Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:30 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 39 9 2 10871 1247 172 Max 40 10 3 10894 1296 223 Sum 2839 673 199 783517 90983 14263 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 2872.4823 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 6.448113 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 6.448113 ) 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 0.155084 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 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 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 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 0.0516947), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0516947), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0516947), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0516947), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0516947), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0516947), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0516947), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0516947), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.0516947), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.0516947), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.0516947), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.0516947), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 783517 G-vectors FFT dimensions: ( 72, 72, 432) Smooth grid: 90983 G-vectors FFT dimensions: ( 32, 32, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 348, 124) NL pseudopotentials 1.08 Mb ( 174, 408) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.08 Mb ( 10883) G-vector shells 0.04 Mb ( 5461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 348, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 103.98391, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 7.2 total cpu time spent up to now is 54.4 secs total energy = -668.99358310 Ry Harris-Foulkes estimate = -669.06720664 Ry estimated scf accuracy < 0.13517075 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 74.4 secs total energy = -669.01283291 Ry Harris-Foulkes estimate = -669.05462137 Ry estimated scf accuracy < 0.06975226 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 93.5 secs total energy = -669.03202067 Ry Harris-Foulkes estimate = -669.03631123 Ry estimated scf accuracy < 0.00944467 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-06, avg # of iterations = 4.1 total cpu time spent up to now is 111.2 secs total energy = -669.03417759 Ry Harris-Foulkes estimate = -669.03449129 Ry estimated scf accuracy < 0.00079219 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.62E-07, avg # of iterations = 7.9 total cpu time spent up to now is 135.9 secs total energy = -669.03435443 Ry Harris-Foulkes estimate = -669.03436504 Ry estimated scf accuracy < 0.00002730 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 5.4 total cpu time spent up to now is 159.1 secs total energy = -669.03435413 Ry Harris-Foulkes estimate = -669.03437585 Ry estimated scf accuracy < 0.00006875 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.5 total cpu time spent up to now is 174.7 secs total energy = -669.03436506 Ry Harris-Foulkes estimate = -669.03436526 