Program PWSCF v.5.4.0 starts on 20Mar2017 at 19: 3:24 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 50 14 2437 1096 168 Max 86 51 15 2440 1115 171 Sum 6145 3631 1039 175567 79815 12227 bravais-lattice index = 14 lattice parameter (alat) = 16.5408 a.u. unit-cell volume = 1775.7986 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.540772 celldm(2)= 1.000000 celldm(3)= 0.453102 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.453102 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.207010 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3678349), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7356699), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.1035048), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3678349), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7356699), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.1035048), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3678349), wk = 0.0370370 k( 11) = ( 0.3333333 0.5773503 0.7356699), wk = 0.0370370 k( 12) = ( 0.3333333 0.5773503 -1.1035048), wk = 0.0370370 k( 13) = ( -0.3333333 -0.5773503 0.3678349), wk = 0.0370370 k( 14) = ( -0.3333333 -0.5773503 0.7356699), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 13) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0370370 k( 14) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0370370 Dense grid: 175567 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 79815 G-vectors FFT dimensions: ( 75, 75, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 288, 172) NL pseudopotentials 0.88 Mb ( 144, 400) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2439) G-vector shells 0.01 Mb ( 1206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 288, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.10 Mb ( 400, 2, 172) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.93895, renormalised to 144.00000 Starting wfc are 238 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 29.4 secs total energy = -930.33663441 Ry Harris-Foulkes estimate = -935.49908817 Ry estimated scf accuracy < 6.74356433 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 4.1 total cpu time spent up to now is 58.1 secs total energy = -927.69532641 Ry Harris-Foulkes estimate = -938.75946555 Ry estimated scf accuracy < 32.04070877 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 4.2 total cpu time spent up to now is 81.2 secs total energy = -933.91041637 Ry Harris-Foulkes estimate = -934.32215741 Ry estimated scf accuracy < 1.24352811 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 3.4 negative rho (up, down): 2.206E-05 0.000E+00 total cpu time spent up to now is 99.2 secs total energy = -933.91096953 Ry Harris-Foulkes estimate = -934.02707804 Ry estimated scf accuracy < 0.35345310 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 5.4 negative rho (up, down): 5.664E-05 0.000E+00 total cpu time spent up to now is 123.0 secs total energy = -933.98848207 Ry Harris-Foulkes estimate = -934.00185022 Ry estimated scf accuracy < 0.04215021 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 6.6 negative rho (up, down): 1.195E-04 0.000E+00 total cpu time spent up to now is 146.5 secs total energy = -933.99031834 Ry Harris-Foulkes estimate = -933.99455770 Ry estimated scf accuracy < 0.01385481 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-06, avg # of iterations = 4.2 negative rho (up, down): 1.434E-04 0.000E+00 total cpu time