Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 2 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 72 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 40 12 2739 1331 220 Max 66 41 13 2743 1363 223 Sum 4693 2929 883 197273 96929 15941 bravais-lattice index = 14 lattice parameter (alat) = 13.8311 a.u. unit-cell volume = 2029.9926 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 13.831148 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.384592 celldm(5)= -0.339849 celldm(6)= -0.275559 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.275559 0.961284 0.000000 ) a(3) = ( -0.339849 -0.497502 0.798120 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.286657 0.604498 ) b(2) = ( 0.000000 1.040275 0.648447 ) b(3) = ( 0.000000 0.000000 1.252945 ) PseudoPot. # 1 for Br read from file: /users/gautes/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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Br 7.00 79.90400 Br( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3132363), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6264726), wk = 0.0156250 k( 4) = ( 0.0000000 0.2600688 0.1621118), wk = 0.0312500 k( 5) = ( 0.0000000 0.2600688 0.4753481), wk = 0.0312500 k( 6) = ( 0.0000000 0.2600688 -0.4643607), wk = 0.0312500 k( 7) = ( 0.0000000 0.2600688 -0.1511245), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5201376 -0.3242237), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5201376 -0.0109874), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5201376 -0.9506962), wk = 0.0156250 k( 11) = ( 0.2500000 0.0716643 0.1511245), wk = 0.0312500 k( 12) = ( 0.2500000 0.0716643 0.4643607), wk = 0.0312500 k( 13) = ( 0.2500000 0.0716643 -0.4753481), wk = 0.0312500 k( 14) = ( 0.2500000 0.0716643 -0.1621118), wk = 0.0312500 k( 15) = ( 0.2500000 0.3317331 0.3132363), wk = 0.0312500 k( 16) = ( 0.2500000 0.3317331 0.6264726), wk = 0.0312500 k( 17) = ( 0.2500000 0.3317331 -0.3132363), wk = 0.0312500 k( 18) = ( 0.2500000 0.3317331 -0.0000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4484733 -0.1730992), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4484733 0.1401371), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4484733 -0.7995718), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4484733 -0.4863355), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1884045 -0.0109874), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1884045 0.3022489), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1884045 -0.6374599), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1884045 -0.3242237), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1433286 -0.3022489), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1433286 0.0109874), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1433286 -0.9287215), wk = 0.0156250 k( 30) = ( -0.5000000 0.1167402 -0.1401371), wk = 0.0312500 k( 31) = ( -0.5000000 0.1167402 0.1730992), wk = 0.0312500 k( 32) = ( -0.5000000 0.1167402 -0.7666097), wk = 0.0312500 k( 33) = ( -0.5000000 0.1167402 -0.4533734), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6634662 -0.6264726), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6634662 -0.3132363), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6634662 -1.2529452), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 197273 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 96929 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 356, 86) NL pseudopotentials 0.49 Mb ( 178, 180) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2740) G-vector shells 0.02 Mb ( 2619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 356, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.47 Mb ( 180, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.99304, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -495.92796169 Ry Harris-Foulkes estimate = -496.17678959 Ry estimated scf accuracy < 0.36922975 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 48.2 secs total energy = -495.94818644 Ry Harris-Foulkes estimate = -496.65169786 Ry estimated scf accuracy < 2.28547698 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 2.9 total cpu time spent up to now is 63.6 secs total energy = -496.11717229 Ry Harris-Foulkes estimate = -496.14519404 Ry estimated scf accuracy < 0.08263179 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 76.3 secs total energy = -496.11891299 Ry Harris-Foulkes estimate = -496.14143947 Ry estimated scf accuracy < 0.10646092 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.7 total cpu time spent up to now is 87.8 secs total energy = -496.07221420 Ry Harris-Foulkes estimate = -496.21855174 Ry estimated scf accuracy < 5.03351737 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 98.8 secs total energy = -496.13183633 Ry Harris-Foulkes estimate = -496.13543919 Ry estimated scf accuracy < 0.01482720 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.5 total cpu time spent up to now is 110.1 secs total energy = -496.13373811 Ry Harris-Foulkes estimate = -496.13528458 Ry estimated scf accuracy < 0.00869125 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 121.2 secs total energy = -496.13455469 Ry Harris-Foulkes estimate = -496.13463069 Ry estimated scf accuracy < 0.00040936 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 2.4 total cpu time spent up to now is 133.8 secs total energy = -496.13460906 Ry Harris-Foulkes estimate = -496.13462221 Ry estimated scf accuracy < 0.00013009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.4 total cpu time spent up to now is 145.1 secs total energy = -496.13460867 Ry Harris-Foulkes estimate = -496.13462343 Ry estimated scf accuracy < 0.00009161 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 155.9 secs total energy = -496.13461557 Ry Harris-Foulkes estimate = -496.13461620 Ry estimated scf accuracy < 0.00000312 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.4 total cpu time spent up to now is 169.6 secs total energy = -496.13461618 Ry Harris-Foulkes estimate = -496.13461623 Ry estimated scf accuracy < 0.00000061 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 182.2 secs total energy = -496.13461622 Ry Harris-Foulkes estimate = -496.13461624 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 193.