Program PWSCF v.5.1.1 starts on 7Dec2015 at 0:31:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 147 46 13 11706 2030 308 Max 148 47 15 11711 2067 312 Sum 7069 2219 635 561987 98425 14867 bravais-lattice index = 14 lattice parameter (alat) = 11.8454 a.u. unit-cell volume = 2060.1119 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.845442 celldm(2)= 1.000000 celldm(3)= 1.274181 celldm(4)= 0.129509 celldm(5)= 0.129509 celldm(6)= -0.126315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.126315 0.991990 0.000000 ) a(3) = ( 0.165018 0.187363 1.249481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.127335 -0.151163 ) b(2) = ( 0.000000 1.008074 -0.151163 ) b(3) = ( 0.000000 0.000000 0.800332 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) Br 7.00 79.90400 Br( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2667774), wk = 0.0416667 k( 3) = ( 0.0000000 0.2520186 -0.0377908), wk = 0.0416667 k( 4) = ( 0.0000000 0.2520186 0.2289867), wk = 0.0416667 k( 5) = ( 0.0000000 0.2520186 -0.3045682), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5040372 0.0755816), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5040372 0.3423590), wk = 0.0416667 k( 8) = ( 0.2500000 0.0318337 -0.0377908), wk = 0.0416667 k( 9) = ( 0.2500000 0.0318337 0.2289867), wk = 0.0416667 k( 10) = ( 0.2500000 0.0318337 -0.3045682), wk = 0.0416667 k( 11) = ( 0.2500000 0.2838523 -0.0755816), wk = 0.0416667 k( 12) = ( 0.2500000 0.2838523 0.1911959), wk = 0.0416667 k( 13) = ( 0.2500000 0.2838523 -0.3423590), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4722036 0.0377908), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4722036 0.3045682), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4722036 -0.2289867), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2201849 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2201849 0.2667774), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2201849 -0.2667774), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0636673 0.0755816), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0636673 0.3423590), wk = 0.0416667 k( 22) = ( -0.5000000 0.1883513 0.0377908), wk = 0.0416667 k( 23) = ( -0.5000000 0.1883513 0.3045682), wk = 0.0416667 k( 24) = ( -0.5000000 0.1883513 -0.2289867), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5677046 0.1511631), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5677046 0.4179406), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 561987 G-vectors FFT dimensions: ( 96, 96, 125) Smooth grid: 98425 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 528, 110) NL pseudopotentials 1.00 Mb ( 264, 248) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.09 Mb ( 11708) G-vector shells 0.09 Mb ( 11529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 528, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 91.98313, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 61.5 secs per-process dynamical memory: 92.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 4.5 total cpu time spent up to now is 170.9 secs total energy = -584.07920959 Ry Harris-Foulkes estimate = -584.13260028 Ry estimated scf accuracy < 0.20930415 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 205.8 secs total energy = -584.06818273 Ry Harris-Foulkes estimate = -584.08747521 Ry estimated scf accuracy < 0.06988524 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 2.2 total cpu time spent up to now is 247.5 secs total energy = -584.07860863 Ry Harris-Foulkes estimate = -584.08200402 Ry estimated scf accuracy < 0.01002851 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.5 total cpu time spent up to now is 306.9 secs total energy = -584.08061960 Ry Harris-Foulkes estimate = -584.08093845 Ry estimated scf accuracy < 0.00292272 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 1.4 total cpu time spent up to now is 