spent up to now is 169.5 secs total energy = -933.99071651 Ry Harris-Foulkes estimate = -933.99445830 Ry estimated scf accuracy < 0.00807490 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 5.7 negative rho (up, down): 1.259E-04 0.000E+00 total cpu time spent up to now is 191.2 secs total energy = -933.99221775 Ry Harris-Foulkes estimate = -933.99237693 Ry estimated scf accuracy < 0.00049243 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 4.6 negative rho (up, down): 1.225E-04 0.000E+00 total cpu time spent up to now is 219.0 secs total energy = -933.99259056 Ry Harris-Foulkes estimate = -933.99291986 Ry estimated scf accuracy < 0.00112285 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 2.6 negative rho (up, down): 1.284E-04 0.000E+00 total cpu time spent up to now is 236.5 secs total energy = -933.99256993 Ry Harris-Foulkes estimate = -933.99265726 Ry estimated scf accuracy < 0.00024095 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.9 negative rho (up, down): 1.266E-04 0.000E+00 total cpu time spent up to now is 259.3 secs total energy = -933.99265476 Ry Harris-Foulkes estimate = -933.99265689 Ry estimated scf accuracy < 0.00000848 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 3.4 negative rho (up, down): 1.260E-04 0.000E+00 total cpu time spent up to now is 278.1 secs total energy = -933.99265391 Ry Harris-Foulkes estimate = -933.99265586 Ry estimated scf accuracy < 0.00000435 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.8 negative rho (up, down): 1.266E-04 0.000E+00 total cpu time spent up to now is 299.7 secs total energy = -933.99265523 Ry Harris-Foulkes estimate = -933.99265543 Ry estimated scf accuracy < 0.00000048 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 3.7 negative rho (up, down): 1.267E-04 0.000E+00 total cpu time spent up to now is 319.2 secs total energy = -933.99265529 Ry Harris-Foulkes estimate = -933.99265531 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 4.2 negative rho (up, down): 1.267E-04 0.000E+00 total cpu time spent up to now is 341.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9941 PWs) bands (ev): -48.3641 -48.3641 -48.3594 -48.3594 -48.3594 -48.3594 -26.0052 -26.0052 -25.9898 -25.9898 -25.9519 -25.9519 -24.0208 -24.0208 -23.9919 -23.9919 -23.9140 -23.9140 -23.8466 -23.8466 -23.8355 -23.8355 -23.8229 -23.8229 -21.3739 -21.3739 -21.3669 -21.3669 -21.3663 -21.3663 -12.5104 -12.5104 -12.4214 -12.4214 -11.2022 -11.2022 -11.2021 -11.2021 -11.0840 -11.0840 -11.0688 -11.0688 -10.3136 -10.3136 -10.2218 -10.2218 -10.2196 -10.2196 -10.0712 -10.0712 -9.9960 -9.9960 -9.9212 -9.9212 -5.0641 -5.0641 -5.0449 -5.0449 -5.0190 -5.0190 -4.8125 -4.8125 -4.7994 -4.7994 -4.7811 -4.7811 -4.7347 -4.7347 -4.7232 -4.7232 -4.7185 -4.7185 -0.6229 -0.6229 -0.1927 -0.1927 0.5589 0.5589 0.5616 0.5616 1.0794 1.0794 1.1174 1.1174 2.4837 2.4837 2.5025 2.5025 2.5752 2.5752 2.5868 2.5868 2.5913 2.5913 2.9583 2.9583 3.5108 3.5108 3.5621 3.5621 3.8478 3.8478 3.8592 3.8592 3.9192 3.9192 4.0625 4.0625 4.0654 4.0654 4.9214 4.9214 5.0058 5.0058 5.0076 5.0076 5.0143 5.0143 5.0350 5.0350 5.1335 5.1335 5.1353 5.1353 5.2140 5.2140 5.2169 5.2169 5.3632 5.3632 5.3830 5.3830 5.4895 5.4895 5.5443 5.5443 5.5489 5.5489 5.6352 5.6352 5.6390 5.6390 6.1686 6.1686 8.4209 8.4209 8.9842 8.9842 9.0503 9.0503 9.5323 9.5323 9.6079 9.6079 9.9535 9.9535 10.3642 10.3642 10.4283 10.4283 11.2163 11.2163 11.5135 11.5135 12.5758 12.5758 12.8605 12.8605 12.8630 12.8630 12.8808 12.