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 192.9 secs total energy = -669.03436539 Ry Harris-Foulkes estimate = -669.03436553 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 208.3 secs total energy = -669.03436544 Ry Harris-Foulkes estimate = -669.03436546 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 2.1 total cpu time spent up to now is 224.0 secs total energy = -669.03436545 Ry Harris-Foulkes estimate = -669.03436545 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 2.5 total cpu time spent up to now is 240.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11315 PWs) bands (ev): -7.9910 -7.9910 -7.9195 -7.9195 -7.9194 -7.9194 -7.8100 -7.8100 -7.4979 -7.4979 -7.3624 -7.3624 -7.3624 -7.3624 -7.2642 -7.2642 -3.7731 -3.7731 -3.7682 -3.7682 -3.7680 -3.7680 -3.7632 -3.7632 -3.7328 -3.7328 -3.7275 -3.7275 -3.7274 -3.7274 -3.7222 -3.7222 -3.1563 -3.1563 -3.1505 -3.1505 -3.1504 -3.1504 -3.1448 -3.1448 -3.0410 -3.0410 -3.0360 -3.0360 -3.0359 -3.0359 -3.0310 -3.0310 -3.0022 -3.0022 -2.9966 -2.9966 -2.9965 -2.9965 -2.9910 -2.9910 0.3281 0.3281 0.6255 0.6255 0.6255 0.6255 1.0943 1.0943 2.2816 2.2816 2.8181 2.8181 2.8181 2.8181 3.0888 3.0888 3.5077 3.5077 3.5981 3.5981 3.6330 3.6330 3.6331 3.6331 3.7435 3.7435 3.8393 3.8393 3.8394 3.8394 4.0494 4.0494 4.1009 4.1009 4.1011 4.1011 4.1905 4.1905 4.3111 4.3111 4.3231 4.3231 4.4098 4.4098 4.4099 4.4099 4.4707 4.4707 6.6440 6.6440 7.2705 7.2705 7.2706 7.2706 7.8032 7.8032 8.5691 8.5691 8.6202 8.6202 8.6206 8.6206 8.6569 8.6569 10.1774 10.1776 10.2583 10.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0517 ( 11346 PWs) bands (ev): -7.9827 -7.9827 -7.9576 -7.9576 -7.8730 -7.8730 -7.8294 -7.8294 -7.4751 -7.4751 -7.4220 -7.4220 -7.3109 -7.3109 -7.2762 -7.2762 -3.7731 -3.7731 -3.7682 -3.7682 -3.7680 -3.7680 -3.7632 -3.7632 -3.7328 -3.7328 -3.7276 -3.7276 -3.7273 -3.7273 -3.7222 -3.7222 -3.1562 -3.1562 -3.1511 -3.1511 -3.1498 -3.1498 -3.1448 -3.1448 -3.0410 -3.0410 -3.0360 -3.0360 -3.0359 -3.0359 -3.0310 -3.0310 -3.0022 -3.0022 -2.9971 -2.9971 -2.9961 -2.9961 -2.9910 -2.9910 0.3632 0.3632 0.4658 0.4658 0.8215 0.8215 1.0084 1.0084 2.3816 2.3816 2.6000 2.6000 2.9741 2.9741 3.0610 3.0610 3.5295 3.5295 3.5903 3.5903 3.6059 3.6059 3.6242 3.6242 3.7409 3.7409 3.7500 3.7500 4.0376 4.0376 4.0550 4.0550 4.0739 4.0739 4.1356 4.1356 4.1721 4.1721 4.2372 4.2372 4.3309 4.3309 4.3705 4.3705 4.4419 4.4419 4.4636 4.4636 6.7404 6.7404 6.9795 6.9795 7.5403 7.5403 7.7327 7.7327 8.5743 8.5743 8.6001 8.6001 8.6359 8.6359 8.6577 8.6577 10.1836 10.1836 10.2263 10.2265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 11325 PWs) bands (ev): -7.8903 -7.8903 -7.8242 -7.8242 -7.8227 -7.8227 -7.7188 -7.7188 -7.4621 -7.4621 -7.3388 -7.3388 -7.3365 -7.3365 -7.2508 -7.2508 -3.7576 -3.7575 -3.7526 -3.7526 -3.7524 -3.7524 -3.7476 -3.7475 -3.7119 -3.7118 -3.7067 -3.7066 -3.7065 -3.7065 -3.7014 -3.7014 -3.1309 -3.1308 -3.1259 -3.1259 -3.1256 -3.1256 -3.1207 -3.1207 -3.0348 -3.0348 -3.0294 -3.0294 -3.0292 -3.0292 -3.0239 -3.0239 -2.9942 -2.9941 -2.9888 -2.9888 -2.9886 -2.9886 -2.9833 -2.9833 0.4190 0.4196 0.6480 0.6482 0.6622 0.6623 0.9719 0.9731 2.3066 2.3080 2.5164 2.5169 2.5700 2.5700 2.6735 2.6773 3.0102 3.0268 3.0774 3.0805 3.0980 3.0995 3.1619 3.1861 3.3418 3.3446 3.5531 3.5532 3.5829 3.5900 3.7760 3.7783 3.8161 3.8364 3.9060 3.9140 3.9186 3.9204 3.9920 4.0086 4.0880 4.0912 4.1674 4.1699 4.2666 4.2681 4.3920 4.3931 7.3241 7.3297 7.4998 7.5005 7.6063 7.6085 7.7352 7.7409 9.1893 9.2011 9.2269 9.2443 9.2581 9.2780 9.3249 9.3284 9.9571 9.9626 10.1125 10.