340.6 secs total energy = -584.08075781 Ry Harris-Foulkes estimate = -584.08076890 Ry estimated scf accuracy < 0.00024996 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 390.5 secs total energy = -584.08083472 Ry Harris-Foulkes estimate = -584.08086320 Ry estimated scf accuracy < 0.00009736 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.1 total cpu time spent up to now is 423.3 secs total energy = -584.08082540 Ry Harris-Foulkes estimate = -584.08083870 Ry estimated scf accuracy < 0.00003362 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 3.2 total cpu time spent up to now is 472.2 secs total energy = -584.08083326 Ry Harris-Foulkes estimate = -584.08083323 Ry estimated scf accuracy < 0.00000144 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 531.8 secs total energy = -584.08083388 Ry Harris-Foulkes estimate = -584.08083429 Ry estimated scf accuracy < 0.00000122 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 585.3 secs total energy = -584.08083445 Ry Harris-Foulkes estimate = -584.08083436 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 623.3 secs total energy = -584.08083458 Ry Harris-Foulkes estimate = -584.08083450 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 670.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12315 PWs) bands (ev): -8.2894 -8.2894 -8.2063 -8.2063 -7.1393 -7.1393 -5.9728 -5.9728 -5.7049 -5.7049 -3.5951 -3.5951 -3.3368 -3.3368 -2.7510 -2.7510 -2.5202 -2.5202 -2.4859 -2.4859 -2.3791 -2.3791 -2.3353 -2.3353 -2.3094 -2.3094 -2.2732 -2.2732 -2.2376 -2.2376 -2.0243 -2.0243 -1.8805 -1.8805 -1.8364 -1.8364 -1.7671 -1.7671 -1.7275 -1.7275 -1.6891 -1.6891 -1.6447 -1.6447 -1.6182 -1.6182 -1.5978 -1.5978 -1.5580 -1.5580 -1.5217 -1.5217 -1.4605 -1.4605 -0.9249 -0.9249 1.3701 1.3701 1.7058 1.7058 2.1374 2.1374 2.3170 2.3170 2.4612 2.4612 2.5363 2.5363 2.9653 2.9653 3.1064 3.1064 3.3996 3.3996 3.6116 3.6116 3.7559 3.7559 3.8300 3.8300 4.0391 4.0391 4.3763 4.3763 4.4052 4.4052 5.0744 5.0744 5.4152 5.4152 5.8342 5.8342 7.8160 7.8160 8.4067 8.4067 8.6084 8.6084 9.2491 9.2491 9.3024 9.3024 9.3844 9.3844 9.4650 9.4650 9.8446 9.8446 10.5330 10.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2668 ( 12337 PWs) bands (ev): -8.2644 -8.2644 -8.2232 -8.2232 -6.9942 -6.9942 -6.5535 -6.5534 -4.9923 -4.9912 -4.1819 -4.1788 -2.9654 -2.9545 -2.7844 -2.7803 -2.5234 -2.5162 -2.5020 -2.5002 -2.3781 -2.3475 -2.3443 -2.3197 -2.2985 -2.2970 -2.2889 -2.2790 -2.2017 -2.1701 -2.0626 -2.0516 -1.8973 -1.8759 -1.8553 -1.8536 -1.7704 -1.7394 -1.7354 -1.7257 -1.6936 -1.6650 -1.6626 -1.6469 -1.5993 -1.5960 -1.5888 -1.5859 -1.5482 -1.5438 -1.5306 -1.5261 -1.4227 -1.4199 -1.1735 -1.1646 1.5336 1.5348 2.0022 2.0024 2.1388 2.1401 2.1973 2.2027 2.4496 2.4553 2.6122 2.6195 2.8765 2.8959 3.0240 3.0383 3.2813 3.2821 3.6279 3.6482 3.7290 3.7374 3.8281 3.8473 4.1132 4.1169 4.1986 4.2066 4.6042 4.6132 4.7455 4.7462 5.5589 5.5593 5.6858 5.6863 8.0148 8.0226 8.1386 8.1410 8.3967 8.4031 8.7449 8.7468 9.2783 9.2824 9.5826 9.5864 9.8924 9.8968 10.4617 10.4684 10.5709 10.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.0378 ( 12283 PWs) bands (ev): -8.2620 -8.2620 -8.2006 -8.2006 -7.1132 -7.1130 -5.9514 -5.9503 -5.7015 -5.7005 -3.7416 -3.7359 -3.3970 -3.3937 -2.8831 -2.8678 -2.5537 -2.5404 -2.4576 -2.4276 -2.4012 -2.3807 -2.3576 -2.3546 -2.3267 -2.3132 -2.2936 -2.2850 -2.2219 -2.1989 -2.0578 -2.0330 -1.9065 -1.8873 -1.8228 -1.8066 -1.7782 -1.7501 -1.7275 -1.7190 -1.7084 -1.6969 -1.6719 -1.6549 -1.6453 -1.6272 -1.6186 -1.6044 -1.5958 -1.5709 -1.5399 -1.5265 -1.4163 -1.3908 -0.8028 -0.7972 1.2746 1.2773 1.5957 1.5997 1.9886 1.9989 2.0787 2.0893 2.4540 2.4599 2.7778 2.7834 2.9654 2.9819 3.2822 3.3049 3.4167 3.4334 3.8348 3.8521 3.9016 3.9163 4.1723 4.2163 4.2677 4.3057 4.4296 4.4401 4.6936 4.7029 5.2831 5.2928 5.4131 5.4218 5.5960 5.6036 7.5923 7.5968 8.0929 8.1025 8.7759 8.7914 9.1239 9.1341 9.3216 9.3416 9.4175 9.4274 9.6648 9.6820 10.0823 10.1038 10.1903 10.