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3678 ( 9965 PWs) bands (ev): -48.3634 -48.3634 -48.3589 -48.3589 -48.3589 -48.3589 -26.0135 -26.0113 -25.9973 -25.9973 -25.9598 -25.9598 -24.0196 -24.0196 -23.9927 -23.9927 -23.9199 -23.9174 -23.8718 -23.8657 -23.8617 -23.8617 -23.8501 -23.8501 -21.3693 -21.3693 -21.3634 -21.3634 -21.3629 -21.3629 -12.5099 -12.5099 -12.4105 -12.4105 -11.1907 -11.1887 -11.1887 -11.1881 -11.0766 -11.0766 -11.0607 -11.0606 -10.1915 -10.1915 -10.0594 -10.0095 -9.9923 -9.9923 -9.9590 -9.9253 -9.9253 -9.9057 -9.8986 -9.8986 -5.0715 -5.0715 -5.0592 -5.0592 -5.0359 -5.0343 -4.8287 -4.8206 -4.8206 -4.8038 -4.7932 -4.7932 -4.7635 -4.7635 -4.7593 -4.7385 -4.7385 -4.7330 -0.6146 -0.6146 -0.1806 -0.1806 0.5557 0.5557 0.5580 0.5581 1.0863 1.0906 1.1258 1.1258 2.2161 2.2161 2.4309 2.4309 2.5172 2.5172 2.5927 2.5927 2.6048 2.6102 2.9713 2.9713 3.1608 3.1684 3.1684 3.1753 3.5025 3.5025 3.5065 3.5090 3.5320 3.5320 3.6751 3.6751 3.7004 3.7085 4.1023 4.1023 4.5681 4.5747 4.5747 4.5881 4.9434 4.9434 5.0327 5.0327 5.0366 5.0374 5.1011 5.1011 5.1357 5.1412 5.1894 5.1894 5.3707 5.3794 5.3814 5.3814 5.5758 5.5758 5.5802 5.5878 5.7001 5.7032 5.7032 5.7080 5.7137 5.7137 6.1389 6.1389 9.0236 9.0236 9.3955 9.3955 9.4289 9.4947 9.5931 9.5931 9.6385 9.6955 10.0230 10.0230 10.5903 10.6155 10.6659 10.6659 11.2591 11.2591 12.0147 12.0147 13.1128 13.1128 13.6076 13.6383 13.6410 13.6410 13.6532 13.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7357 ( 9964 PWs) bands (ev): -48.3622 -48.3622 -48.3575 -48.3575 -48.3575 -48.3575 -26.0283 -26.0261 -26.0125 -26.0125 -25.9762 -25.9762 -24.0180 -24.0180 -23.9981 -23.9981 -23.9493 -23.9493 -23.9077 -23.9077 -23.9022 -23.9022 -23.8916 -23.8880 -21.3600 -21.3600 -21.3563 -21.3563 -21.3562 -21.3562 -12.5101 -12.5101 -12.3886 -12.3886 -11.1714 -11.1695 -11.1685 -11.1685 -11.0622 -11.0622 -11.0454 -11.0453 -10.1386 -10.1386 -10.0204 -10.0114 -9.9361 -9.9361 -9.3973 -9.3973 -9.3969 -9.3884 -9.3884 -9.3830 -5.1127 -5.1127 -5.0738 -5.0689 -5.0640 -5.0640 -4.8715 -4.8715 -4.8419 -4.8256 -4.8140 -4.8140 -4.8047 -4.8047 -4.7942 -4.7737 -4.7737 -4.7733 -0.5976 -0.5976 -0.1563 -0.1563 0.5442 0.5442 0.5453 0.5453 1.0989 1.1079 1.1381 1.1381 1.7905 1.7905 2.1560 2.1560 2.1632 2.1690 2.1690 2.1782 2.3359 2.3359 2.5072 2.5214 2.5214 2.5217 2.5451 2.5451 2.7508 2.7508 2.7561 2.7774 3.0134 3.0134 3.1045 3.1045 3.5160 3.5160 3.5232 3.5343 3.8105 3.8105 3.8380 3.8383 4.5038 4.5038 4.8388 4.8388 4.8389 4.8390 5.0704 5.0704 5.1175 5.1177 5.3496 5.3496 5.3749 5.3802 5.3836 5.3836 5.6328 5.6328 5.6383 5.6463 5.8591 5.8591 6.1303 6.1303 6.1504 6.1519 6.1635 6.1635 9.5826 9.5826 9.6497 9.6636 10.1431 10.1431 10.4328 10.4328 10.5008 10.5076 10.6221 10.6221 11.2494 11.2494 11.2711 11.2877 11.3846 11.3846 12.9693 12.9693 13.4048 13.4048 13.9797 13.9917 14.0429 14.0429 14.1565 14.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1035 ( 10024 PWs) bands (ev): -48.3617 -48.3617 -48.3571 -48.3571 -48.3571 -48.3571 -26.0349 -26.0349 -26.0204 -26.0204 -25.9847 -25.9847 -24.0179 -24.0179 -24.0047 -24.0047 -23.9721 -23.9721 -23.9270 -23.9270 -23.9257 -23.9257 -23.8920 -23.8920 -21.3554 -21.3554 -21.3528 -21.3528 -21.3528 -21.3528 -12.5106 -12.5106 -12.3775 -12.3775 -11.1627 -11.1627 -11.1602 -11.1602 -11.0551 -11.0551 -11.0380 -11.0380 -10.1276 -10.1276 -10.0157 -10.0157 -9.9364 -9.9364 -9.0767 -9.0767 -9.0754 -9.0754 -9.0742 -9.0742 -5.1350 -5.1350 -5.0907 -5.0907 -5.0659 -5.0659 -4.8996 -4.8996 -4.8504 -4.8504 -4.8237 -4.8237 -4.8202 -4.8202 -4.7913 -4.7913 -4.7911 -4.7911 -0.5889 -0.5889 -0.1442 -0.1442 0.5279 0.5279 0.5280 0.5280 1.0966 1.0966 1.1236 1.1236 1.4799 1.4799 1.5363 1.5363 1.5401 1.5401 1.7417 1.7417 2.0395 2.0395 2.2871 2.2871 2.3005 2.3005 2.4989 2.4989 2.7254 2.7254 2.7448 2.7448 2.9053 2.9053 3.0359 3.0359 3.2394 3.2394 3.2532 3.2532 3.8065 3.8065 3.8355 3.8355 4.3124 4.3124 4.7789 4.7789 4.7791 4.7791 5.0588 5.0588 5.1076 5.1076 5.3709 5.3709 5.3784 5.3784 5.4129 5.4129 5.6120 5.6120 5.6219 5.6219 5.8649 5.8649 6.1336 6.1336 6.2885 6.2885 6.2998 6.2998 9.6092 9.6092 9.6829 9.6829 10.7089 10.7089 10.9585 10.9585 11.0290 11.0290 11.0430 11.0430 11.2854 11.2854 11.7073 11.7073 11.7885 11.7885 13.2589 13.2589 13.4755 13.4755 14.0410 14.0410 14.1007 14.1007 14.4689 14.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9976 PWs) bands (ev): -48.3643 -48.3643 -48.3595 -48.3595 -48.3594 -48.3594 -26.0052 -26.0052 -25.9896 -25.9896 -25.9522 -25.9522 -24.0206 -24.0205 -23.9913 -23.9913 -23.9148 -23.9148 -23.8466 -23.8466 -23.8353 -23.8353 -23.8232 -23.8231 -21.3720 -21.3719 -21.3682 -21.3680 -21.3672 -21.3670 -12.4780 -12.4736 -12.4510 -12.4463 -11.2564 -11.2560 -11.1652 -11.1628 -11.1206 -11.1122 -11.0606 -11.0551 -10.2705 -10.2694 -10.2275 -10.2270 -10.2197 -10.2197 -10.0392 -10.0386 -10.0117 -10.0094 -9.9450 -9.9423 -5.0574 -5.0550 -5.0451 -5.0415 -5.0283 -5.0271 -4.8067 -4.8038 -4.7984 -4.7942 -4.7849 -4.7834 -4.7363 -4.7335 -4.7293 -4.7258 -4.7201 -4.7191 -0.5202 -0.5099 -0.3414 -0.3285 0.5208 0.5224 0.6216 0.6220 0.8685 0.8811 1.0427 1.0504 2.2542 2.2602 2.5266 2.5297 2.5521 2.5527 2.7506 2.7964 2.8858 2.9241 3.1989 3.2032 3.7651 3.7672 3.8040 3.8075 3.8146 3.8534 3.9148 3.9632 4.0086 4.0118 4.1198 4.1236 4.2568 4.2616 4.5063 4.5218 4.6815 4.6899 4.7432 4.7467 4.8351 4.8363 4.8985 4.8997 5.0548 5.0614 5.1146 5.1157 5.1696 5.1702 5.2433 5.2471 5.2972 5.3081 5.3939 5.4058 5.4241 5.4259 5.4728 5.4767 5.5545 5.5571 5.6572 5.6582 5.8391 5.8431 6.0583 6.0620 8.6138 8.6243 8.8279 8.8443 9.0412 9.0452 9.7860 9.8036 9.8857 9.9045 10.0733 10.0821 10.2947 10.2971 10.3926 10.3973 10.9631 10.9649 11.8902 11.8905 12.4803 12.4812 12.6414 12.6438 12.8732 12.8753 12.9362 12.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3678 ( 9980 PWs) bands (ev): -48.3636 -48.3636 -48.3589 -48.3589 -48.3588 -48.3588 -26.0135 -26.0113 -25.9971 -25.9971 -25.9601 -25.9601 -24.0195 -24.0194 -23.9922 -23.9921 -23.9206 -23.9179 -23.8720 -23.8658 -23.8614 -23.8614 -23.8503 -23.8502 -21.3677 -21.3677 -21.3645 -21.3643 -21.3636 -21.3634 -12.4736 -12.4698 -12.4419 -12.4379 -11.2412 -11.2403 -11.1576 -11.1554 -11.1119 -11.1035 -11.0556 -11.0498 -10.1221 -10.1161 -10.0687 -10.0417 -9.9927 -9.9875 -9.9602 -9.9239 -9.9218 -9.9186 -9.9113 -9.9081 -5.0701 -5.0648 -5.0581 -5.0544 -5.0458 -5.0412 -4.8295 -4.8218 -4.8093 -4.8067 -4.7957 -4.7901 -4.7687 -4.7654 -4.7559 -4.7452 -4.7346 -4.7314 -0.5083 -0.4982 -0.3283 -0.3157 0.5218 0.5232 0.6254 0.6268 0.8707 0.8833 1.0453 1.0531 2.2476 2.2543 2.3098 2.3226 2.3401 2.3428 2.7606 2.8101 2.8731 2.9141 3.1525 3.1629 3.2079 3.2290 3.2771 3.2811 3.4914 3.4957 3.5587 3.5715 3.6832 3.7008 3.9099 3.9328 3.9650 3.9971 4.1168 4.1336 4.3677 4.3732 4.5742 4.5858 4.6331 4.6383 4.7027 4.7084 4.8284 4.8379 4.9329 4.9380 5.0575 5.0611 5.1808 5.1870 5.2407 5.2451 5.4576 5.4650 5.5596 5.5618 5.6104 5.6122 5.6462 5.6503 5.6703 5.6720 5.8786 5.8823 6.0657 6.0696 9.1127 9.1283 9.3013 9.3184 9.4669 9.4839 9.8152 9.8362 9.9075 9.9302 10.2440 10.2670 10.4617 10.4763 10.6324 10.6424 11.0163 11.0181 12.3167 12.3170 12.8104 12.8147 13.5819 13.5893 13.6315 13.6374 13.7439 13.