 16.0470 16.0470 16.5174 16.5174 18.2611 18.2611 18.6985 18.6985 18.9032 18.9032 19.7943 19.7943 20.1208 20.1208 20.5109 20.5109 20.6627 20.6627 20.8554 20.8554 21.2588 21.2588 21.6011 21.6011 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 0.0000 0.0000 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 0.2806-0.0000 ( 2792 PWs) bands (ev): -49.2281 -49.2281 -48.0608 -48.0608 -48.0516 -48.0516 -47.3460 -47.3460 -22.1347 -22.1347 -21.0130 -21.0130 -20.9942 -20.9942 -20.2520 -20.2520 -13.7314 -13.7314 -13.2872 -13.2872 -12.6555 -12.6555 -12.5274 -12.5274 -12.2386 -12.2386 -12.2065 -12.2065 -11.5296 -11.5296 -11.3697 -11.3697 -2.7597 -2.7597 9.9178 9.9178 10.6049 10.6049 11.0128 11.0128 13.6388 13.6388 15.2403 15.2403 15.7717 15.7717 16.7167 16.7167 17.9983 17.9983 18.1814 18.1814 18.5922 18.5922 19.0437 19.0437 19.2564 19.2564 19.6306 19.6306 20.0276 20.0276 20.8527 20.8527 21.0967 21.0967 21.2949 21.2949 21.9643 21.9643 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 0.9995 0.9995 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 0.2806 0.1483 ( 2787 PWs) bands (ev): -49.2280 -49.2280 -48.0608 -48.0608 -48.0517 -48.0517 -47.3460 -47.3460 -22.1347 -22.1347 -21.0125 -21.0125 -20.9939 -20.9939 -20.2526 -20.2526 -13.7309 -13.7309 -13.2922 -13.2922 -12.6100 -12.6100 -12.5376 -12.5376 -12.2536 -12.2536 -12.2336 -12.2336 -11.5288 -11.5288 -11.3624 -11.3624 -2.7432 -2.7432 9.9222 9.9222 10.3921 10.3921 11.0140 11.0140 14.0463 14.0463 14.9320 14.9320 15.8988 15.8988 16.9715 16.9715 17.5565 17.5565 18.1275 18.1275 18.4577 18.4577 18.9394 18.9394 19.1000 19.1000 20.0574 20.0574 20.3896 20.3896 20.8553 20.8553 21.2853 21.2853 21.4432 21.4432 21.8782 21.8782 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 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 0.4208-0.0000 ( 2762 PWs) bands (ev): -49.2243 -49.2243 -48.0545 -48.0545 -48.0485 -48.0485 -47.3467 -47.3467 -22.1484 -22.1484 -21.0278 -21.0278 -20.9886 -20.9886 -20.2908 -20.2908 -13.8241 -13.8241 -13.2659 -13.2659 -12.6541 -12.6541 -12.5055 -12.5055 -12.3166 -12.3166 -12.2157 -12.2157 -11.5667 -11.5667 -11.4113 -11.4113 -2.5304 -2.5304 9.1833 9.1833 10.4960 10.4960 10.6130 10.6130 15.0182 15.0182 15.1504 15.1504 16.0384 16.0384 16.9591 16.9591 18.0550 18.0550 18.3521 18.3521 18.7519 18.7519 18.8783 18.8783 19.6913 19.6913 19.9367 19.9367 20.3253 20.3253 20.6813 20.6813 20.9494 20.9494 21.5016 21.5016 22.1300 22.1300 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 0.0000 0.0000 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 0.4208 0.1483 ( 2781 PWs) bands (ev): -49.2243 -49.2243 -48.0542 -48.0542 -48.0489 -48.0489 -47.3468 -47.3468 -22.1484 -22.1484 -21.0186 -21.0186 -20.9977 -20.9977 -20.2910 -20.2910 -13.8217 -13.8217 -13.2652 -13.2652 -12.6374 -12.6374 -12.5195 -12.5195 -12.3508 -12.3508 -12.1950 -12.1950 -11.5652 -11.5652 -11.4077 -11.4077 -2.5165 -2.5165 9.1945 9.1945 10.3702 10.3702 10.6017 10.6017 15.0659 15.0659 15.2403 15.2403 15.9131 15.9131 17.1970 17.1970 18.0580 18.0580 18.3279 18.3279 18.6141 18.6141 18.6957 18.6957 19.4067 19.4067 19.8546 19.8546 20.4264 20.4264 20.8448 20.8448 21.3154 21.3154 22.0625 22.0625 22.3036 22.3036 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 0.0292 0.0292 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 = 0.1429-0.0000-0.0000 ( 2799 PWs) bands (ev): -49.2322 -49.2322 -48.0682 -48.0682 -48.0550 -48.0550 -47.3445 -47.3445 -22.1190 -22.1190 -21.0017 -21.0017 -20.9947 -20.9947 -20.2068 -20.2068 -13.6067 -13.6067 -13.3220 -13.3220 -12.6502 -12.6502 -12.5118 -12.5118 -12.2697 -12.2697 -12.1387 -12.1387 -11.4925 -11.4925 -11.2999 -11.2999 -3.0370 -3.0370 10.6746 10.6746 11.1451 11.1451 11.5364 11.5364 12.5087 12.5087 15.1785 15.1785 15.3305 15.3305 15.7258 15.7258 17.3030 17.3030 17.7406 17.7406 18.7745 18.7745 19.0209 19.0209 19.5915 19.5915 19.7816 19.7816 19.9296 19.9296 20.3838 20.3838 20.8226 20.8226 21.1755 21.1755 21.9729 21.9729 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 0.0000 0.0000 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 = 0.1429-0.0000 0.1483 ( 2791 PWs) bands (ev): -49.2322 -49.2322 -48.0685 -48.0685 -48.0546 -48.0546 -47.3445 -47.3445 -22.1191 -22.1191 -21.0189 -21.0189 -20.9762 -20.9762 -20.2079 -20.2079 -13.6068 -13.6068 -13.3269 -13.3269 -12.6563 -12.6563 -12.4698 -12.4698 -12.2832 -12.2832 -12.1471 -12.1471 -11.5100 -11.5100 -11.2963 -11.2963 -3.0165 -3.0165 10.3493 10.3493 11.1388 11.1388 11.5374 11.5374 13.1016 13.1016 14.3921 14.3921 15.7096 15.7096 16.0826 16.0826 16.5448 16.5448 18.3479 18.3479 18.5434 18.5434 18.9436 18.9436 19.6301 19.6301 20.1875 20.1875 20.4548 20.4548 20.7605 20.7605 20.8715 20.8715 21.2237 21.2237 21.5351 21.5351 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 0.0000 0.0000 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 = 0.1429 0.1403-0.0000 ( 2792 PWs) bands (ev): -49.2302 -49.2302 -48.0650 -48.0650 -48.0533 -48.0533 -47.3445 -47.3445 -22.1262 -22.1262 -21.0038 -21.0038 -20.9997 -20.9997 -20.2246 -20.2246 -13.6473 -13.6473 -13.3210 -13.3210 -12.6513 -12.6513 -12.5196 -12.5196 -12.2665 -12.2665 -12.1684 -12.1684 -11.5121 -11.5121 -11.3302 -11.3302 -2.9503 -2.9503 10.5490 10.5490 10.7326 10.7326 11.5043 11.5043 12.9161 12.9161 15.4218 15.4218 15.7887 15.7887 15.9588 15.9588 17.4921 17.4921 17.6806 17.6806 18.3964 18.3964 19.0216 19.0216 19.1638 19.1638 19.9118 19.9118 20.0712 20.0712 20.4978 20.4978 21.0362 21.0362 21.2892 21.2892 21.6176 21.6176 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 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 = 0.1429 0.1403 0.1483 ( 2786 PWs) bands (ev): -49.2302 -49.2302 -48.0652 -48.0652 -48.0531 -48.0531 -47.3445 -47.3445 -22.1262 -22.1262 -21.0179 -21.0179 -20.9845 -20.9845 -20.2255 -20.2255 -13.6476 -13.6476 -13.3264 -13.3264 -12.6383 -12.6383 -12.4947 -12.4947 -12.2780 -12.2780 -12.1881 -12.1881 -11.5209 -11.5209 -11.3268 -11.3268 -2.9311 -2.9311 10.3737 10.3737 10.6254 10.6254 11.5027 11.5027 13.4606 13.4606 14.7340 14.7340 16.1637 16.1637 16.2893 16.2893 16.7845 16.7845 17.8629 17.8629 18.6081 18.6081 18.7830 18.7830 19.1557 19.1557 19.9666 19.9666 20.2020 20.2020 20.7615 20.7615 20.9189 20.9189 21.4372 21.4372 21.9284 21.9284 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 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 = 0.1429 0.2806-0.0000 ( 2777 PWs) bands (ev): -49.2256 -49.2256 -48.0580 -48.0580 -48.0495 -48.0495 -47.3446 -47.3446 -22.1424 -22.1424 -21.0196 -21.0196 -20.9991 -20.9991 -20.2654 -20.2654 -13.7454 -13.7454 -13.3038 -13.3038 -12.6640 -12.6640 -12.5202 -12.5202 -12.2869 -12.2869 -12.2228 -12.2228 -11.5534 -11.5534 -11.3931 -11.3931 -2.7579 -2.7579 9.8755 9.8755 10.6471 10.6471 11.0986 11.0986 13.9869 13.9869 15.6467 15.6467 16.1981 16.1981 16.9208 16.9208 17.4845 17.4845 18.2275 18.2275 18.3455 18.3455 18.5559 18.5559 18.7316 18.7316 19.8369 19.8369 20.1557 20.1557 20.5080 20.5080 20.9347 20.9347 21.1003 21.1003 22.0519 22.0519 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 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 = 0.1429 0.2806 0.1483 ( 2782 PWs) bands (ev): -49.2256 -49.2256 -48.0578 -48.0578 -48.0496 -48.0496 -47.3446 -47.3446 -22.1424 -22.1424 -21.0170 -21.0170 -21.0011 -21.0011 -20.2659 -20.2659 -13.7449 -13.7449 -13.3079 -13.3079 -12.6263 -12.6263 -12.5284 -12.5284 -12.3088 -12.3088 -12.2348 -12.2348 -11.5520 -11.5520 -11.3898 -11.3898 -2.7413 -2.7413 9.8831 9.8831 10.4451 10.4451 11.0972 11.0972 14.4011 14.4011 15.3628 15.3628 16.3197 16.3197 17.1224 17.1224 17.3983 17.3983 17.8134 17.8134 18.2434 18.2434 18.4739 18.4739 18.8477 18.8477 19.0371 19.0371 20.5715 20.5715 20.9461 20.9461 21.3879 21.3879 21.9497 21.9497 22.0708 22.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4208-0.0000 ( 2783 PWs) bands (ev): -49.2220 -49.2220 -48.0523 -48.0523 -48.0465 -48.0465 -47.3447 -47.3447 -22.1558 -22.1558 -21.0332 -21.0332 -20.9971 -20.9971 -20.2993 -20.2993 -13.8245 -13.8245 -13.2834 -13.2834 -12.6760 -12.6760 -12.4964 -12.4964 -12.3720 -12.3720 -12.2284 -12.2284 -11.5761 -11.5761 -11.4448 -11.4448 -2.6058 -2.6058 9.4711 9.4711 10.5830 10.5830 10.7079 10.7079 15.2714 15.2714 15.5593 15.5593 16.4468 16.4468 16.9236 16.9236 17.6620 17.6620 17.8856 17.8856 18.1066 18.1066 18.6393 18.6393 19.3314 19.3314 19.7113 19.7113 19.9488 19.9488 20.8743 20.8743 21.9811 21.9811 22.0632 22.0632 22.6333 22.6333 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 0.8844 0.8844 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 = 0.1429 0.4208 0.1483 ( 2782 PWs) bands (ev): -49.2220 -49.2220 -48.0519 -48.0519 -48.0468 -48.0468 -47.3447 -47.3447 -22.1557 -22.1557 -21.0247 -21.0247 -21.0055 -21.0055 -20.2993 -20.2993 -13.8228 -13.8228 -13.2832 -13.2832 -12.6544 -12.6544 -12.5146 -12.5146 -12.3910 -12.3910 -12.2220 -12.2220 -11.5739 -11.5739 -11.4422 -11.4422 -2.5910 -2.5910 9.4813 9.4813 10.4477 10.4477 10.6914 10.6914 15.3978 15.3978 15.6958 15.6958 16.2699 16.2699 16.9649 16.9649 17.5833 17.5833 18.0499 18.0499 18.1618 18.1618 18.4363 18.4363 18.9682 18.9682 19.8618 19.8618 20.5356 20.5356 20.7603 20.7603 21.8674 21.8674 22.2846 22.2846 22.7889 22.7889 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 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 = 0.2857-0.0000-0.0000 ( 2789 PWs) bands (ev): -49.2265 -49.2265 -48.0593 -48.0593 -48.0501 -48.0501 -47.3444 -47.3444 -22.1388 -22.1388 -21.0168 -21.0168 -20.9985 -20.9985 -20.2561 -20.2561 -13.7340 -13.7340 -13.2985 -13.2985 -12.6575 -12.6575 -12.5255 -12.5255 -12.2586 -12.2586 -12.2197 -12.2197 -11.5338 -11.5338 -11.3900 -11.3900 -2.7532 -2.7532 9.9224 9.9224 10.6201 10.6201 10.8902 10.8902 13.6925 13.6925 15.2795 15.2795 15.7868 15.7868 16.8480 16.8480 18.0531 18.0531 18.2844 18.2844 18.3831 18.3831 19.0377 19.0377 19.1370 19.1370 19.6386 19.6386 19.9519 19.9519 20.7184 20.7184 21.1692 21.1692 21.1948 21.1948 22.1708 22.1708 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 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 = 0.2857-0.0000 0.1483 ( 2785 PWs) bands (ev): -49.2264 -49.2264 -48.0592 -48.0592 -48.0501 -48.0501 -47.3444 -47.3444 -22.1388 -22.1388 -21.0165 -21.0165 -20.9980 -20.9980 -20.2567 -20.2567 -13.7335 -13.7335 -13.3035 -13.3035 -12.6107 -12.6107 -12.5369 -12.5369 -12.2681 -12.2681 -12.2519 -12.2519 -11.5335 -11.5335 -11.3827 -11.3827 -2.7368 -2.7368 9.9273 9.9273 10.4135 10.4135 10.8874 10.8874 14.0963 14.0963 14.9711 14.9711 15.9177 15.9177 17.0965 17.0965 17.6522 17.6522 18.1826 18.1826 18.2664 18.2664 18.8803 18.8803 19.0410 19.0410 19.9164 19.9164 20.4082 20.4082 20.8477 20.8477 21.1834 21.1834 21.5330 21.5330 21.9400 21.9400 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 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 = 0.2857 0.1403-0.0000 ( 2786 PWs) bands (ev): -49.2245 -49.2245 -48.0569 -48.0569 -48.0484 -48.0484 -47.3435 -47.3435 -22.1453 -22.1453 -21.0223 -21.0223 -21.0021 -21.0021 -20.2683 -20.2683 -13.7483 -13.7483 -13.3103 -13.3103 -12.6655 -12.6655 -12.5202 -12.5202 -12.2974 -12.2974 -12.2336 -12.2336 -11.5582 -11.5582 -11.4051 -11.4051 -2.7536 -2.7536 9.8606 9.8606 10.6579 10.6579 11.0333 11.0333 14.0198 14.0198 15.6628 15.6628 16.1827 16.1827 17.0255 17.0255 17.4819 17.4819 18.1792 18.1792 18.3187 18.3187 18.5454 18.5454 18.7265 18.7265 19.8329 19.8329 20.1498 20.1498 20.5236 20.5236 20.8566 20.8566 21.0737 21.0737 22.1622 22.1622 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 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 = 0.2857 