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.2290 ( 12301 PWs) bands (ev): -8.2477 -8.2477 -8.2103 -8.2103 -6.9635 -6.9634 -6.5200 -6.5198 -4.9829 -4.9822 -4.3121 -4.3100 -3.1003 -3.0644 -2.9093 -2.8897 -2.5436 -2.5220 -2.4701 -2.4378 -2.3909 -2.3723 -2.3649 -2.3472 -2.3177 -2.3073 -2.2907 -2.2625 -2.2297 -2.2066 -2.0562 -2.0448 -1.8944 -1.8740 -1.8338 -1.8219 -1.7859 -1.7588 -1.7314 -1.7193 -1.7033 -1.6898 -1.6660 -1.6551 -1.6458 -1.6337 -1.6275 -1.6106 -1.5854 -1.5689 -1.5276 -1.5082 -1.3127 -1.2870 -1.0933 -1.0840 1.6566 1.6603 1.7625 1.7705 1.8041 1.8162 2.1922 2.1957 2.5881 2.5972 2.7320 2.7402 2.9717 2.9775 3.1696 3.1916 3.3774 3.3896 3.7114 3.7401 3.8113 3.8370 4.0231 4.0417 4.2258 4.2365 4.3587 4.3764 4.6183 4.6247 4.9789 4.9876 5.6275 5.6341 5.7226 5.7238 7.7553 7.7568 8.1542 8.1604 8.6566 8.6734 9.0707 9.0868 9.2351 9.2451 9.5264 9.5383 9.5641 9.5701 10.1601 10.1651 10.5452 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.3046 ( 12314 PWs) bands (ev): -8.2400 -8.2400 -8.2163 -8.2163 -6.9636 -6.9635 -6.5226 -6.5224 -5.0564 -5.0555 -4.1596 -4.1581 -3.1909 -3.1710 -2.8897 -2.8798 -2.5337 -2.5254 -2.4727 -2.4575 -2.3925 -2.3781 -2.3588 -2.3517 -2.3126 -2.3049 -2.2808 -2.2771 -2.2020 -2.1877 -2.0846 -2.0606 -1.8862 -1.8733 -1.8365 -1.8175 -1.7728 -1.7628 -1.7482 -1.7261 -1.7061 -1.6957 -1.6760 -1.6604 -1.6508 -1.6241 -1.6081 -1.6023 -1.5843 -1.5647 -1.5283 -1.5200 -1.3710 -1.3560 -0.9737 -0.9687 1.3848 1.3871 1.8125 1.8172 1.9847 1.9926 2.2689 2.2766 2.3765 2.3839 2.7747 2.7787 2.9959 3.0083 3.1018 3.1091 3.3388 3.3624 3.5988 3.6212 3.8576 3.8707 4.2167 4.2185 4.3340 4.3444 4.5037 4.5194 4.7289 4.7362 4.9158 4.9288 5.4429 5.4485 5.7734 5.7762 7.6435 7.6499 8.2096 8.2144 8.5164 8.5185 8.7556 8.7637 9.3373 9.3522 9.6482 9.6581 9.8749 9.8862 10.0730 10.0765 10.3930 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040 0.0756 ( 12300 PWs) bands (ev): -8.2310 -8.2310 -8.1980 -8.1980 -7.0846 -7.0846 -5.9314 -5.9314 -5.6989 -5.6989 -3.8293 -3.8293 -3.5094 -3.5094 -2.9814 -2.9814 -2.5522 -2.5522 -2.4433 -2.4433 -2.4009 -2.4009 -2.3593 -2.3593 -2.3270 -2.3270 -2.2846 -2.2846 -2.2143 -2.2143 -2.0660 -2.0660 -1.8910 -1.8910 -1.8027 -1.8027 -1.7721 -1.7721 -1.7388 -1.7388 -1.7027 -1.7027 -1.6712 -1.6712 -1.6473 -1.6473 -1.6330 -1.6330 -1.5859 -1.5859 -1.5299 -1.5299 -1.3337 -1.3337 -0.7453 -0.7453 1.1294 1.1294 1.4960 1.4960 1.9371 1.9371 2.0931 2.0931 2.3082 2.3082 2.8468 2.8468 3.0702 3.0702 3.4954 3.4954 3.7837 3.7837 3.8482 3.8482 4.2012 4.2012 4.2796 4.2796 4.5365 4.5365 4.7074 4.7074 4.9172 4.9172 5.1460 5.1460 5.1784 5.1784 5.9294 5.9294 7.6421 7.6421 7.9495 7.9495 8.3421 8.3421 8.9938 8.9938 9.0154 9.0154 9.4831 9.4831 9.8744 9.8744 10.2144 10.2144 10.4022 10.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040 0.3424 ( 12303 PWs) bands (ev): -8.2223 -8.2223 -8.2041 -8.2041 -6.9306 -6.9306 -6.4871 -6.4869 -5.0635 -5.0624 -4.2793 -4.2759 -3.3099 -3.2955 -2.9823 -2.9697 -2.5283 -2.5172 -2.4540 -2.4486 -2.4045 -2.3958 -2.3735 -2.3640 -2.3198 -2.3127 -2.2884 -2.2715 -2.2020 -2.1775 -2.1149 -2.0861 -1.8799 -1.8615 -1.8184 -1.8026 -1.7828 -1.7665 -1.7473 -1.7358 -1.7151 -1.7089 -1.6923 -1.6740 -1.6581 -1.6513 -1.6346 -1.6254 -1.5815 -1.5718 -1.5215 -1.5141 -1.2733 -1.2662 -0.9525 -0.9479 1.4192 1.4207 1.6163 1.6196 1.8216 1.8272 2.2010 2.2035 2.6653 2.6734 2.8248 2.8312 2.9406 2.9650 3.1433 3.1705 3.6248 3.6488 3.7543 3.7740 4.0087 4.0152 4.1125 4.1228 4.4386 4.4537 4.7667 4.7829 4.9332 4.9417 5.0926 5.1061 5.4077 5.4090 5.8088 5.8101 7.9732 7.9816 8.4143 8.4248 8.5193 8.5334 8.6993 8.7201 9.0647 9.0774 9.3567 9.3674 9.6124 9.6269 9.7855 9.7983 10.0733 10.