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7357 ( 9970 PWs) bands (ev): -48.3622 -48.3622 -48.3576 -48.3576 -48.3576 -48.3576 -26.0283 -26.0262 -26.0123 -26.0123 -25.9764 -25.9764 -24.0180 -24.0179 -23.9977 -23.9976 -23.9497 -23.9494 -23.9075 -23.9074 -23.9022 -23.9022 -23.8922 -23.8884 -21.3592 -21.3592 -21.3570 -21.3570 -21.3563 -21.3562 -12.4663 -12.4635 -12.4234 -12.4203 -11.2184 -11.2175 -11.1450 -11.1434 -11.0991 -11.0908 -11.0457 -11.0395 -10.0793 -10.0719 -10.0264 -10.0179 -9.9435 -9.9423 -9.4071 -9.4050 -9.3928 -9.3864 -9.3839 -9.3781 -5.1076 -5.1034 -5.0831 -5.0769 -5.0666 -5.0635 -4.8658 -4.8631 -4.8433 -4.8345 -4.8284 -4.8237 -4.8090 -4.7987 -4.7881 -4.7845 -4.7683 -4.7649 -0.4847 -0.4752 -0.3017 -0.2899 0.5178 0.5188 0.6320 0.6347 0.8748 0.8870 1.0495 1.0572 1.8360 1.8377 1.9346 1.9371 2.1249 2.1362 2.2041 2.2110 2.3203 2.3271 2.4331 2.4456 2.6518 2.6564 2.6948 2.7029 2.8474 2.8721 2.9846 2.9907 3.0442 3.0750 3.2635 3.2784 3.5568 3.5630 3.7397 3.7433 4.0289 4.0570 4.1324 4.1579 4.2572 4.2645 4.6027 4.6162 4.6947 4.7006 4.8294 4.8329 4.9037 4.9076 4.9927 4.9978 5.1703 5.1774 5.4662 5.4721 5.6135 5.6150 5.8219 5.8287 5.9906 5.9925 6.0615 6.0632 6.1190 6.1213 6.1643 6.1680 9.8349 9.8531 9.9008 9.9277 10.1823 10.1987 10.3252 10.3546 10.4706 10.4739 10.8718 10.9097 11.0269 11.0617 11.1412 11.1716 11.3311 11.3386 13.0153 13.0166 13.2610 13.2640 13.7462 13.7532 13.9466 13.9580 14.3910 14.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-1.1035 ( 9952 PWs) bands (ev): -48.3615 -48.3615 -48.3569 -48.3569 -48.3568 -48.3568 -26.0349 -26.0349 -26.0201 -26.0201 -25.9849 -25.9849 -24.0180 -24.0180 -24.0043 -24.0042 -23.9723 -23.9723 -23.9270 -23.9269 -23.9253 -23.9253 -23.8925 -23.8925 -21.3550 -21.3550 -21.3534 -21.3534 -21.3526 -21.3526 -12.4633 -12.4608 -12.4141 -12.4114 -11.2093 -11.2084 -11.1395 -11.1380 -11.0939 -11.0857 -11.0408 -11.0344 -10.0746 -10.0667 -10.0207 -10.0110 -9.9395 -9.9376 -9.0909 -9.0906 -9.0722 -9.0718 -9.0636 -9.0633 -5.1271 -5.1235 -5.0985 -5.0947 -5.0721 -5.0692 -4.8894 -4.8865 -4.8608 -4.8569 -4.8450 -4.8357 -4.8215 -4.8124 -4.8038 -4.7951 -4.7845 -4.7805 -0.4734 -0.4644 -0.2883 -0.2770 0.5049 0.5057 0.6314 0.6334 0.8732 0.8841 1.0423 1.0470 1.4788 1.4802 1.5031 1.5054 1.5148 1.5157 1.7541 1.7551 1.8403 1.8424 2.3838 2.3854 2.4254 2.4358 2.4393 2.4514 2.7572 2.7631 2.8764 2.9057 3.0250 3.0535 3.1921 3.1966 3.3458 3.3513 3.5567 3.5628 4.0069 4.0146 4.0493 4.0793 4.1666 4.1999 4.6051 4.6193 4.6836 4.6899 4.7600 4.7640 4.8855 4.8892 4.9116 4.9158 5.1627 5.1697 5.4241 5.4296 5.5937 5.5952 5.8425 5.8493 6.0604 6.0661 6.1034 6.1064 6.2378 6.2380 6.2897 6.2913 9.8618 9.8795 9.9328 9.9519 10.7146 10.7279 10.8614 10.8915 10.9909 10.9951 11.0572 11.0604 11.3237 11.3615 11.5617 11.5879 11.7595 11.7610 13.1754 13.1791 13.4486 13.4505 13.6771 13.6856 14.0048 14.0171 14.8824 14.