0.1403 0.1483 ( 2769 PWs) bands (ev): -49.2245 -49.2245 -48.0567 -48.0567 -48.0485 -48.0485 -47.3435 -47.3435 -22.1453 -22.1453 -21.0198 -21.0198 -21.0040 -21.0040 -20.2687 -20.2687 -13.7478 -13.7478 -13.3143 -13.3143 -12.6271 -12.6271 -12.5288 -12.5288 -12.3181 -12.3181 -12.2465 -12.2465 -11.5568 -11.5568 -11.4021 -11.4021 -2.7370 -2.7370 9.8685 9.8685 10.4593 10.4593 11.0298 11.0298 14.4312 14.4312 15.3798 15.3798 16.3043 16.3043 17.2070 17.2070 17.4297 17.4297 17.8647 17.8647 18.1501 18.1501 18.3963 18.3963 18.8550 18.8550 19.0181 19.0181 20.6180 20.6180 20.9696 20.9696 21.3532 21.3532 21.9265 21.9265 22.0214 22.0214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2806-0.0000 ( 2764 PWs) bands (ev): -49.2202 -49.2202 -48.0515 -48.0515 -48.0446 -48.0446 -47.3415 -47.3415 -22.1602 -22.1602 -21.0349 -21.0349 -21.0100 -21.0100 -20.2959 -20.2959 -13.7913 -13.7913 -13.3188 -13.3188 -12.6834 -12.6834 -12.5170 -12.5170 -12.3803 -12.3803 -12.2668 -12.2668 -11.5947 -11.5947 -11.4509 -11.4509 -2.7613 -2.7613 9.8957 9.8957 10.7447 10.7447 11.1206 11.1206 14.7247 14.7247 16.4166 16.4166 16.7300 16.7300 16.8668 16.8668 17.6757 17.6757 17.7734 17.7734 17.8992 17.8992 17.9515 17.9515 18.6507 18.6507 19.2757 19.2757 19.5128 19.5128 20.9362 20.9362 21.5344 21.5344 22.1052 22.1052 22.2751 22.2751 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2806 0.1483 ( 2782 PWs) bands (ev): -49.2202 -49.2202 -48.0513 -48.0513 -48.0449 -48.0449 -47.3415 -47.3415 -22.1602 -22.1602 -21.0288 -21.0288 -21.0159 -21.0159 -20.2961 -20.2961 -13.7910 -13.7910 -13.3208 -13.3208 -12.6595 -12.6595 -12.5219 -12.5219 -12.3987 -12.3987 -12.2689 -12.2689 -11.5921 -11.5921 -11.4540 -11.4540 -2.7446 -2.7446 9.9056 9.9056 10.5590 10.5590 11.1153 11.1153 15.1760 15.1760 16.2829 16.2829 16.7383 16.7383 16.8012 16.8012 17.5009 17.5009 17.6581 17.6581 17.8258 17.8258 17.9225 17.9225 18.1465 18.1465 19.3678 19.3678 20.3920 20.3920 20.8930 20.8930 21.6649 21.6649 22.5277 22.5277 22.8474 22.8474 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 0.3439 0.3439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4208-0.0000 ( 2771 PWs) bands (ev): -49.2167 -49.2167 -48.0472 -48.0472 -48.0416 -48.0416 -47.3399 -47.3399 -22.1724 -22.1724 -21.0454 -21.0454 -21.0163 -21.0163 -20.3184 -20.3184 -13.8342 -13.8342 -13.3100 -13.3100 -12.7000 -12.7000 -12.5114 -12.5114 -12.4580 -12.4580 -12.2917 -12.2917 -11.5909 -11.5909 -11.5131 -11.5131 -2.7740 -2.7740 10.1339 10.1339 10.7858 10.7858 10.9339 10.9339 15.2461 15.2461 16.3922 16.3922 16.7131 16.7131 16.8003 16.8003 17.4057 17.4057 17.4856 17.4856 17.6125 17.6125 18.4606 18.4606 18.7164 18.7164 19.5785 19.5785 20.4189 20.4189 21.5317 21.5317 22.0903 22.0903 22.8166 22.8166 23.3310 23.3310 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 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 = 0.2857 0.4208 0.1483 ( 2786 