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0318-0.0378 ( 12283 PWs) bands (ev): -8.2620 -8.2620 -8.2006 -8.2006 -7.1132 -7.1130 -5.9514 -5.9503 -5.7015 -5.7005 -3.7416 -3.7359 -3.3970 -3.3937 -2.8831 -2.8678 -2.5537 -2.5404 -2.4576 -2.4276 -2.4012 -2.3807 -2.3575 -2.3546 -2.3267 -2.3132 -2.2936 -2.2850 -2.2220 -2.1989 -2.0578 -2.0330 -1.9065 -1.8873 -1.8229 -1.8066 -1.7782 -1.7501 -1.7275 -1.7190 -1.7084 -1.6969 -1.6719 -1.6549 -1.6453 -1.6272 -1.6186 -1.6044 -1.5958 -1.5710 -1.5399 -1.5265 -1.4164 -1.3908 -0.8028 -0.7972 1.2746 1.2773 1.5957 1.5997 1.9886 1.9989 2.0787 2.0893 2.4540 2.4599 2.7778 2.7834 2.9654 2.9819 3.2822 3.3049 3.4167 3.4334 3.8348 3.8521 3.9016 3.9163 4.1723 4.2163 4.2677 4.3057 4.4296 4.4401 4.6936 4.7029 5.2831 5.2928 5.4131 5.4218 5.5960 5.6036 7.5923 7.5968 8.0929 8.1025 8.7759 8.7914 9.1239 9.1341 9.3216 9.3416 9.4175 9.4274 9.6648 9.6820 10.0822 10.1038 10.1903 10.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0318 0.2290 ( 12301 PWs) bands (ev): -8.2477 -8.2477 -8.2103 -8.2103 -6.9635 -6.9634 -6.5200 -6.5198 -4.9829 -4.9822 -4.3121 -4.3100 -3.1003 -3.0644 -2.9093 -2.8897 -2.5436 -2.5220 -2.4701 -2.4378 -2.3909 -2.3723 -2.3649 -2.3472 -2.3177 -2.3073 -2.2907 -2.2625 -2.2297 -2.2066 -2.0563 -2.0448 -1.8944 -1.8740 -1.8338 -1.8219 -1.7859 -1.7588 -1.7314 -1.7193 -1.7033 -1.6898 -1.6660 -1.6551 -1.6458 -1.6337 -1.6275 -1.6106 -1.5855 -1.5689 -1.5276 -1.5082 -1.3127 -1.2870 -1.0933 -1.0840 1.6566 1.6603 1.7625 1.7706 1.8041 1.8161 2.1922 2.1957 2.5881 2.5972 2.7320 2.7402 2.9717 2.9775 3.1696 3.1916 3.3774 3.3896 3.7114 3.7401 3.8113 3.8370 4.0231 4.0417 4.2258 4.2365 4.3587 4.3764 4.6183 4.6247 4.9789 4.9876 5.6275 5.6341 5.7226 5.7238 7.7553 7.7568 8.1542 8.1604 8.6566 8.6734 9.0707 9.0868 9.2351 9.2451 9.5264 9.5383 9.5641 9.5701 10.1601 10.1651 10.5452 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0318-0.3046 ( 12314 PWs) bands (ev): -8.2400 -8.2400 -8.2163 -8.2163 -6.9636 -6.9635 -6.5226 -6.5224 -5.0564 -5.0555 -4.1596 -4.1581 -3.1910 -3.1710 -2.8897 -2.8798 -2.5337 -2.5255 -2.4727 -2.4575 -2.3925 -2.3781 -2.3588 -2.3517 -2.3126 -2.3049 -2.2808 -2.2771 -2.2020 -2.1877 -2.0846 -2.0606 -1.8862 -1.8733 -1.8365 -1.8175 -1.7728 -1.7628 -1.7482 -1.7261 -1.7060 -1.6957 -1.6760 -1.6604 -1.6508 -1.6240 -1.6081 -1.6024 -1.5843 -1.5647 -1.5283 -1.5200 -1.3710 -1.3560 -0.9736 -0.9687 1.3848 1.3871 1.8125 1.8172 1.9847 1.9926 2.2689 2.2766 2.3765 2.3839 2.7747 2.7787 2.9959 3.0083 3.1017 3.1091 3.3388 3.3624 3.5988 3.6212 3.8576 3.8707 4.2167 4.2185 4.3340 4.3444 4.5037 4.5194 4.7289 4.7362 4.9158 4.9288 5.4429 5.4485 5.7734 5.7762 7.6435 7.6499 8.2096 8.2144 8.5164 8.5185 8.7556 8.7637 9.3373 9.3522 9.6482 9.6581 9.8749 9.8862 10.0730 10.0765 10.3930 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2839-0.0756 ( 12277 PWs) bands (ev): -8.2383 -8.2382 -8.1940 -8.1939 -7.0765 -7.0763 -5.9338 -5.9325 -5.6958 -5.6945 -3.8952 -3.8890 -3.4309 -3.4284 -3.0321 -3.0109 -2.5390 -2.5377 -2.4359 -2.4035 -2.3870 -2.3840 -2.3791 -2.3555 -2.3216 -2.3180 -2.2960 -2.2906 -2.2531 -2.2488 -2.0382 -2.0284 -1.8991 -1.8911 -1.8150 -1.7971 -1.7669 -1.7658 -1.7363 -1.7299 -1.7053 -1.6850 -1.6763 -1.6598 -1.6560 -1.6384 -1.6290 -1.6158 -1.5819 -1.5643 -1.5378 -1.5347 -1.4353 -1.4307 -0.7351 -0.7304 0.9033 0.9042 1.7059 1.7078 2.0806 2.0842 2.1234 2.1258 2.5739 2.5751 2.8977 2.8979 3.0216 3.0228 3.6554 3.6655 3.6904 3.7113 3.8367 3.8500 3.9465 3.9527 4.0363 4.0456 4.1943 4.2072 4.7282 4.7287 4.8766 4.9096 5.1260 5.1596 5.3240 5.3251 5.8179 5.8235 7.9843 7.9899 8.1205 8.1223 8.5340 8.5419 8.9213 8.9243 9.1112 9.1277 9.3894 9.3968 9.4958 9.5074 9.9746 9.9859 10.3072 10.