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0517 ( 11325 PWs) bands (ev): -7.8828 -7.8828 -7.8586 -7.8586 -7.7805 -7.7805 -7.7371 -7.7371 -7.4413 -7.4413 -7.3902 -7.3902 -7.2928 -7.2928 -7.2608 -7.2608 -3.7576 -3.7575 -3.7526 -3.7526 -3.7524 -3.7524 -3.7476 -3.7475 -3.7119 -3.7118 -3.7068 -3.7067 -3.7064 -3.7064 -3.7014 -3.7014 -3.1309 -3.1308 -3.1258 -3.1258 -3.1257 -3.1257 -3.1207 -3.1207 -3.0348 -3.0348 -3.0297 -3.0297 -3.0289 -3.0289 -3.0239 -3.0239 -2.9941 -2.9941 -2.9890 -2.9890 -2.9884 -2.9884 -2.9833 -2.9833 0.4453 0.4459 0.5355 0.5359 0.7900 0.7903 0.9275 0.9284 2.3287 2.3298 2.4749 2.4752 2.5978 2.5983 2.6682 2.6720 3.0194 3.0375 3.0535 3.0568 3.1205 3.1215 3.1530 3.1750 3.3721 3.3748 3.4672 3.4679 3.6394 3.6417 3.7771 3.7811 3.8127 3.8347 3.8905 3.8974 3.9484 3.9573 3.9795 3.9989 4.0951 4.0972 4.1441 4.1444 4.3304 4.3337 4.3421 4.3422 7.3364 7.3415 7.4879 7.4891 7.5981 7.5997 7.7433 7.7496 9.1944 9.1995 9.2156 9.2428 9.2632 9.2895 9.3229 9.3231 9.9740 9.9756 10.0322 10.0392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 11354 PWs) bands (ev): -7.6388 -7.6388 -7.5942 -7.5942 -7.5815 -7.5815 -7.5013 -7.5013 -7.3777 -7.3776 -7.2925 -7.2925 -7.2763 -7.2763 -7.2268 -7.2268 -3.7447 -3.7446 -3.7397 -3.7397 -3.7395 -3.7395 -3.7346 -3.7346 -3.6442 -3.6437 -3.6376 -3.6374 -3.6348 -3.6347 -3.6285 -3.6281 -3.1063 -3.1062 -3.1013 -3.1012 -3.1001 -3.1001 -3.0951 -3.0951 -2.9810 -2.9809 -2.9759 -2.9756 -2.9742 -2.9741 -2.9698 -2.9694 -2.9674 -2.9674 -2.9629 -2.9627 -2.9610 -2.9609 -2.9553 -2.9549 0.4913 0.4928 0.5170 0.5314 0.5900 0.6060 0.6366 0.6377 1.5691 1.5717 1.5860 1.5997 1.8120 1.8458 1.8797 1.8804 2.2911 2.3232 2.3890 2.3892 2.4577 2.4650 2.7148 2.7282 3.0332 3.0352 3.0758 3.0797 3.1111 3.1126 3.2292 3.2401 3.3479 3.3712 3.5559 3.5674 3.6215 3.6401 3.7177 3.7449 3.9230 3.9550 4.0914 4.1008 4.2186 4.2207 4.3298 4.3379 7.0015 7.0067 7.1033 7.1218 7.3194 7.3427 7.4449 7.4529 9.1904 9.1940 9.2694 9.2698 9.4846 9.4857 9.6298 9.6313 10.4166 10.4168 10.5048 10.5083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0517 ( 11360 PWs) bands (ev): -7.6353 -7.6353 -7.6106 -7.6106 -7.5610 -7.5610 -7.5123 -7.5123 -7.3666 -7.3666 -7.3132 -7.3132 -7.2598 -7.2598 -7.2304 -7.2303 -3.7447 -3.7446 -3.7397 -3.7397 -3.7395 -3.7395 -3.7346 -3.7346 -3.6439 -3.6435 -3.6388 -3.6385 -3.6337 -3.6335 -3.6288 -3.6284 -3.1063 -3.1062 -3.1011 -3.1011 -3.1002 -3.1002 -3.0951 -3.0951 -2.9807 -2.9806 -2.9764 -2.9763 -2.9742 -2.9740 -2.9698 -2.9694 -2.9675 -2.9674 -2.9631 -2.9628 -2.9604 -2.9600 -2.9557 -2.9554 0.4811 0.4880 0.5492 0.5525 0.5672 0.5695 0.6432 0.6523 1.5359 1.5433 1.6481 1.6545 1.7621 1.7696 1.9019 1.9296 2.3033 2.3263 2.3316 2.3530 2.5651 2.5881 2.6247 2.6290 3.0370 3.0429 3.0782 3.0789 3.1139 3.1233 3.2305 3.2465 3.3862 3.4027 3.4906 3.4941 3.6735 3.7009 3.7019 3.7191 3.9902 3.9918 3.9942 4.0315 4.2770 4.2817 4.3016 4.3088 6.9935 7.0006 7.1160 7.1320 7.3174 7.3388 7.4426 7.4520 9.1796 9.1819 9.2730 9.2734 9.5330 9.5330 9.5906 9.5926 10.4354 