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9990 PWs) bands (ev): -48.3642 -48.3642 -48.3596 -48.3596 -48.3596 -48.3596 -26.0052 -26.0052 -25.9895 -25.9895 -25.9523 -25.9523 -24.0204 -24.0204 -23.9911 -23.9911 -23.9152 -23.9152 -23.8466 -23.8466 -23.8352 -23.8352 -23.8233 -23.8233 -21.3697 -21.3697 -21.3695 -21.3695 -21.3678 -21.3678 -12.4607 -12.4607 -12.4582 -12.4578 -11.2998 -11.2998 -11.1396 -11.1396 -11.1312 -11.1310 -11.0386 -11.0386 -10.2537 -10.2537 -10.2283 -10.2264 -10.2250 -10.2250 -10.0369 -10.0345 -9.9905 -9.9905 -9.9672 -9.9672 -5.0505 -5.0470 -5.0438 -5.0438 -5.0343 -5.0343 -4.8002 -4.8002 -4.7928 -4.7928 -4.7898 -4.7884 -4.7376 -4.7353 -4.7281 -4.7281 -4.7203 -4.7203 -0.4092 -0.4062 -0.3988 -0.3988 0.4064 0.4064 0.7245 0.7271 0.7475 0.7475 0.9181 0.9181 2.3553 2.3553 2.5402 2.5410 2.5410 2.5416 3.0263 3.0263 3.1196 3.1196 3.1886 3.1895 3.7435 3.7435 3.8582 3.8632 3.8678 3.8678 3.9749 3.9749 4.0052 4.0063 4.2178 4.2178 4.3079 4.3079 4.6027 4.6027 4.6087 4.6115 4.6116 4.6116 4.6334 4.6334 4.6342 4.6384 4.8150 4.8150 5.1393 5.1427 5.1512 5.1512 5.1643 5.1643 5.3820 5.3820 5.3933 5.3933 5.4172 5.4172 5.5052 5.5054 5.5083 5.5083 5.6795 5.6795 6.0136 6.0136 6.0157 6.0158 8.7813 8.7813 8.8449 8.8466 8.8925 8.8925 9.9654 9.9654 10.0133 10.0170 10.1731 10.1817 10.2314 10.2314 10.3695 10.3695 10.7799 10.7799 12.2394 12.2406 12.2444 12.2444 12.6817 12.6817 12.8837 12.8839 12.8839 12.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3678 ( 9978 PWs) bands (ev): -48.3637 -48.3637 -48.3588 -48.3588 -48.3588 -48.3588 -26.0134 -26.0113 -25.9970 -25.9970 -25.9602 -25.9602 -24.0194 -24.0194 -23.9919 -23.9919 -23.9209 -23.9182 -23.8721 -23.8659 -23.8613 -23.8613 -23.8503 -23.8503 -21.3659 -21.3659 -21.3658 -21.3657 -21.3640 -21.3640 -12.4537 -12.4537 -12.4515 -12.4502 -11.2857 -11.2857 -11.1334 -11.1334 -11.1253 -11.1244 -11.0326 -11.0326 -10.0803 -10.0739 -10.0739 -10.0484 -10.0105 -10.0105 -9.9549 -9.9262 -9.9262 -9.9191 -9.9101 -9.9101 -5.0628 -5.0597 -5.0597 -5.0569 -5.0484 -5.0484 -4.8241 -4.8241 -4.8114 -4.8051 -4.7922 -4.7922 -4.7661 -4.7661 -4.7621 -4.7503 -4.7296 -4.7296 -0.3958 -0.3925 -0.3854 -0.3854 0.4066 0.4066 0.7247 0.7260 0.7466 0.7466 0.9348 0.9348 2.3032 2.3040 2.3040 2.3049 2.3889 2.3889 3.0196 3.0196 3.1016 3.1016 3.1270 3.1270 3.1713 3.1722 3.3785 3.3830 3.3848 3.3848 3.7176 3.7176 3.9412 3.9541 3.9541 3.9702 4.0286 4.0286 4.0665 4.0665 4.0727 4.0827 4.4228 4.4228 4.6092 4.6128 4.6128 4.6225 4.8282 4.8298 4.8298 4.8460 4.8990 4.8990 5.0191 5.0191 5.4047 5.4047 5.4072 5.4124 5.6002 5.6002 5.6063 5.6114 5.6238 5.6238 5.6596 5.6596 6.0231 6.0231 6.0234 6.0273 9.2140 9.2140 9.2621 9.2866 9.3983 9.3983 9.9877 9.9877 10.0309 10.0426 10.4100 10.4330 10.4676 10.4676 10.5017 10.5017 10.8569 10.8569 12.5914 12.5965 12.6005 12.6005 13.5606 13.5715 13.5815 13.5815 13.7873 13.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7357 ( 9960 PWs) bands (ev): -48.3623 -48.3623 -48.3575 -48.3575 -48.3575 -48.3575 -26.0283 -26.0262 -26.0122 -26.0122 -25.9765 -25.9765 -24.0180 -24.0180 -23.9974 -23.9974 -23.9498 -23.9495 -23.9073 -23.9073 -23.9022 -23.9022 -23.8925 -23.8887 -21.3581 -21.3581 -21.3581 -21.3580 -21.3563 -21.3563 -12.4402 -12.4402 -12.4380 -12.4367 -11.2653 -11.2653 -11.1245 -11.1245 -11.1160 -11.1156 -11.0206 -11.0206 -10.0422 -10.0346 -10.0173 -10.0173 -9.9639 -9.9639 -9.4094 -9.4094 -9.3898 -9.3840 -9.3840 -9.3772 -5.1017 -5.1017 -5.0828 -5.0784 -5.0691 -5.0691 -4.8576 -4.8576 -4.8520 -4.8416 -4.8278 -4.8278 -4.8031 -4.7973 -4.7973 -4.7889 -4.7629 -4.7629 -0.3690 -0.3660 -0.3590 -0.3590 0.4081 0.4081 0.7230 0.7238 0.7435 0.7435 0.9666 0.9666 1.8709 1.8710 1.8710 1.8720 2.1457 2.1457 2.2787 2.2787 2.2831 2.2931 2.4719 2.4719 2.5925 2.5925 2.9610 2.9610 2.9612 2.9632 3.0057 3.0057 3.2632 3.2632 3.3072 3.3082 3.4166 3.4166 3.9854 3.9854 3.9949 3.9981 4.2102 4.2102 4.2316 4.2319 4.4602 4.4602 4.5831 4.5831 4.6919 4.6941 4.6941 4.6960 4.8771 4.8771 5.2867 5.2867 5.2933 5.2956 5.6718 5.6718 5.9724 5.9817 5.9821 5.9821 6.0884 6.0987 6.0987 6.0987 6.1461 6.1461 9.9925 9.9925 10.0205 10.0533 10.2314 10.2314 10.2857 10.3071 10.4416 10.4416 10.8586 10.8586 11.0950 11.1090 11.1572 11.1572 11.2007 11.2007 13.1161 13.1213 13.1286 13.1286 13.7451 13.7465 13.7762 13.7762 14.8698 14.