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2839 0.1912 ( 12284 PWs) bands (ev): -8.2306 -8.2306 -8.1997 -8.1997 -6.9279 -6.9277 -6.4814 -6.4811 -4.9698 -4.9694 -4.4491 -4.4477 -3.1726 -3.1629 -3.0656 -3.0533 -2.4971 -2.4838 -2.4674 -2.4298 -2.4003 -2.3787 -2.3658 -2.3569 -2.3297 -2.3169 -2.2930 -2.2665 -2.2434 -2.2411 -2.0645 -2.0572 -1.8769 -1.8539 -1.8243 -1.8073 -1.7819 -1.7667 -1.7507 -1.7109 -1.7006 -1.6968 -1.6774 -1.6741 -1.6551 -1.6488 -1.6335 -1.6272 -1.5981 -1.5861 -1.5345 -1.5344 -1.1936 -1.1890 -1.1197 -1.1150 1.3366 1.3369 1.6730 1.6741 1.9989 2.0041 2.3749 2.3766 2.6367 2.6380 2.8261 2.8274 3.2180 3.2215 3.2518 3.2629 3.5439 3.5514 3.8331 3.8522 4.0461 4.0631 4.0676 4.0764 4.1886 4.1888 4.3447 4.3556 4.8008 4.8245 4.9456 4.9489 5.3102 5.3277 5.8337 5.8360 8.0749 8.0776 8.6556 8.6596 8.7360 8.7411 8.8835 8.8888 9.1124 9.1147 9.3588 9.3704 9.6501 9.6574 9.8693 9.8768 10.0887 10.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2839-0.3424 ( 12285 PWs) bands (ev): -8.2207 -8.2207 -8.2075 -8.2075 -6.9202 -6.9200 -6.4908 -6.4905 -5.1142 -5.1137 -4.1778 -4.1756 -3.3014 -3.2985 -3.0575 -3.0373 -2.5279 -2.5122 -2.4556 -2.4286 -2.4043 -2.4032 -2.3621 -2.3618 -2.3279 -2.3180 -2.2981 -2.2813 -2.2246 -2.2194 -2.0764 -2.0705 -1.9016 -1.8705 -1.8106 -1.8020 -1.7757 -1.7645 -1.7496 -1.7307 -1.7217 -1.6944 -1.6917 -1.6828 -1.6615 -1.6426 -1.6336 -1.6227 -1.5672 -1.5666 -1.5231 -1.5104 -1.4323 -1.4303 -0.7213 -0.7175 1.0915 1.0920 1.8910 1.8975 1.9567 1.9589 2.0280 2.0313 2.6213 2.6342 2.9129 2.9336 3.0991 3.1101 3.4166 3.4223 3.4801 3.4893 3.8314 3.8410 3.9639 3.9843 4.1191 4.1449 4.2195 4.2264 4.5699 4.5700 4.7787 4.7805 5.1675 5.1679 5.4568 5.4592 5.8333 5.8343 7.3124 7.3138 8.5055 8.5129 8.6832 8.6866 9.0199 9.0343 9.2076 9.2096 9.6434 9.6646 9.7796 9.7822 10.0433 10.0554 10.4210 10.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4722 0.0378 ( 12289 PWs) bands (ev): -8.2185 -8.2185 -8.1903 -8.1902 -7.0284 -7.0283 -5.9055 -5.9047 -5.6951 -5.6944 -3.9592 -3.9537 -3.5972 -3.5869 -3.1074 -3.0844 -2.5446 -2.5214 -2.4701 -2.4482 -2.4091 -2.3993 -2.3875 -2.3600 -2.3390 -2.3245 -2.3052 -2.2732 -2.2483 -2.2213 -2.0650 -2.0398 -1.8996 -1.8759 -1.8318 -1.8137 -1.7930 -1.7812 -1.7445 -1.7362 -1.7062 -1.6900 -1.6877 -1.6644 -1.6596 -1.6526 -1.6383 -1.6325 -1.5874 -1.5805 -1.5232 -1.5132 -1.4220 -1.4118 -0.5422 -0.5396 0.8105 0.8124 1.4116 1.4136 1.6653 1.6672 2.1086 2.1122 2.8424 2.8469 3.1536 3.1641 3.3311 3.3430 3.5308 3.5590 3.7140 3.7335 4.0052 4.0227 4.2479 4.2648 4.3241 4.3371 4.6057 4.6371 4.7121 4.7349 5.0339 5.0401 5.2340 5.2458 5.3788 5.3970 5.9607 5.9638 7.6127 7.6189 8.0217 8.0259 8.4967 8.5034 8.8029 8.8207 9.0030 9.0254 9.0714 9.1005 9.5865 9.5912 9.7463 9.7537 10.1376 10.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4722 0.3046 ( 12307 PWs) bands (ev): -8.2117 -8.2117 -8.1954 -8.1954 -6.8804 -6.8802 -6.4421 -6.4419 -5.0441 -5.0429 -4.4378 -4.4354 -3.3547 -3.3414 -3.1360 -3.1060 -2.5171 -2.4962 -2.4813 -2.4634 -2.4052 -2.3885 -2.3838 -2.3749 -2.3426 -2.3330 -2.3004 -2.2889 -2.2069 -2.1948 -2.0910 -2.0608 -1.8907 -1.8559 -1.8433 -1.8224 -1.7809 -1.7708 -1.7486 -1.7366 -1.7224 -1.7058 -1.6974 -1.6811 -1.6621 -1.6520 -1.6434 -1.6285 -1.5908 -1.5840 -1.5500 -1.5368 -1.1519 -1.1413 -1.0172 -1.0109 1.1228 1.1244 1.5895 1.5937 1.8799 1.8864 2.3516 2.3530 2.4766 2.4794 3.0811 3.0870 3.2630 3.2660 3.6050 3.6265 3.6688 3.6910 3.7891 3.7989 4.0549 4.0639 4.1386 4.1479 4.6454 4.6652 4.8238 4.8607 4.9015 4.9386 5.0958 5.1092 5.3956 5.4060 6.0099 6.0120 8.0356 8.0452 8.4317 8.4406 8.5213 8.5357 8.7294 8.7449 9.0086 9.0303 9.2007 9.2113 9.3566 9.3789 9.5846 9.6050 10.0242 10.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4722-0.2290 ( 12298 PWs) bands (ev): -8.2101 -8.2101 -8.1968 -8.1967 -6.8726 -6.8725 -6.4484 -6.4481 -5.1108 -5.1100 -4.3215 -4.3179 -3.3901 -3.3758 -3.1478 -3.1241 -2.5374 -2.5199 -2.4669 -2.4460 -2.4190 -2.4055 -2.3894 -2.3793 -2.3359 -2.3218 -2.3113 -2.2993 -2.2026 -2.1821 -2.0869 -2.0610 -1.9014 -1.8716 -1.8273 -1.8088 -1.7919 -1.7739 -1.7588 -1.7359 -1.7269 -1.7226 -1.6923 -1.6760 -1.6714 -1.6556 -1.6388 -1.6285 -1.5697 -1.5638 -1.5486 -1.5337 -1.3617 -1.3508 -0.6874 -0.6827 1.0754 1.0773 1.6013 1.6065 1.7459 1.7483 2.0774 2.0810 2.7550 2.7588 3.0606 3.0684 3.2722 3.2776 3.4213 3.4296 3.7004 3.7210 3.8607 3.8788 4.1568 4.1661 4.3545 4.3724 4.4491 4.4650 4.8188 4.8338 4.9155 4.9355 5.1926 5.2061 5.5408 5.5461 5.9208 5.9234 7.7122 7.7134 8.3225 8.3331 8.5844 8.5922 8.7159 8.7338 8.9276 8.9416 9.1674 9.1767 9.5409 9.5465 9.8795 9.8830 10.2760 10.