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12123 PWs) bands (ev): -14.0526 -14.0526 -13.8563 -13.8563 -13.8076 -13.8076 -13.7708 -13.7708 -12.2432 -12.2432 -12.2208 -12.2208 -12.1263 -12.1263 -12.1163 -12.1163 -6.1041 -6.1041 -6.0918 -6.0918 -6.0271 -6.0271 -6.0244 -6.0244 -5.7884 -5.7884 -5.7713 -5.7713 -5.7245 -5.7245 -5.7000 -5.7000 -5.6653 -5.6653 -5.6615 -5.6615 -4.0063 -4.0063 -3.8025 -3.8025 -2.7340 -2.7340 -2.4992 -2.4992 -2.3695 -2.3695 -2.1158 -2.1158 -1.9523 -1.9523 -1.6023 -1.6023 -1.3629 -1.3629 -1.0891 -1.0891 -1.0678 -1.0678 -0.8453 -0.8453 -0.7211 -0.7211 -0.4981 -0.4981 -0.4949 -0.4949 -0.2957 -0.2957 -0.2409 -0.2409 -0.1239 -0.1239 -0.1051 -0.1051 -0.0702 -0.0702 -0.0661 -0.0661 -0.0269 -0.0269 0.0746 0.0746 0.1224 0.1224 4.1518 4.1518 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 0.6360 0.6360 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 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 0.3132 ( 12136 PWs) bands (ev): -14.0156 -14.0156 -13.8737 -13.8737 -13.8076 -13.8076 -13.7837 -13.7837 -12.2488 -12.2488 -12.2354 -12.2354 -12.1239 -12.1239 -12.1207 -12.1207 -6.1063 -6.1063 -6.0972 -6.0972 -6.0307 -6.0307 -6.0247 -6.0247 -5.7908 -5.7908 -5.7778 -5.7778 -5.7221 -5.7221 -5.7047 -5.7047 -5.6678 -5.6678 -5.6624 -5.6624 -3.8698 -3.8698 -3.7082 -3.7082 -2.6279 -2.6279 -2.3700 -2.3700 -2.2373 -2.2373 -2.0278 -2.0278 -1.8729 -1.8729 -1.5611 -1.5611 -1.3874 -1.3874 -1.3089 -1.3089 -1.1351 -1.1351 -0.9548 -0.9548 -0.8788 -0.8788 -0.6473 -0.6473 -0.4888 -0.4888 -0.3757 -0.3757 -0.2979 -0.2979 -0.2479 -0.2479 -0.2022 -0.2022 -0.1597 -0.1597 -0.1130 -0.1130 -0.0856 -0.0856 -0.0181 -0.0181 0.0573 0.0573 4.6226 4.6226 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 0.9984 0.9984 0.6724 0.6724 0.0494 0.0494 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6265 ( 12114 PWs) bands (ev): -13.9348 -13.9348 -13.9348 -13.9348 -13.8021 -13.8021 -13.8021 -13.8021 -12.2520 -12.2520 -12.2520 -12.2520 -12.1233 -12.1233 -12.1233 -12.1233 -6.1056 -6.1056 -6.1056 -6.1056 -6.0295 -6.0295 -6.0295 -6.0295 -5.7884 -5.7884 -5.7884 -5.7884 -5.7141 -5.7141 -5.7141 -5.7141 -5.6666 -5.6666 -5.6666 -5.6666 -3.6612 -3.6612 -3.6612 -3.6612 -2.4085 -2.4085 -2.4085 -2.4085 -1.9502 -1.9502 -1.9502 -1.9502 -1.6095 -1.6095 -1.6095 -1.6095 -1.4654 -1.4654 -1.4654 -1.4654 -1.2337 -1.2337 -1.2337 -1.2337 -0.9309 -0.9309 -0.9309 -0.9309 -0.5722 -0.5722 -0.5722 -0.5722 -0.3471 -0.3471 -0.3471 -0.3471 -0.2309 -0.2309 -0.2309 -0.2309 -0.1236 -0.1236 -0.1236 -0.1236 -0.0171 -0.0171 -0.0171 -0.0171 5.2781 5.2781 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 0.9870 0.9870 0.9870 0.9870 0.0146 0.0146 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2601 0.1621 ( 12116 PWs) bands (ev): -14.0196 -14.0196 -13.8800 -13.8800 -13.8058 -13.8058 -13.7743 -13.7743 -12.2500 -12.2500 -12.2348 -12.2348 -12.1303 -12.1303 -12.1140 -12.1140 -6.1058 -6.1058 -6.0950 -6.0950 -6.0332 -6.0332 -6.0233 -6.0233 -5.7900 -5.7900 -5.7757 -5.7757 -5.7249 -5.7249 -5.7034 -5.7034 -5.6694 -5.6694 -5.6611 -5.6611 -3.8929 -3.8929 -3.7472 -3.7472 -2.5858 -2.5858 -2.3489 -2.3489 -2.2053 -2.2053 -2.0601 -2.0601 -1.8428 -1.8428 -1.6679 -1.6679 -1.4107 -1.4107 -1.1819 -1.1819 -1.0970 -1.0970 -1.0061 -1.0061 -0.8802 -0.8802 -0.6220 -0.6220 -0.5351 -0.5351 -0.3297 -0.3297 -0.2576 -0.2576 -0.2413 -0.2413 -0.2038 -0.2038 -0.1818 -0.1818 -0.1155 -0.1155 -0.0682 -0.0682 -0.0560 -0.0560 0.0683 0.0683 4.5564 4.5564 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 0.9548 0.9548 0.0958 0.0958 0.0310 0.0310 0.0020 0.0020 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2601 0.4753 ( 12120 PWs) bands (ev): -13.9603 -13.9603 -13.9150 -13.9150 -13.8141 -13.8141 -13.7835 -13.7835 -12.2534 -12.2534 -12.2517 -12.2517 -12.1308 -12.1308 -12.1152 -12.1152 -6.1113 -6.1113 -6.0976 -6.0976 -6.0354 -6.0354 -6.0245 -6.0245 -5.7955 -5.7955 -5.7790 -5.7790 -5.7203 -5.7203 -5.7089 -5.7089 -5.6707 -5.6707 -5.6628 -5.6628 -3.7266 -3.7266 -3.6617 -3.6617 -2.4509 -2.4509 -2.1999 -2.1999 -2.0661 -2.0661 -1.8775 -1.8775 -1.7505 -1.7505 -1.6254 -1.6254 -1.4750 -1.4750 -1.3788 -1.3788 -1.2934 -1.2934 -1.2208 -1.2208 -0.9603 -0.9603 -0.7952 -0.7952 -0.6134 -0.6134 -0.4166 -0.4166 -0.3352 -0.3352 -0.3049 -0.3049 -0.2568 -0.2568 -0.2372 -0.2372 -0.1984 -0.1984 -0.1171 -0.1171 -0.0847 -0.0847 -0.0139 -0.0139 5.0946 5.0946 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 0.9999 0.9999 0.9694 0.9694 0.7738 0.7738 0.0908 0.0908 0.0230 0.0230 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2601-0.4644 ( 12120 PWs) bands (ev): -13.9691 -13.9691 -13.8919 -13.8919 -13.8386 -13.8386 -13.7737 -13.7737 -12.2583 -12.2583 -12.2462 -12.2462 -12.1293 -12.1293 -12.1165 -12.1165 -6.1111 -6.1111 -6.1011 -6.1011 -6.0326 -6.0326 -6.0255 -6.0255 -5.7942 -5.7942 -5.7835 -5.7835 -5.7186 -5.7186 -5.7087 -5.7087 -5.6721 -5.6721 -5.6605 -5.6605 -3.7000 -3.7000 -3.6215 -3.6215 -2.4024 -2.4024 -2.3407 -2.3407 -2.1333 -2.1333 -1.9151 -1.9151 -1.8013 -1.8013 -1.6447 -1.6447 -1.5556 -1.5556 -1.3680 -1.3680 -1.2681 -1.2681 -1.0916 -1.0916 -0.8405 -0.8405 -0.7230 -0.7230 -0.5761 -0.5761 -0.4818 -0.4818 -0.3992 -0.3992 -0.3334 -0.3334 -0.2804 -0.2804 -0.2018 -0.2018 -0.1775 -0.1775 -0.1068 -0.1068 -0.0729 -0.0729 -0.0066 -0.0066 5.1946 5.1946 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 0.9997 0.9997 0.9652 0.9652 0.3609 0.3609 0.0018 0.0018 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2601-0.1511 ( 12128 PWs) bands (ev): -14.0213 -14.0213 -13.8648 -13.8648 -13.8280 -13.8280 -13.7659 -13.7659 -12.2531 -12.2531 -12.2311 -12.2311 -12.1272 -12.1272 -12.1169 -12.1169 -6.1047 -6.1047 -6.0995 -6.0995 -6.0302 -6.0302 -6.0243 -6.0243 -5.7878 -5.7878 -5.7815 -5.7815 -5.7232 -5.7232 -5.7027 -5.7027 -5.6703 -5.6703 -5.6594 -5.6594 -3.8693 -3.8693 -3.7139 -3.7139 -2.5741 -2.5741 -2.3926 -2.3926 -2.2924 -2.2924 -2.0715 -2.0715 -1.9388 -1.9388 -1.6260 -1.6260 -1.3451 -1.3451 -1.2776 -1.2776 -1.1855 -1.1855 -0.8617 -0.8617 -0.7668 -0.7668 -0.5560 -0.5560 -0.5453 -0.5453 -0.3822 -0.3822 -0.2855 -0.2855 -0.2761 -0.2761 -0.2039 -0.2039 -0.1805 -0.1805 -0.1273 -0.1273 -0.0339 -0.0339 -0.0157 -0.0157 0.0697 0.0697 4.6227 4.6227 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 0.9990 0.9990 0.4507 0.4507 0.2922 0.2922 0.0020 0.0020 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5201-0.3242 ( 12134 PWs) bands (ev): -13.9462 -13.9462 -13.9439 -13.9439 -13.8034 -13.8034 -13.7784 -13.7784 -12.2541 -12.2541 -12.2513 -12.2513 -12.1336 -12.1336 -12.1124 -12.1124 -6.1071 -6.1071 -6.0991 -6.0991 -6.0363 -6.0363 -6.0247 -6.0247 -5.7899 -5.7899 -5.7823 -5.7823 -5.7243 -5.7243 -5.7069 -5.7069 -5.6714 -5.6714 -5.6622 -5.6622 -3.7356 -3.7356 -3.7233 -3.7233 -2.3261 -2.3261 -2.1869 -2.1869 -2.1342 -2.1342 -1.8662 -1.8662 -1.8215 -1.8215 -1.6026 -1.6026 -1.3954 -1.3954 -1.3919 -1.3919 -1.2468 -1.2468 -1.1461 -1.1461 -1.0919 -1.0919 -0.7537 -0.7537 -0.6940 -0.6940 -0.4326 -0.4326 -0.3664 -0.3664 -0.2804 -0.2804 -0.2677 -0.2677 -0.2256 -0.2256 -0.1801 -0.1801 -0.1277 -0.1277 -0.0442 -0.0442 0.0329 0.0329 5.0570 5.0570 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 0.9968 0.9968 0.3606 0.3606 0.1817 0.1817 0.0100 0.0100 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5201-0.0110 ( 12127 PWs) bands (ev): -13.9754 -13.9754 -13.8966 -13.8966 -13.8331 -13.8331 -13.7672 -13.7672 -12.2598 -12.2598 -12.2452 -12.2452 -12.1331 -12.1331 -12.1124 -12.1124 -6.1107 -6.1107 -6.0989 -6.0989 -6.0350 -6.0350 -6.0241 -6.0241 -5.7936 -5.7936 -5.7816 -5.7816 -5.7221 -5.7221 -5.7065 -5.7065 -5.6732 -5.6732 -5.6600 -5.6600 -3.7282 -3.7282 -3.6652 -3.6652 -2.3474 -2.3474 -2.2148 -2.2148 -2.1485 -2.1485 -2.0244 -2.0244 -1.7852 -1.7852 -1.7466 -1.7466 -1.4459 -1.4459 -1.3319 -1.3319 -1.2984 -1.2984 -1.0814 -1.0814 -0.8906 -0.8906 -0.6695 -0.6695 -0.6079 -0.6079 -0.4507 -0.4507 -0.3597 -0.3597 -0.3167 -0.3167 -0.2775 -0.2775 -0.2232 -0.2232 -0.1806 -0.1806 -0.1380 -0.1380 -0.0611 -0.0611 -0.0030 -0.0030 5.0988 5.0988 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 0.9948 0.9948 0.8909 0.8909 0.3140 0.3140 0.0084 0.0084 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5201-0.9507 ( 12128 PWs) bands (ev): -13.9788 -13.9788 -13.8741 -13.8741 -13.8569 -13.8569 -13.7630 -13.7630 -12.2615 -12.2615 -12.2427 -12.2427 -12.1280 -12.1280 -12.1174 -12.1174 -6.1126 -6.1126 -6.1007 -6.1007 -6.0321 -6.0321 -6.0250 -6.0250 -5.7941 -5.7941 -5.7845 -5.7845 -5.7188 -5.7188 -5.7073 -5.7073 -5.6738 -5.6738 -5.6586 -5.6586 -3.7078 -3.7078 -3.6217 -3.6217 -2.3585 -2.3585 -2.2530 -2.2530 -2.1964 -2.1964 -2.0537 -2.0537 -1.9112 -1.9112 -1.7596 -1.7596 -1.4902 -1.4902 -1.3451 -1.3451 -1.1623 -1.1623 -0.9491 -0.9491 -0.8642 -0.8642 -0.5989 -0.5989 -0.5913 -0.5913 -0.5690 -0.5690 -0.4385 -0.4385 -0.4060 -0.4060 -0.2581 -0.2581 -0.2292 -0.2292 -0.1161 -0.1161 -0.1155 -0.1155 -0.0056 -0.0056 0.0291 0.0291 