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-1.1035 ( 9972 PWs) bands (ev): -48.3616 -48.3616 -48.3569 -48.3569 -48.3569 -48.3569 -26.0349 -26.0349 -26.0200 -26.0200 -25.9850 -25.9850 -24.0180 -24.0180 -24.0040 -24.0040 -23.9724 -23.9724 -23.9269 -23.9269 -23.9251 -23.9251 -23.8928 -23.8928 -21.3542 -21.3542 -21.3542 -21.3542 -21.3525 -21.3525 -12.4339 -12.4339 -12.4312 -12.4305 -11.2570 -11.2570 -11.1208 -11.1208 -11.1123 -11.1120 -11.0145 -11.0145 -10.0327 -10.0314 -10.0120 -10.0120 -9.9574 -9.9574 -9.0950 -9.0950 -9.0665 -9.0665 -9.0652 -9.0643 -5.1235 -5.1235 -5.0935 -5.0865 -5.0794 -5.0794 -4.8803 -4.8803 -4.8693 -4.8644 -4.8419 -4.8419 -4.8166 -4.8142 -4.8055 -4.8055 -4.7809 -4.7809 -0.3561 -0.3545 -0.3470 -0.3470 0.4094 0.4094 0.7164 0.7167 0.7355 0.7355 0.9749 0.9749 1.4933 1.4933 1.4982 1.4982 1.5005 1.5022 1.7832 1.7851 1.7851 1.7870 2.2253 2.2253 2.5449 2.5449 2.7456 2.7467 2.7522 2.7522 2.9737 2.9737 3.2047 3.2047 3.2454 3.2454 3.2975 3.2976 3.8577 3.8577 3.8663 3.8679 4.1370 4.1370 4.1631 4.1634 4.4580 4.4580 4.4943 4.4943 4.7026 4.7027 4.7030 4.7030 4.8612 4.8612 5.2090 5.2090 5.2165 5.2175 5.6619 5.6619 6.0266 6.0266 6.0269 6.0283 6.1789 6.1800 6.1889 6.1889 6.2817 6.2817 10.0173 10.0173 10.0637 10.0639 10.7590 10.7590 10.8165 10.8201 10.9094 10.9094 10.9865 10.9865 11.5186 11.5241 11.5774 11.5774 11.6086 11.6086 13.2886 13.2929 13.2993 13.2993 13.7057 13.7134 13.7462 13.7462 15.3848 15.3848 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 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-23.9919 -23.9919 -23.9210 -23.9182 -23.8722 -23.8659 -23.8613 -23.8613 -23.8503 -23.8503 -21.3658 -21.3658 -21.3658 -21.3657 -21.3640 -21.3640 -12.4539 -12.4539 -12.4512 -12.4509 -11.2846 -11.2846 -11.1335 -11.1335 -11.1256 -11.1242 -11.0326 -11.0326 -10.0795 -10.0760 -10.0760 -10.0453 -10.0080 -10.0080 -9.9581 -9.9269 -9.9269 -9.9190 -9.9109 -9.9109 -5.0671 -5.0582 -5.0582 -5.0527 -5.0499 -5.0499 -4.8248 -4.8248 -4.8094 -4.8073 -4.7913 -4.7913 -4.7656 -4.7656 -4.7648 -4.7481 -4.7301 -4.7301 -0.3957 -0.3934 -0.3858 -0.3858 0.4072 0.4072 0.7257 0.7291 0.7487 0.7487 0.9363 0.9363 2.3082 2.3104 2.3104 2.3127 2.3843 2.3843 3.0150 3.0150 3.0665 3.0665 3.1208 3.1268 3.1268 3.1279 3.4011 3.4011 3.4014 3.4094 3.7190 3.7190 3.9498 3.9616 3.9616 3.9845 4.0298 4.0298 4.1078 4.1095 4.1095 4.1296 4.4302 4.4302 4.5767 4.5797 4.5797 4.5907 4.8123 4.8147 4.8147 4.8266 4.8943 4.8943 5.0208 5.0208 5.3933 5.3933 5.3963 5.4029 5.6045 5.6045 5.6211 5.6261 5.6393 5.6393 5.6498 5.6498 6.0314 6.0314 6.0321 6.0359 9.2292 9.2292 9.2785 9.3006 9.3965 9.3965 9.9847 9.9847 10.0261 10.0429 10.3918 10.4272 10.4584 10.4584 10.5138 10.5138 10.8400 10.8400 12.5929 12.5972 12.6010 12.6010 13.5552 13.5670 13.5784 13.5784 13.7890 13.