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2202 0.0000 ( 12276 PWs) bands (ev): -8.2445 -8.2445 -8.1950 -8.1950 -7.0690 -7.0688 -5.9205 -5.9191 -5.6994 -5.6982 -3.8271 -3.8202 -3.5455 -3.5369 -2.9753 -2.9408 -2.5561 -2.5185 -2.4953 -2.4667 -2.4088 -2.3967 -2.3771 -2.3522 -2.3448 -2.3240 -2.2989 -2.2784 -2.2190 -2.1876 -2.0728 -2.0302 -1.9049 -1.8784 -1.8425 -1.8200 -1.7825 -1.7800 -1.7405 -1.7309 -1.7090 -1.6985 -1.6794 -1.6603 -1.6586 -1.6401 -1.6244 -1.6213 -1.6106 -1.5903 -1.5231 -1.5159 -1.4228 -1.4102 -0.5542 -0.5493 1.1250 1.1299 1.3813 1.3865 1.5760 1.5812 2.0967 2.1038 2.4586 2.4629 2.9150 2.9294 3.2738 3.2858 3.6116 3.6247 3.8202 3.8307 3.9321 3.9574 4.1443 4.1710 4.2467 4.2857 4.4365 4.4547 4.5466 4.5650 4.7086 4.7259 5.4269 5.4502 5.5262 5.5524 5.6867 5.6936 7.0156 7.0206 8.2509 8.2590 8.8996 8.9082 9.0291 9.0473 9.2153 9.2353 9.3668 9.3906 9.5956 9.6174 9.7371 9.7673 10.0369 10.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2202 0.2668 ( 12304 PWs) bands (ev): -8.2299 -8.2299 -8.2052 -8.2052 -6.9195 -6.9193 -6.4828 -6.4826 -5.0378 -5.0374 -4.3144 -4.3134 -3.2377 -3.2311 -3.0240 -2.9984 -2.5396 -2.5164 -2.4956 -2.4758 -2.4071 -2.3870 -2.3775 -2.3713 -2.3300 -2.3182 -2.3013 -2.2863 -2.2037 -2.1807 -2.0732 -2.0428 -1.8899 -1.8734 -1.8425 -1.8236 -1.7860 -1.7834 -1.7460 -1.7294 -1.7194 -1.7100 -1.6824 -1.6701 -1.6581 -1.6442 -1.6319 -1.6185 -1.5819 -1.5668 -1.5571 -1.5436 -1.2884 -1.2742 -0.8892 -0.8814 1.3139 1.3171 1.6462 1.6510 1.7851 1.7881 2.1156 2.1235 2.4567 2.4578 2.9230 2.9271 3.1174 3.1215 3.2826 3.2897 3.7366 3.7544 3.8493 3.8723 4.0353 4.0441 4.2337 4.2502 4.4578 4.5072 4.6429 4.6893 4.7227 4.7517 5.0368 5.0630 5.5478 5.5546 5.9279 5.9293 7.7470 7.7501 7.9141 7.9195 8.4301 8.4411 8.7860 8.7921 9.2333 9.2397 9.4495 9.4602 9.6064 9.6154 9.8267 9.8378 10.3495 10.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2202-0.2668 ( 12304 PWs) bands (ev): -8.2299 -8.2299 -8.2052 -8.2052 -6.9195 -6.9193 -6.4829 -6.4826 -5.0378 -5.0374 -4.3144 -4.3134 -3.2377 -3.2311 -3.0240 -2.9984 -2.5396 -2.5164 -2.4955 -2.4759 -2.4071 -2.3870 -2.3775 -2.3713 -2.3300 -2.3182 -2.3012 -2.2864 -2.2037 -2.1807 -2.0732 -2.0428 -1.8899 -1.8734 -1.8425 -1.8236 -1.7860 -1.7834 -1.7460 -1.7294 -1.7194 -1.7099 -1.6824 -1.6701 -1.6581 -1.6442 -1.6319 -1.6185 -1.5819 -1.5668 -1.5571 -1.5436 -1.2884 -1.2742 -0.8892 -0.8814 1.3139 1.3171 1.6462 1.6510 1.7851 1.7881 2.1156 2.1235 2.4567 2.4578 2.9230 2.9271 3.1174 3.1215 3.2826 3.2897 3.7366 3.7544 3.8493 3.8723 4.0353 4.0441 4.2337 4.2502 4.4578 4.5072 4.6429 4.6893 4.7227 4.7517 5.0368 5.0630 5.5478 5.5546 5.9279 5.9293 7.7470 7.7501 7.9141 7.9195 8.4301 8.4411 8.7860 8.7921 9.2333 9.2397 9.4495 9.4602 9.6064 9.6154 9.8267 9.8378 10.3495 10.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0637 0.0756 ( 12300 PWs) bands (ev): -8.2310 -8.2310 -8.1979 -8.1979 -7.0846 -7.0846 -5.9314 -5.9314 -5.6989 -5.6989 -3.8293 -3.8293 -3.5094 -3.5094 -2.9813 -2.9813 -2.5522 -2.5522 -2.4433 -2.4433 -2.4009 -2.4009 -2.3593 -2.3593 -2.3270 -2.3270 -2.2846 -2.2846 -2.2142 -2.2142 -2.0660 -2.0660 -1.8910 -1.8910 -1.8028 -1.8028 -1.7721 -1.7721 -1.7388 -1.7388 -1.7027 -1.7027 -1.6712 -1.6712 -1.6472 -1.6472 -1.6330 -1.6330 -1.5859 -1.5859 -1.5299 -1.5299 -1.3338 -1.3338 -0.7453 -0.7453 1.1294 1.1294 1.4960 1.4960 1.9371 1.9371 2.0931 2.0931 2.3082 2.3082 2.8468 2.8468 3.0702 3.0702 3.4954 3.4954 3.7837 3.7837 3.8482 3.8482 4.2012 4.2012 4.2796 4.2796 4.5365 4.5365 4.7074 4.7074 4.9172 4.9172 5.1461 5.1461 5.1784 5.1784 5.9294 5.9294 7.6421 7.6421 7.9495 7.9495 8.3421 8.3421 8.9938 8.9938 9.0154 9.0154 9.4831 9.4831 9.8744 9.8744 10.2144 10.2144 10.4022 10.