10.4363 10.5202 10.5243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 11386 PWs) bands (ev): -7.3901 -7.3901 -7.3835 -7.3835 -7.3476 -7.3475 -7.3367 -7.3367 -7.2818 -7.2817 -7.2731 -7.2731 -7.2330 -7.2330 -7.2280 -7.2280 -3.7421 -3.7420 -3.7371 -3.7370 -3.7369 -3.7369 -3.7320 -3.7320 -3.5818 -3.5813 -3.5763 -3.5761 -3.5746 -3.5744 -3.5694 -3.5690 -3.1066 -3.1066 -3.1015 -3.1014 -3.1009 -3.1009 -3.0959 -3.0958 -2.9594 -2.9594 -2.9543 -2.9543 -2.9542 -2.9542 -2.9491 -2.9491 -2.8787 -2.8779 -2.8720 -2.8717 -2.8669 -2.8666 -2.8606 -2.8600 0.1723 0.1724 0.2102 0.2103 0.2692 0.2703 0.3122 0.3136 0.9461 0.9577 1.0509 1.0799 1.1086 1.1287 1.2292 1.2553 2.0680 2.0977 2.2879 2.2913 2.3440 2.3604 2.5291 2.5695 2.7440 2.7747 2.8822 2.8867 2.8928 2.9046 3.0673 3.1192 3.2410 3.2797 3.3344 3.3351 3.4420 3.4505 3.5018 3.5079 3.9068 3.9304 4.0419 4.0448 4.1222 4.1242 4.2145 4.2221 6.5185 6.5336 6.6473 6.6497 6.7631 6.7713 6.8782 6.8901 9.0540 9.0580 9.1334 9.1350 9.2035 9.2041 9.3205 9.3212 10.0907 10.0923 10.1657 10.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0517 ( 11363 PWs) bands (ev): -7.3935 -7.3935 -7.3721 -7.3720 -7.3656 -7.3656 -7.3162 -7.3160 -7.3035 -7.3034 -7.2548 -7.2548 -7.2444 -7.2444 -7.2239 -7.2238 -3.7421 -3.7420 -3.7371 -3.7371 -3.7369 -3.7369 -3.7320 -3.7320 -3.5817 -3.5813 -3.5765 -3.5762 -3.5745 -3.5742 -3.5694 -3.5690 -3.1066 -3.1066 -3.1016 -3.1016 -3.1008 -3.1008 -3.0959 -3.0958 -2.9594 -2.9594 -2.9544 -2.9543 -2.9542 -2.9541 -2.9491 -2.9491 -2.8784 -2.8777 -2.8728 -2.8724 -2.8661 -2.8658 -2.8609 -2.8602 0.1770 0.1771 0.2000 0.2001 0.2834 0.2854 0.3033 0.3038 0.9514 0.9674 1.0509 1.0708 1.0962 1.1149 1.2420 1.2638 2.1208 2.1281 2.1719 2.2115 2.3971 2.4628 2.5246 2.5267 2.7575 2.7841 2.8103 2.8456 2.9356 2.9900 3.0768 3.0817 3.2532 3.2880 3.3346 3.3364 3.4097 3.4130 3.5172 3.5286 3.9404 3.9577 3.9895 3.9971 4.1444 4.1447 4.2145 4.2243 6.5339 6.5481 6.6044 6.6095 6.8119 6.8315 6.8549 6.8573 9.0500 9.0544 9.1566 9.1585 9.1952 9.1954 9.3064 9.3076 10.0908 10.0913 10.1704 10.1722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474-0.0000 ( 11332 PWs) bands (ev): -7.7135 -7.7135 -7.6570 -7.6570 -7.6569 -7.6569 -7.5633 -7.5632 -7.4023 -7.4023 -7.2985 -7.2985 -7.2984 -7.2984 -7.2318 -7.2318 -3.7425 -3.7421 -3.7374 -3.7373 -3.7372 -3.7367 -3.7322 -3.7319 -3.6691 -3.6684 -3.6621 -3.6617 -3.6613 -3.6607 -3.6544 -3.6539 -3.1004 -3.1003 -3.0955 -3.0954 -3.0954 -3.0953 -3.0905 -3.0905 -3.0164 -3.0155 -3.0100 -3.0091 -3.0083 -3.0071 -3.0019 -3.0006 -2.9722 -2.9714 -2.9671 -2.9665 -2.9664 -2.9656 -2.9614 -2.9607 0.5382 0.5399 0.6283 0.6284 0.6299 0.6300 0.7213 0.7232 2.0036 2.0189 2.0237 2.0280 2.0410 2.0463 2.0520 2.0601 2.3460 2.3669 2.4679 2.4745 2.5253 2.5335 2.7211 2.7625 2.9344 3.0035 3.1536 3.1693 3.2209 3.2312 3.3486 3.3606 3.5448 3.5792 3.6066 3.6102 3.6398 3.6543 3.7053 3.7317 3.8384 3.8530 4.0770 4.0779 4.1450 4.1483 4.2339 4.2355 7.4813 7.4860 7.5439 7.5444 7.5555 7.5562 7.6376 7.6428 9.7192 9.7341 9.7884 9.8017 9.8506 9.8625 9.9242 9.9341 10.0766 10.1004 10.1745 10.1926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2474 0.0517 ( 11343 PWs) bands (ev): -7.7070 -7.7070 -7.6872 -7.6872 -7.6192 -7.6192 -7.5815 -7.5815 -7.3827 -7.3827 -7.3413 -7.3413 -7.2632 -7.2632 -7.2397 -7.2397 -3.7425 -3.7421 -3.7374 -3.7373 -3.7372 -3.7367 -3.7322 -3.7319 -3.6690 -3.6682 -3.6635 -3.6629 -3.6600 -3.6594 -3.6546 -3.6541 -3.1004 -3.1003 -3.0955 -3.0954 -3.0954 -3.0953 -3.0905 -3.0905 -3.0163 -3.0153 -3.0110 -3.0100 -3.0074 -3.0060 -3.0022 -3.0007 -2.9722 -2.9714 -2.9671 -2.9665 -2.9664 -2.9656 -2.9614 -2.9607 0.5497 0.5510 0.5843 0.5857 0.6730 0.6746 0.7099 0.7111 2.0051 2.0156 2.0217 2.0311 2.0407 2.0470 2.0528 2.0595 2.3617 2.3772 2.4185 2.4308 2.5807 2.5963 2.6905 2.7238 2.9657 3.0228 3.0959 3.1293 3.2636 3.2760 3.3386 3.3524 3.5442 3.5647 3.6062 3.6272 3.6374 3.6499 3.6949 3.7185 3.8777 3.8912 4.0181 4.0269 4.1782 4.1835 4.2264 4.2315 7.4835 7.4886 7.5214 7.5230 7.5856 7.5876 7.6262 7.6319 9.7146 9.7294 9.7757 9.7936 9.8633 9.8700 9.9407 9.9475 10.0667 10.0865 10.1522 10.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.0000 ( 11359 PWs) bands (ev): -7.4592 -7.4591 -7.4324 -7.4324 -7.4176 -7.4176 -7.3609 -7.3608 -7.3186 -7.3186 -7.2623 -7.2623 -7.2453 -7.2452 -7.2190 -7.2189 -3.7252 -3.7249 -3.7201 -3.7199 -3.7199 -3.7195 -3.7148 -3.7146 -3.6101 -3.6094 -3.6040 -3.6036 -3.6022 -3.6018 -3.5964 -3.5958 -3.0820 -3.0819 -3.0769 -3.0769 -3.0768 -3.0766 -3.0718 -3.0717 -2.9746 -2.9741 -2.9696 -2.9692 -2.9690 -2.9685 -2.9640 -2.9636 -2.9217 -2.9205 -2.9142 -2.9137 -2.9111 -2.9108 -2.9043 -2.9032 0.3447 0.3461 0.3660 0.3673 0.4412 0.4452 0.4671 0.4705 1.2574 1.2622 1.3113 1.3310 1.4212 1.4440 1.4962 1.5082 2.0234 2.0495 2.1861 2.2052 2.2673 2.2767 2.3787 2.4040 2.5962 2.6282 2.6748 2.6940 2.7110 2.7727 2.7946 2.8228 3.1682 3.2255 3.2694 3.3335 3.3815 3.4146 3.5320 3.5995 3.7863 3.8479 3.9563 3.9618 3.9969 4.0246 4.0671 4.0858 7.0685 7.0776 7.1060 7.1086 7.2838 7.2859 7.3098 7.3148 9.5082 9.5142 9.6673 9.6738 9.8978 9.9110 9.9661 9.9974 10.2910 10.3014 10.4500 10.4641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124 0.0517 ( 11359 PWs) bands (ev): -7.4580 -7.4579 -7.4380 -7.4380 -7.4106 -7.4106 -7.3663 -7.3662 -7.3137 -7.3136 -7.2676 -7.2675 -7.2414 -7.2414 -7.2198 -7.2197 -3.7252 -3.7249 -3.7201 -3.7200 -3.7198 -3.7195 -3.7148 -3.7146 -3.6099 -3.6092 -3.6048 -3.6042 -3.6015 -3.6010 -3.5965 -3.5960 -3.0820 -3.0819 -3.0769 -3.0769 -3.0768 -3.0766 -3.0718 -3.0717 -2.9746 -2.9741 -2.9696 -2.9692 -2.9690 -2.9685 -2.9640 -2.9636 -2.9213 -2.9201 -2.9160 -2.9151 -2.9097 -2.9090 -2.9047 -2.9037 0.3411 0.3437 0.3703 0.3736 0.4366 0.4386 0.4715 0.4728 1.2445 1.2586 1.3515 1.3539 1.3907 1.3941 1.5123 1.5264 2.0451 2.0650 2.1522 2.1671 2.2755 2.2984 2.3696 2.4105 2.5970 2.6327 2.6730 2.6956 2.7276 2.7498 2.7873 2.8370 3.1620 3.2343 3.3107 3.3338 3.3854 3.4112 3.4980 3.5386 3.8318 3.8834 3.9509 3.9661 3.9843 4.0133 4.0604 4.0876 7.0513 7.0580 7.1497 7.1567 7.2239 7.2286 7.3408 7.3454 9.4869 9.4946 9.7721 9.7807 9.8109 9.8158 9.9607 9.9843 10.3003 10.3321 10.4251 10.4752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 11396 PWs) bands (ev): -7.3162 -7.3159 -7.3051 -7.3051 -7.3043 -7.3041 -7.2866 -7.2865 -7.2622 -7.2621 -7.2426 -7.2423 -7.2416 -7.2416 -7.2289 -7.2286 -3.7163 -3.7162 -3.7112 -3.7112 -3.7111 -3.7110 -3.7061 -3.7060 -3.5839 -3.5838 -3.5787 -3.5787 -3.5787 -3.5785 -3.5735 -3.5735 -3.0765 -3.0765 -3.0715 -3.0715 -3.0714 -3.0714 -3.0664 -3.0664 -2.9606 -2.9605 -2.9554 -2.9554 -2.9554 -2.9553 -2.9503 -2.9503 -2.8781 -2.8778 -2.8726 -2.8724 -2.8724 -2.8719 -2.8669 -2.8666 0.1915 0.2018 0.2234 0.2242 0.2250 0.2257 0.2431 0.2546 0.9831 0.9943 1.1101 1.1114 1.1187 1.1224 1.2662 1.2778 2.0595 2.0791 2.0963 2.1043 2.1357 2.1696 2.1851 2.2167 2.4067 2.4755 2.5139 2.5202 2.6008 2.6022 2.6327 2.6579 3.1343 3.1917 3.2496 3.2725 3.3263 3.3885 3.4878 3.6182 3.7076 3.7739 3.8225 3.8469 3.9149 3.9476 3.9744 4.0336 6.8645 6.8792 6.9501 6.9516 6.9637 6.9679 7.0446 7.0524 9.4401 9.4661 9.6824 9.6913 9.7335 9.7398 9.8354 9.8669 10.1751 10.2538 10.3433 10.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0517 ( 11385 PWs) bands (ev): -7.3155 -7.3151 -7.3099 -7.3096 -7.2977 -7.2976 -7.2904 -7.2903 -7.2581 -7.2581 -7.2501 -7.2500 -7.2360 -7.2357 -7.2300 -7.2297 -3.7163 -3.7162 -3.7113 -3.7112 -3.7111 -3.7110 -3.7061 -3.7060 -3.5839 -3.5838 -3.5788 -3.5787 -3.5786 -3.5785 -3.5735 -3.5735 -3.0765 -3.0765 -3.0715 -3.0715 -3.0714 -3.0713 -3.0664 -3.0664 -2.9606 -2.9605 -2.9555 -2.9555 -2.9553 -2.9553 -2.9503 -2.9503 -2.8781 -2.8778 -2.8728 -2.8725 -2.8722 -2.8718 -2.8669 -2.8666 0.1937 0.2046 0.2126 0.2138 0.2323 0.2382 0.2426 0.2516 0.9889 0.9923 1.0676 1.0909 1.1490 1.1751 1.2565 1.2630 2.0660 2.0856 2.0985 2.1050 2.1139 2.1545 2.1942 2.2131 2.4335 2.4991 2.5117 2.5571 2.5814 2.5852 2.5987 2.6530 3.1533 3.1806 3.2078 3.2805 3.3438 3.4393 3.4906 3.5682 3.7188 3.7697 3.7950 3.8846 3.9086 3.9548 3.9833 4.0177 6.8630 6.8775 6.9419 6.9434 6.9827 6.9852 7.0361 7.0438 9.4727 9.4873 9.6001 9.6382 9.7627 9.7997 9.8368 9.8543 10.1768 10.2483 10.3087 10.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 11412 PWs) bands (ev): -7.2927 -7.2923 -7.2826 -7.2825 -7.2816 -7.2811 -7.2654 -7.2651 -7.2499 -7.2496 -7.2352 -7.2349 -7.2338 -7.2337 -7.2252 -7.2248 -3.6759 -3.6757 -3.6703 -3.6702 -3.6699 -3.6696 -3.6644 -3.6641 -3.6102 -3.6099 -3.6051 -3.6050 -3.6050 -3.6047 -3.6000 -3.5998 -3.0277 -3.0270 -3.0216 -3.0212 -3.0205 -3.0199 -3.0146 -3.0138 -2.9691 -2.9689 -2.9641 -2.9639 -2.9639 -2.9634 -2.9589 -2.9585 -2.9167 -2.9160 -2.9112 -2.9111 -2.9110 -2.9109 -2.9061 -2.9054 0.2635 0.2678 0.2964 0.2987 0.3042 0.3047 0.3381 0.3438 1.2141 1.2225 1.3015 1.3051 1.3465 1.3480 1.4719 1.4804 1.6824 1.7197 1.8049 1.8235 1.8834 1.8939 1.9783 1.9836 2.0909 2.1178 2.1918 2.1976 2.2191 2.2503 2.3494 2.3691 2.9390 2.9658 3.2189 3.2497 3.3069 3.3447 3.4900 3.5160 3.5954 3.6577 3.6999 3.7564 3.8020 3.8411 3.9077 3.9550 7.0020 7.0081 7.2189 7.2207 7.2366 7.2428 7.4580 7.4708 9.6101 9.6150 9.8937 9.9239 9.9945 10.0008 10.0267 10.0541 10.3976 10.4300 10.5247 10.5334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.0517 ( 11400 PWs) bands (ev): -7.2920 -7.2915 -7.2868 -7.2865 -7.2757 -7.2755 -7.2690 -7.2687 -7.2464 -7.2462 -7.2402 -7.2400 -7.2305 -7.2302 -7.2258 -7.2253 -3.6759 -3.6757 -3.6708 -3.6706 -3.6695 -3.6692 -3.6644 -3.6641 -3.6102 -3.6099 -3.6051 -3.6050 -3.6050 -3.6048 -3.6000 -3.5998 -3.0276 -3.0270 -3.0223 -3.0216 -3.0200 -3.0192 -3.0147 -3.0139 -2.9691 -2.9689 -2.9641 -2.9639 -2.9639 -2.9634 -2.9589 -2.9585 -2.9167 -2.9160 -2.9112 -2.9111 -2.9110 -2.9108 -2.9061 -2.9054 0.2669 0.2713 0.2828 0.2861 0.3164 0.3210 0.3338 0.3388 1.2212 1.2263 1.2712 1.2806 1.3799 1.3870 1.4597 1.4672 1.6983 1.7177 1.7620 1.8357 1.8558 1.9094 1.9932 2.0182 2.0836 2.0952 2.1485 