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.7357 ( 9960 PWs) bands (ev): -48.3623 -48.3623 -48.3575 -48.3575 -48.3575 -48.3575 -26.0283 -26.0262 -26.0122 -26.0122 -25.9765 -25.9765 -24.0180 -24.0180 -23.9974 -23.9974 -23.9499 -23.9495 -23.9073 -23.9073 -23.9022 -23.9022 -23.8925 -23.8887 -21.3581 -21.3581 -21.3581 -21.3580 -21.3563 -21.3563 -12.4405 -12.4405 -12.4375 -12.4375 -11.2641 -11.2641 -11.1245 -11.1245 -11.1164 -11.1153 -11.0206 -11.0206 -10.0404 -10.0353 -10.0191 -10.0191 -9.9631 -9.9631 -9.4093 -9.4093 -9.3892 -9.3842 -9.3842 -9.3780 -5.1012 -5.1012 -5.0889 -5.0725 -5.0697 -5.0697 -4.8573 -4.8573 -4.8483 -4.8458 -4.8292 -4.8292 -4.8056 -4.7958 -4.7958 -4.7865 -4.7628 -4.7628 -0.3690 -0.3675 -0.3597 -0.3597 0.4087 0.4087 0.7256 0.7292 0.7475 0.7475 0.9681 0.9681 1.8827 1.8830 1.8830 1.8856 2.1240 2.1240 2.2453 2.2453 2.2495 2.2570 2.4956 2.4956 2.5919 2.5919 2.9775 2.9775 2.9796 2.9858 3.0071 3.0071 3.2706 3.2706 3.3138 3.3142 3.4171 3.4171 4.0324 4.0324 4.0397 4.0454 4.1400 4.1400 4.1632 4.1639 4.4505 4.4505 4.5903 4.5903 4.6993 4.7019 4.7019 4.7030 4.8742 4.8742 5.2861 5.2861 5.2923 5.2966 5.6752 5.6752 5.9698 5.9805 5.9805 5.9806 6.1003 6.1109 6.1109 6.1116 6.1428 6.1428 9.9881 9.9881 10.0159 10.0494 10.2448 10.2448 10.2964 10.3246 10.4412 10.4412 10.8710 10.8710 11.0786 11.1031 11.1521 11.1521 11.1785 11.1785 13.1372 13.1380 13.1461 13.1461 13.6954 13.7036 13.7313 13.7313 14.9439 14.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4366 ev ! total energy = -933.99265532 Ry Harris-Foulkes estimate = -933.99265532 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.74314830 Ry hartree contribution = 254.42688054 Ry xc contribution = -185.60379062 Ry ewald contribution = -633.07259693 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K3Nb3xBO6x2.save init_run : 13.33s CPU 8.68s WALL ( 1 calls) electrons : 442.16s CPU 329.75s WALL ( 1 calls) Called by init_run: wfcinit : 11.34s CPU 7.53s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 347.95s CPU 280.38s WALL ( 15 calls) sum_band : 85.52s CPU 44.85s WALL ( 15 calls) v_of_rho : 0.70s CPU 0.36s WALL ( 16 calls) v_h : 0.07s CPU 0.04s WALL ( 16 calls) v_xc : 0.63s CPU 0.33s WALL ( 16 calls) newd : 7.40s CPU 3.85s WALL ( 16 calls) mix_rho : 0.50s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.24s WALL ( 434 calls) cegterg : 342.18s CPU 277.33s WALL ( 210 calls) Called by sum_band: sum_band:bec : 6.61s CPU 3.35s WALL ( 210 calls) addusdens : 2.50s CPU 1.54s WALL ( 15 calls) Called by *egterg: h_psi : 236.46s CPU 170.12s WALL ( 1095 calls) s_psi : 10.74s CPU 9.99s WALL ( 1095 calls) g_psi : 0.09s CPU 0.11s WALL ( 871 calls) cdiaghg : 82.92s CPU 83.01s WALL ( 1081 calls) cegterg:over : 8.52s CPU 8.48s WALL ( 871 calls) cegterg:upda : 5.42s CPU 5.32s WALL ( 871 calls) cegterg:last : 1.91s CPU 1.93s WALL ( 210 calls) cdiaghg:chol : 2.86s CPU 2.97s WALL ( 1081 calls) cdiaghg:inve : 2.29s CPU 2.36s WALL ( 1081 calls) cdiaghg:para : 5.79s CPU 5.94s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 215.35s CPU 151.84s WALL ( 1095 calls) h_psi:vnl : 20.80s CPU 18.09s WALL ( 1095 calls) add_vuspsi : 10.07s CPU 8.77s WALL ( 1095 calls) General routines calbec : 19.26s CPU 13.65s WALL ( 1305 calls) fft : 2.31s CPU 1.20s WALL ( 480 calls) ffts : 0.31s CPU 0.17s WALL ( 124 calls) fftw : 273.33s CPU 180.87s WALL ( 456764 calls) interpolate : 0.84s CPU 0.44s WALL ( 124 calls) Parallel routines fft_scatter : 193.18s CPU 135.20s WALL ( 457368 calls) PWSCF : 7m47.09s CPU 5m52.15s WALL This run was terminated on: 19: 9:17 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=