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0637 0.3424 ( 12303 PWs) bands (ev): -8.2223 -8.2223 -8.2041 -8.2041 -6.9306 -6.9306 -6.4871 -6.4869 -5.0635 -5.0624 -4.2793 -4.2759 -3.3099 -3.2955 -2.9823 -2.9697 -2.5283 -2.5172 -2.4540 -2.4486 -2.4045 -2.3958 -2.3735 -2.3640 -2.3198 -2.3127 -2.2883 -2.2715 -2.2020 -2.1775 -2.1149 -2.0861 -1.8799 -1.8615 -1.8184 -1.8026 -1.7828 -1.7665 -1.7473 -1.7358 -1.7151 -1.7089 -1.6923 -1.6741 -1.6581 -1.6513 -1.6346 -1.6254 -1.5815 -1.5718 -1.5215 -1.5141 -1.2733 -1.2662 -0.9525 -0.9479 1.4192 1.4207 1.6163 1.6197 1.8216 1.8272 2.2010 2.2035 2.6653 2.6734 2.8248 2.8312 2.9406 2.9650 3.1433 3.1705 3.6248 3.6488 3.7543 3.7740 4.0087 4.0152 4.1125 4.1228 4.4386 4.4537 4.7667 4.7829 4.9332 4.9417 5.0926 5.1061 5.4077 5.4090 5.8088 5.8101 7.9732 7.9816 8.4143 8.4248 8.5193 8.5334 8.6993 8.7201 9.0647 9.0774 9.3567 9.3674 9.6124 9.6269 9.7855 9.7983 10.0733 10.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1884 0.0378 ( 12289 PWs) bands (ev): -8.2185 -8.2185 -8.1903 -8.1902 -7.0284 -7.0283 -5.9055 -5.9047 -5.6951 -5.6944 -3.9592 -3.9537 -3.5972 -3.5869 -3.1074 -3.0843 -2.5446 -2.5214 -2.4701 -2.4482 -2.4091 -2.3993 -2.3875 -2.3601 -2.3390 -2.3245 -2.3052 -2.2732 -2.2483 -2.2213 -2.0650 -2.0398 -1.8996 -1.8759 -1.8318 -1.8137 -1.7930 -1.7812 -1.7445 -1.7362 -1.7062 -1.6900 -1.6877 -1.6644 -1.6596 -1.6526 -1.6383 -1.6325 -1.5874 -1.5805 -1.5231 -1.5132 -1.4220 -1.4118 -0.5422 -0.5396 0.8105 0.8124 1.4116 1.4136 1.6653 1.6672 2.1086 2.1122 2.8424 2.8469 3.1536 3.1641 3.3311 3.3430 3.5308 3.5590 3.7140 3.7335 4.0052 4.0227 4.2479 4.2648 4.3241 4.3371 4.6057 4.6371 4.7121 4.7349 5.0339 5.0401 5.2340 5.2458 5.3788 5.3970 5.9607 5.9638 7.6127 7.6189 8.0217 8.0259 8.4967 8.5034 8.8029 8.8207 9.0030 9.0254 9.0714 9.1005 9.5865 9.5912 9.7463 9.7537 10.1376 10.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1884 0.3046 ( 12307 PWs) bands (ev): -8.2117 -8.2117 -8.1954 -8.1954 -6.8804 -6.8802 -6.4421 -6.4419 -5.0441 -5.0429 -4.4379 -4.4354 -3.3547 -3.3414 -3.1360 -3.1060 -2.5171 -2.4962 -2.4813 -2.4634 -2.4052 -2.3885 -2.3838 -2.3750 -2.3425 -2.3330 -2.3004 -2.2889 -2.2069 -2.1947 -2.0910 -2.0608 -1.8907 -1.8559 -1.8433 -1.8224 -1.7809 -1.7708 -1.7485 -1.7366 -1.7224 -1.7058 -1.6974 -1.6811 -1.6621 -1.6520 -1.6434 -1.6285 -1.5908 -1.5840 -1.5500 -1.5368 -1.1520 -1.1413 -1.0172 -1.0108 1.1228 1.1244 1.5895 1.5937 1.8799 1.8864 2.3516 2.3530 2.4766 2.4794 3.0811 3.0870 3.2630 3.2660 3.6050 3.6265 3.6688 3.6910 3.7891 3.7989 4.0549 4.0639 4.1386 4.1479 4.6454 4.6652 4.8238 4.8607 4.9015 4.9386 5.0958 5.1092 5.3956 5.4060 6.0099 6.0120 8.0356 8.0452 8.4317 8.4406 8.5213 8.5357 8.7294 8.7449 9.0086 9.0303 9.2007 9.2113 9.3566 9.3789 9.5846 9.6050 10.0242 10.0318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1884-0.2290 ( 12298 PWs) bands (ev): -8.2101 -8.2101 -8.1968 -8.1967 -6.8726 -6.8725 -6.4484 -6.4481 -5.1108 -5.1100 -4.3215 -4.3179 -3.3901 -3.3758 -3.1478 -3.1241 -2.5374 -2.5199 -2.4669 -2.4460 -2.4190 -2.4055 -2.3894 -2.3794 -2.3359 -2.3218 -2.3113 -2.2993 -2.2027 -2.1820 -2.0869 -2.0610 -1.9014 -1.8716 -1.8273 -1.8088 -1.7919 -1.7739 -1.7589 -1.7359 -1.7269 -1.7226 -1.6923 -1.6761 -1.6714 -1.6555 -1.6388 -1.6285 -1.5697 -1.5638 -1.5486 -1.5337 -1.3617 -1.3508 -0.6874 -0.6827 1.0754 1.0773 1.6013 1.6065 1.7459 1.7483 2.0774 2.0810 2.7550 2.7588 3.0606 3.0684 3.2722 3.2776 3.4213 3.4296 3.7004 3.7210 3.8607 3.8788 4.1568 4.1661 4.3545 4.3724 4.4491 4.4650 4.8188 4.8338 4.9155 4.9355 5.1926 5.2061 5.5408 5.5461 5.9208 5.9234 7.7122 7.7134 8.3225 8.3331 8.5844 8.5922 8.7159 8.7338 8.9276 8.9416 9.1674 9.1767 9.5409 9.5465 9.8795 9.8830 10.2760 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5677 