PWs) bands (ev): -49.2168 -49.2168 -48.0468 -48.0468 -48.0420 -48.0420 -47.3399 -47.3399 -22.1724 -22.1724 -21.0384 -21.0384 -21.0232 -21.0232 -20.3184 -20.3184 -13.8341 -13.8341 -13.3104 -13.3104 -12.6825 -12.6825 -12.5222 -12.5222 -12.4660 -12.4660 -12.2916 -12.2916 -11.5903 -11.5903 -11.5160 -11.5160 -2.7573 -2.7573 10.1417 10.1417 10.6253 10.6253 10.9083 10.9083 15.6559 15.6559 16.3961 16.3961 16.4995 16.4995 16.8812 16.8812 17.0538 17.0538 17.4163 17.4163 18.0879 18.0879 18.3526 18.3526 18.4820 18.4820 20.0236 20.0236 20.3786 20.3786 21.4435 21.4435 22.1316 22.1316 22.9050 22.9050 23.1771 23.1771 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 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 = 0.4286-0.0000-0.0000 ( 2752 PWs) bands (ev): -49.2217 -49.2217 -48.0520 -48.0520 -48.0461 -48.0461 -47.3443 -47.3443 -22.1550 -22.1550 -21.0338 -21.0338 -20.9953 -20.9953 -20.2972 -20.2972 -13.8332 -13.8332 -13.2766 -13.2766 -12.6607 -12.6607 -12.5099 -12.5099 -12.3325 -12.3325 -12.2384 -12.2384 -11.5804 -11.5804 -11.4362 -11.4362 -2.5205 -2.5205 9.1607 9.1607 10.4146 10.4146 10.5749 10.5749 15.0898 15.0898 15.1788 15.1788 16.1070 16.1070 17.0729 17.0729 17.8085 17.8085 18.3533 18.3533 18.6524 18.6524 18.8435 18.8435 19.6465 19.6465 20.2057 20.2057 20.2627 20.2627 20.6146 20.6146 20.8064 20.8064 21.6197 21.6197 22.0297 22.0297 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 0.0000 0.0000 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 = 0.4286-0.0000 0.1483 ( 2773 PWs) bands (ev): -49.2218 -49.2218 -48.0517 -48.0517 -48.0465 -48.0465 -47.3443 -47.3443 -22.1549 -22.1549 -21.0248 -21.0248 -21.0043 -21.0043 -20.2973 -20.2973 -13.8310 -13.8310 -13.2760 -13.2760 -12.6416 -12.6416 -12.5256 -12.5256 -12.3662 -12.3662 -12.2189 -12.2189 -11.5784 -11.5784 -11.4330 -11.4330 -2.5066 -2.5066 9.1724 9.1724 10.3771 10.3771 10.4773 10.4773 15.1165 15.1165 15.2810 15.2810 15.9681 15.9681 17.2921 17.2921 18.0807 18.0807 18.1284 18.1284 18.3855 18.3855 18.7694 18.7694 19.1988 19.1988 20.1308 20.1308 20.4394 20.4394 20.9299 20.9299 21.4010 21.4010 21.9620 21.9620 22.4461 22.4461 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 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 = 0.4286 0.1403-0.0000 ( 2764 PWs) bands (ev): -49.2199 -49.2199 -48.0503 -48.0503 -48.0445 -48.0445 -47.3427 -47.3427 -22.1610 -22.1610 -21.0380 -21.0380 -21.0025 -21.0025 -20.3044 -20.3044 -13.8331 -13.8331 -13.2904 -13.2904 -12.6810 -12.6810 -12.5023 -12.5023 -12.3837 -12.3837 -12.2451 -12.2451 -11.5883 -11.5883 -11.4627 -11.4627 -2.5984 -2.5984 9.4362 9.4362 10.5358 10.5358 10.6741 10.6741 15.3192 15.3192 15.5587 15.5587 16.4560 16.4560 16.9962 16.9962 17.5821 17.5821 17.7586 17.7586 18.0550 18.0550 18.5953 18.5953 19.3282 19.3282 19.7810 19.7810 20.1056 20.1056 20.9442 20.9442 21.8976 21.8976 22.0509 22.0509 22.6989 22.6989 