2.2194 2.2600 2.2783 2.3286 2.3467 2.9733 2.9982 3.1090 3.1485 3.4125 3.4327 3.5195 3.5296 3.5874 3.6036 3.6916 3.7296 3.7659 3.8539 3.9332 3.9594 6.9991 7.0004 7.1833 7.2151 7.2615 7.2979 7.4480 7.4528 9.6381 9.6463 9.7643 9.7726 10.0231 10.0395 10.2164 10.2533 10.2847 10.2931 10.5418 10.5577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.1650 0.0517 ( 11325 PWs) bands (ev): -7.8822 -7.8822 -7.8597 -7.8597 -7.7788 -7.7788 -7.7385 -7.7385 -7.4396 -7.4396 -7.3926 -7.3926 -7.2911 -7.2911 -7.2617 -7.2617 -3.7576 -3.7575 -3.7526 -3.7526 -3.7524 -3.7524 -3.7476 -3.7475 -3.7119 -3.7118 -3.7068 -3.7067 -3.7064 -3.7064 -3.7014 -3.7014 -3.1309 -3.1308 -3.1259 -3.1259 -3.1256 -3.1256 -3.1207 -3.1207 -3.0348 -3.0348 -3.0297 -3.0297 -3.0289 -3.0289 -3.0239 -3.0239 -2.9941 -2.9941 -2.9891 -2.9891 -2.9883 -2.9883 -2.9833 -2.9833 0.4501 0.4507 0.5258 0.5263 0.8064 0.8068 0.9151 0.9159 2.3687 2.3701 2.4159 2.4161 2.6261 2.6268 2.6598 2.6649 3.0049 3.0231 3.0721 3.0753 3.1165 3.1204 3.1477 3.1647 3.3788 3.3796 3.4582 3.4586 3.6900 3.7016 3.7261 3.7261 3.8389 3.8556 3.8710 3.8717 3.9401 3.9535 3.9993 4.0184 4.0627 4.0648 4.2022 4.2036 4.2526 4.2545 4.3861 4.3869 7.3787 7.3841 7.4055 7.4074 7.6816 7.6853 7.6989 7.7041 9.1830 9.1992 9.2472 9.2486 9.2586 9.2639 9.3221 9.3287 9.9685 9.9717 10.0493 10.0540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3299 0.0517 ( 11360 PWs) bands (ev): -7.6308 -7.6308 -7.6195 -7.6194 -7.5462 -7.5462 -7.5250 -7.5250 -7.3523 -7.3522 -7.3309 -7.3309 -7.2480 -7.2480 -7.2365 -7.2365 -3.7447 -3.7446 -3.7397 -3.7396 -3.7395 -3.7395 -3.7346 -3.7346 -3.6443 -3.6438 -3.6373 -3.6371 -3.6351 -3.6350 -3.6284 -3.6281 -3.1063 -3.1063 -3.1008 -3.1008 -3.1005 -3.1005 -3.0951 -3.0951 -2.9810 -2.9809 -2.9759 -2.9757 -2.9742 -2.9740 -2.9698 -2.9694 -2.9674 -2.9674 -2.9628 -2.9626 -2.9612 -2.9610 -2.9553 -2.9549 0.4848 0.4894 0.5310 0.5406 0.5819 0.5903 0.6388 0.6458 1.5325 1.5404 1.6666 1.6709 1.7434 1.7486 1.9081 1.9354 2.2850 2.3119 2.3751 2.3879 2.4911 2.4997 2.6928 2.7114 3.0186 3.0269 3.0646 3.0741 3.1370 3.1453 3.1929 3.2025 3.4087 3.4294 3.5196 3.5313 3.6243 3.6412 3.7193 3.7510 3.9225 3.9529 4.1055 4.1145 4.1950 4.1965 4.3396 4.3491 6.9697 6.9828 7.2193 7.2199 7.2292 7.2317 7.4609 7.4785 9.1577 9.1614 9.3733 9.3739 9.3991 9.3998 9.6447 9.6464 10.4180 10.4213 10.5644 10.5669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4949 0.0517 ( 11363 PWs) bands (ev): -7.3919 -7.3919 -7.3796 -7.3796 -7.3561 -7.3560 -7.3264 -7.3263 -7.2940 -7.2940 -7.2612 -7.2612 -7.2399 -7.2399 -7.2247 -7.2247 -3.7421 -3.7420 -3.7371 -3.7370 -3.7369 -3.7369 -3.7320 -3.7320 -3.5818 -3.5813 -3.5755 -3.5754 -3.5752 -3.5752 -3.5694 -3.5689 -3.1066 -3.1066 -3.1013 -3.1013 -3.1011 -3.1010 -3.0959 -3.0958 -2.9594 -2.9594 -2.9544 -2.9544 -2.9541 -2.9541 -2.9491 -2.9491 -2.8790 -2.8782 -2.8700 -2.8699 -2.8686 -2.8686 -2.8603 -2.8596 0.1649 0.1649 0.2346 0.2349 0.2501 0.2506 0.3140 0.3158 0.9595 0.9603 1.0146 1.0686 1.1193 1.1784 1.2277 1.2277 2.0814 2.0999 2.2388 2.2619 2.3834 2.4127 2.5150 2.5532 2.7621 2.7731 2.8070 2.8617 2.9538 2.9783 3.0435 3.0894 3.2425 3.2906 3.3535 3.3573 3.3920 3.3964 3.5298 3.5341 3.9133 3.9282 4.0476 4.0535 4.1036 4.1066 4.2232 4.2330 6.4915 6.5065 6.6907 6.6909 6.7597 6.7650 6.8679 6.8801 9.0698 9.0736 9.1274 9.1284 9.1762 9.1768 9.3323 9.3323 10.0742 10.0751 10.2042 10.