0.1512 ( 12272 PWs) bands (ev): -8.2046 -8.2046 -8.1838 -8.1838 -6.9663 -6.9663 -5.8825 -5.8825 -5.6923 -5.6923 -4.0603 -4.0603 -3.6943 -3.6943 -3.1981 -3.1981 -2.5234 -2.5234 -2.4844 -2.4844 -2.4086 -2.4086 -2.3809 -2.3809 -2.3405 -2.3405 -2.2942 -2.2942 -2.2334 -2.2334 -2.0619 -2.0619 -1.8870 -1.8870 -1.8456 -1.8456 -1.7813 -1.7813 -1.7486 -1.7486 -1.7020 -1.7020 -1.6831 -1.6831 -1.6519 -1.6519 -1.6452 -1.6452 -1.5690 -1.5690 -1.5058 -1.5058 -1.4576 -1.4576 -0.4040 -0.4040 0.6741 0.6741 1.2607 1.2607 1.3740 1.3740 2.5769 2.5769 3.0526 3.0526 3.1100 3.1100 3.4504 3.4504 3.5398 3.5398 3.8830 3.8830 4.0883 4.0883 4.4776 4.4776 4.5576 4.5576 4.7009 4.7009 4.8646 4.8646 5.0835 5.0835 5.2242 5.2242 5.7415 5.7415 6.0552 6.0552 7.4747 7.4747 8.0689 8.0689 8.2818 8.2818 8.5941 8.5941 8.9111 8.9111 9.2177 9.2177 9.3202 9.3202 9.4744 9.4744 9.9953 9.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5677 0.4179 ( 12281 PWs) bands (ev): -8.1990 -8.1989 -8.1885 -8.1885 -6.8175 -6.8174 -6.4007 -6.4005 -5.1064 -5.1051 -4.4689 -4.4656 -3.4573 -3.4428 -3.2596 -3.2484 -2.5089 -2.5087 -2.4907 -2.4887 -2.4130 -2.4036 -2.3937 -2.3904 -2.3537 -2.3413 -2.3155 -2.3145 -2.1681 -2.1587 -2.0973 -2.0789 -1.8789 -1.8733 -1.8574 -1.8482 -1.7889 -1.7708 -1.7588 -1.7444 -1.7243 -1.7242 -1.6938 -1.6926 -1.6622 -1.6513 -1.6477 -1.6340 -1.5776 -1.5652 -1.5648 -1.5565 -1.2489 -1.2485 -0.7986 -0.7957 0.9180 0.9181 1.4979 1.4987 2.0045 2.0059 2.0581 2.0594 2.7912 2.7944 3.0751 3.0803 3.3948 3.4074 3.7221 3.7261 3.8910 3.9040 4.0176 4.0218 4.1618 4.1665 4.3263 4.3320 4.7132 4.7291 4.8744 4.8988 5.0494 5.0602 5.1344 5.1394 5.7377 5.7434 6.1137 6.1156 7.9440 7.9440 8.2644 8.2699 8.5267 8.5359 8.6758 8.6773 8.8157 8.8176 9.0681 9.0688 9.3746 9.3872 9.4439 9.4441 9.7403 9.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4686 ev ! total energy = -584.08083468 Ry Harris-Foulkes estimate = -584.08083459 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.54463540 Ry hartree contribution = 139.68816745 Ry xc contribution = -178.01970961 Ry ewald contribution = -384.20465712 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cd2As3Br.save init_run : 19.65s CPU 30.75s WALL ( 1 calls) electrons : 600.01s CPU 609.99s WALL ( 1 calls) Called by init_run: wfcinit : 12.02s CPU 13.54s WALL ( 1 calls) potinit : 1.62s CPU 4.10s WALL ( 1 calls) Called by electrons: c_bands : 470.90s CPU 477.27s WALL ( 13 calls) sum_band : 105.28s CPU 106.70s WALL ( 13 calls) v_of_rho : 1.00s CPU 2.52s WALL ( 13 calls) v_h : 0.08s CPU 0.13s WALL ( 13 calls) v_xc : 0.91s CPU 1.78s WALL ( 13 calls) newd : 23.13s CPU 23.76s WALL ( 13 calls) mix_rho : 0.85s CPU 1.80s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.81s WALL ( 702 calls) cegterg : 458.43s CPU 464.54s WALL ( 338 calls) Called by sum_band: sum_band:bec : 3.88s CPU 4.05s WALL ( 338 calls) addusdens : 11.93s CPU 12.00s WALL ( 13 calls) Called by *egterg: h_psi : 248.91s CPU 251.24s WALL ( 1287 calls) s_psi : 25.73s CPU 25.92s WALL ( 1287 calls) g_psi : 0.47s CPU 0.48s WALL ( 923 calls) cdiaghg : 110.66s CPU 110.77s WALL ( 1235 calls) cegterg:over : 36.91s CPU 36.93s WALL ( 923 calls) cegterg:upda : 13.57s CPU 13.66s WALL ( 923 calls) cegterg:last : 6.78s CPU 6.82s WALL ( 338 calls) Called by h_psi: h_psi:vloc : 194.48s CPU 195.76s WALL ( 1287 calls) h_psi:vnl : 53.58s CPU 54.54s WALL ( 1287 calls) add_vuspsi : 21.74s CPU 22.23s WALL ( 1287 calls) General routines calbec : 43.37s CPU 43.53s WALL ( 1625 calls) fft : 2.75s CPU 4.81s WALL ( 397 calls) ffts : 0.11s CPU 0.43s WALL ( 104 calls) fftw : 209.86s CPU 210.50s WALL ( 482948 calls) interpolate : 0.63s CPU 1.00s WALL ( 104 calls) Parallel routines fft_scatter : 136.51s CPU 136.57s WALL ( 483449 calls) PWSCF : 10m35.02s CPU 11m47.56s WALL This run was terminated on: 0:43:14 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=