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 0.9063 0.9063 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 = 0.4286 0.1403 0.1483 ( 2772 PWs) bands (ev): -49.2200 -49.2200 -48.0500 -48.0500 -48.0449 -48.0449 -47.3427 -47.3427 -22.1610 -22.1610 -21.0296 -21.0296 -21.0108 -21.0108 -20.3044 -20.3044 -13.8315 -13.8315 -13.2902 -13.2902 -12.6584 -12.6584 -12.5208 -12.5208 -12.4024 -12.4024 -12.2396 -12.2396 -11.5859 -11.5859 -11.4604 -11.4604 -2.5837 -2.5837 9.4467 9.4467 10.4608 10.4608 10.5985 10.5985 15.4177 15.4177 15.7051 15.7051 16.2751 16.2751 16.9929 16.9929 17.5835 17.5835 17.9375 17.9375 18.0651 18.0651 18.4664 18.4664 18.9535 18.9535 19.9767 19.9767 20.4906 20.4906 20.9323 20.9323 21.8532 21.8532 22.3621 22.3621 22.7938 22.7938 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 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 = 0.4286 0.2806-0.0000 ( 2771 PWs) bands (ev): -49.2158 -49.2158 -48.0463 -48.0463 -48.0407 -48.0407 -47.3390 -47.3390 -22.1748 -22.1748 -21.0476 -21.0476 -21.0187 -21.0187 -20.3207 -20.3207 -13.8395 -13.8395 -13.3113 -13.3113 -12.7028 -12.7028 -12.5170 -12.5170 -12.4611 -12.4611 -12.2978 -12.2978 -11.5992 -11.5992 -11.5174 -11.5174 -2.7712 -2.7712 10.0895 10.0895 10.7864 10.7864 10.9232 10.9232 15.2538 15.2538 16.3510 16.3510 16.6958 16.6958 16.7854 16.7854 17.3596 17.3596 17.4352 17.4352 17.5487 17.5487 18.4970 18.4970 18.7990 18.7990 19.5832 19.5832 20.5654 20.5654 21.5460 21.5460 22.1752 22.1752 22.8300 22.8300 23.3989 23.3989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2806 0.1483 ( 2771 PWs) bands (ev): -49.2158 -49.2158 -48.0459 -48.0459 -48.0411 -48.0411 -47.3390 -47.3390 -22.1748 -22.1748 -21.0406 -21.0406 -21.0255 -21.0255 -20.3207 -20.3207 -13.8393 -13.8393 -13.3117 -13.3117 -12.6855 -12.6855 -12.5269 -12.5269 -12.4694 -12.4694 -12.2977 -12.2977 -11.5987 -11.5987 -11.5204 -11.5204 -2.7545 -2.7545 10.0976 10.0976 10.6355 10.6355 10.8883 10.8883 15.6443 15.6443 16.3556 16.3556 16.4584 16.4584 16.8802 16.8802 17.0164 17.0164 17.4059 17.4059 18.0630 18.0630 18.3939 18.3939 18.5181 18.5181 20.0328 20.0328 20.4542 20.4542 21.4644 21.4644 22.2148 22.2148 22.8556 22.8556 23.2050 23.2050 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 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 = 0.4286 0.4208-0.0000 ( 2787 PWs) bands (ev): -49.2126 -49.2126 -48.0431 -48.0431 -48.0378 -48.0378 -47.3361 -47.3361 -22.1861 -22.1861 -21.0555 -21.0555 -21.0319 -21.0319 -20.3340 -20.3340 -13.8522 -13.8522 -13.3163 -13.3163 -12.7014 -12.7014 -12.5536 -12.5536 -12.5011 -12.5011 -12.3651 -12.3651 -11.5938 -11.5938 -11.5644 -11.5644 -2.9077 -2.9077 10.6778 10.6778 10.9603 10.9603 11.1320 11.1320 14.9320 14.9320 16.1648 16.1648 16.2909 16.2909 16.3808 16.3808 17.3146 17.3146 17.7940 17.7940 18.0734 18.0734 18.5713 18.5713 18.9439 18.9439 20.6534 20.6534 21.4106 21.4106 21.7473 21.7473 