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.4124 0.0517 ( 11359 PWs) bands (ev): -7.4533 -7.4532 -7.4478 -7.4476 -7.3928 -7.3926 -7.3846 -7.3844 -7.2945 -7.2943 -7.2874 -7.2872 -7.2301 -7.2300 -7.2253 -7.2251 -3.7252 -3.7249 -3.7201 -3.7200 -3.7198 -3.7195 -3.7148 -3.7146 -3.6101 -3.6094 -3.6038 -3.6034 -3.6023 -3.6020 -3.5964 -3.5958 -3.0820 -3.0819 -3.0770 -3.0769 -3.0767 -3.0766 -3.0718 -3.0717 -2.9746 -2.9741 -2.9696 -2.9692 -2.9690 -2.9685 -2.9640 -2.9636 -2.9217 -2.9205 -2.9142 -2.9137 -2.9112 -2.9108 -2.9043 -2.9032 0.3348 0.3366 0.3981 0.3994 0.4075 0.4099 0.4802 0.4818 1.2568 1.2658 1.3129 1.3307 1.4150 1.4352 1.5022 1.5103 2.0531 2.0792 2.1332 2.1599 2.2886 2.2970 2.3709 2.4045 2.5981 2.6349 2.6623 2.7067 2.7225 2.7580 2.7759 2.8423 3.1707 3.2282 3.2917 3.3195 3.4086 3.4255 3.4937 3.5432 3.8184 3.8763 3.9566 3.9697 3.9924 4.0148 4.0607 4.0816 7.0408 7.0480 7.1597 7.1653 7.2355 7.2421 7.3294 7.3338 9.5121 9.5176 9.6533 9.6641 9.8920 9.8989 10.0033 10.0600 10.2168 10.2627 10.4829 10.5003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9410 ev ! total energy = -669.03436545 Ry Harris-Foulkes estimate = -669.03436545 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.90025435 Ry hartree contribution = 186.99258447 Ry xc contribution = -217.98455186 Ry ewald contribution = -387.14214371 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdI2.save init_run : 12.64s CPU 7.11s WALL ( 1 calls) electrons : 332.87s CPU 231.77s WALL ( 1 calls) Called by init_run: wfcinit : 9.64s CPU 5.15s WALL ( 1 calls) potinit : 0.41s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 253.93s CPU 188.12s WALL ( 12 calls) sum_band : 65.10s CPU 35.31s WALL ( 12 calls) v_of_rho : 0.95s CPU 0.49s WALL ( 12 calls) v_h : 0.07s CPU 0.04s WALL ( 12 calls) v_xc : 0.88s CPU 0.46s WALL ( 12 calls) newd : 12.78s CPU 7.64s WALL ( 12 calls) mix_rho : 0.43s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.32s WALL ( 500 calls) cegterg : 244.19s CPU 182.94s WALL ( 240 calls) Called by sum_band: sum_band:bec : 11.58s CPU 5.85s WALL ( 240 calls) addusdens : 8.58s CPU 5.75s WALL ( 12 calls) Called by *egterg: h_psi : 155.54s CPU 103.40s WALL ( 1188 calls) s_psi : 15.47s CPU 10.76s WALL ( 1188 calls) g_psi : 0.13s CPU 0.10s WALL ( 928 calls) cdiaghg : 55.78s CPU 52.41s WALL ( 1148 calls) cegterg:over : 7.24s CPU 7.18s WALL ( 928 calls) cegterg:upda : 6.84s CPU 5.28s WALL ( 928 calls) cegterg:last : 1.62s CPU 1.64s WALL ( 240 calls) cdiaghg:chol : 2.24s CPU 2.08s WALL ( 1148 calls) cdiaghg:inve : 1.53s CPU 1.52s WALL ( 1148 calls) cdiaghg:para : 4.10s CPU 3.87s WALL ( 2296 calls) Called by h_psi: h_psi:vloc : 124.10s CPU 82.04s WALL ( 1188 calls) h_psi:vnl : 31.24s CPU 21.24s WALL ( 1188 calls) add_vuspsi : 16.59s CPU 11.09s WALL ( 1188 calls) General routines calbec : 22.51s CPU 14.18s WALL ( 1428 calls) fft : 2.14s CPU 1.11s WALL ( 366 calls) ffts : 0.18s CPU 0.11s WALL ( 96 calls) fftw : 142.15s CPU 90.26s WALL ( 392148 calls) interpolate : 0.76s CPU 0.40s WALL ( 96 calls) Parallel routines fft_scatter : 125.10s CPU 79.08s WALL ( 392610 calls) PWSCF : 5m56.83s CPU 4m12.34s WALL This run was terminated on: 21:56:42 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=