22.5106 22.5106 22.8506 22.8506 23.5346 23.5346 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 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 = 0.4286 0.4208 0.1483 ( 2788 PWs) bands (ev): -49.2126 -49.2126 -48.0427 -48.0427 -48.0382 -48.0382 -47.3361 -47.3361 -22.1861 -22.1861 -21.0496 -21.0496 -21.0376 -21.0376 -20.3340 -20.3340 -13.8529 -13.8529 -13.3167 -13.3167 -12.7033 -12.7033 -12.5440 -12.5440 -12.5100 -12.5100 -12.3529 -12.3529 -11.6010 -11.6010 -11.5713 -11.5713 -2.8894 -2.8894 10.6811 10.6811 10.7760 10.7760 11.1030 11.1030 15.3935 15.3935 16.1293 16.1293 16.1971 16.1971 16.5970 16.5970 16.8026 16.8026 17.7279 17.7279 17.9380 17.9380 18.9318 18.9318 19.2088 19.2088 20.6104 20.6104 21.2800 21.2800 21.5394 21.5394 22.6171 22.6171 22.8987 22.8987 23.6355 23.6355 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 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 19.3591 ev ! total energy = -594.88952276 Ry Harris-Foulkes estimate = -594.88952276 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.72169535 Ry hartree contribution = 64.77733999 Ry xc contribution = -171.07243366 Ry ewald contribution = -423.87261771 Ry smearing contrib. (-TS) = -0.00011605 Ry convergence has been achieved in 12 iterations Writing output data file Ta4O.save init_run : 1.89s CPU 1.97s WALL ( 1 calls) electrons : 47.68s CPU 48.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.06s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.35s CPU 42.11s WALL ( 12 calls) sum_band : 5.61s CPU 5.72s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.69s CPU 0.71s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 800 calls) cegterg : 39.94s CPU 40.56s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.71s WALL ( 384 calls) addusdens : 0.26s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 19.44s CPU 20.05s WALL ( 1838 calls) s_psi : 1.77s CPU 1.82s WALL ( 1838 calls) g_psi : 0.07s CPU 0.05s WALL ( 1422 calls) cdiaghg : 15.90s CPU 15.90s WALL ( 1806 calls) cegterg:over : 1.40s CPU 1.37s WALL ( 1422 calls) cegterg:upda : 1.02s CPU 1.06s WALL ( 1422 calls) cegterg:last : 0.37s CPU 0.36s WALL ( 384 calls) cdiaghg:chol : 0.99s CPU 0.91s WALL ( 1806 calls) cdiaghg:inve : 0.50s CPU 0.60s WALL ( 1806 calls) cdiaghg:para : 0.98s CPU 1.05s WALL ( 3612 calls) Called by h_psi: h_psi:vloc : 15.18s CPU 15.90s WALL ( 1838 calls) h_psi:vnl : 4.21s CPU 4.08s WALL ( 1838 calls) add_vuspsi : 2.25s CPU 2.23s WALL ( 1838 calls) General routines calbec : 2.48s CPU 2.39s WALL ( 2222 calls) fft : 0.10s CPU 0.07s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 16.68s CPU 17.60s WALL ( 348312 calls) interpolate : 0.04s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 7.60s CPU 7.94s WALL ( 348799 calls) PWSCF : 52.32s CPU 55.27s WALL This run was terminated on: 21: 4: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=