5.2089 5.2089 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 0.9998 0.9998 0.0988 0.0988 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0717 0.1511 ( 12128 PWs) bands (ev): -14.0213 -14.0213 -13.8648 -13.8648 -13.8280 -13.8280 -13.7659 -13.7659 -12.2531 -12.2531 -12.2311 -12.2311 -12.1272 -12.1272 -12.1169 -12.1169 -6.1047 -6.1047 -6.0995 -6.0995 -6.0302 -6.0302 -6.0243 -6.0243 -5.7878 -5.7878 -5.7815 -5.7815 -5.7232 -5.7232 -5.7027 -5.7027 -5.6703 -5.6703 -5.6594 -5.6594 -3.8693 -3.8693 -3.7139 -3.7139 -2.5741 -2.5741 -2.3926 -2.3926 -2.2924 -2.2924 -2.0715 -2.0715 -1.9388 -1.9388 -1.6260 -1.6260 -1.3451 -1.3451 -1.2776 -1.2776 -1.1855 -1.1855 -0.8617 -0.8617 -0.7668 -0.7668 -0.5560 -0.5560 -0.5453 -0.5453 -0.3822 -0.3822 -0.2855 -0.2855 -0.2761 -0.2761 -0.2039 -0.2039 -0.1805 -0.1805 -0.1273 -0.1273 -0.0339 -0.0339 -0.0157 -0.0157 0.0697 0.0697 4.6227 4.6227 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 0.9990 0.9990 0.4507 0.4507 0.2922 0.2922 0.0020 0.0020 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0717 0.4644 ( 12120 PWs) bands (ev): -13.9691 -13.9691 -13.8919 -13.8919 -13.8386 -13.8386 -13.7737 -13.7737 -12.2583 -12.2583 -12.2462 -12.2462 -12.1293 -12.1293 -12.1165 -12.1165 -6.1111 -6.1111 -6.1011 -6.1011 -6.0326 -6.0326 -6.0255 -6.0255 -5.7942 -5.7942 -5.7835 -5.7835 -5.7186 -5.7186 -5.7087 -5.7087 -5.6721 -5.6721 -5.6605 -5.6605 -3.7000 -3.7000 -3.6215 -3.6215 -2.4024 -2.4024 -2.3407 -2.3407 -2.1333 -2.1333 -1.9151 -1.9151 -1.8013 -1.8013 -1.6447 -1.6447 -1.5556 -1.5556 -1.3680 -1.3680 -1.2681 -1.2681 -1.0916 -1.0916 -0.8405 -0.8405 -0.7230 -0.7230 -0.5761 -0.5761 -0.4818 -0.4818 -0.3992 -0.3992 -0.3334 -0.3334 -0.2804 -0.2804 -0.2018 -0.2018 -0.1775 -0.1775 -0.1068 -0.1068 -0.0729 -0.0729 -0.0066 -0.0066 5.1946 5.1946 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 0.9997 0.9997 0.9652 0.9652 0.3608 0.3608 0.0017 0.0017 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0717-0.4753 ( 12120 PWs) bands (ev): -13.9603 -13.9603 -13.9150 -13.9150 -13.8141 -13.8141 -13.7835 -13.7835 -12.2534 -12.2534 -12.2517 -12.2517 -12.1308 -12.1308 -12.1152 -12.1152 -6.1113 -6.1113 -6.0976 -6.0976 -6.0354 -6.0354 -6.0245 -6.0245 -5.7955 -5.7955 -5.7790 -5.7790 -5.7203 -5.7203 -5.7089 -5.7089 -5.6707 -5.6707 -5.6628 -5.6628 -3.7266 -3.7266 -3.6617 -3.6617 -2.4509 -2.4509 -2.1999 -2.1999 -2.0661 -2.0661 -1.8775 -1.8775 -1.7505 -1.7505 -1.6254 -1.6254 -1.4750 -1.4750 -1.3788 -1.3788 -1.2934 -1.2934 -1.2208 -1.2208 -0.9603 -0.9603 -0.7952 -0.7952 -0.6134 -0.6134 -0.4166 -0.4166 -0.3352 -0.3352 -0.3049 -0.3049 -0.2568 -0.2568 -0.2372 -0.2372 -0.1984 -0.1984 -0.1171 -0.1171 -0.0847 -0.0847 -0.0139 -0.0139 5.0946 5.0946 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 0.9999 0.9999 0.9694 0.9694 0.7738 0.7738 0.0908 0.0908 0.0230 0.0230 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0717-0.1621 ( 12116 PWs) bands (ev): -14.0196 -14.0196 -13.8800 -13.8800 -13.8058 -13.8058 -13.7743 -13.7743 -12.2500 -12.2500 -12.2348 -12.2348 -12.1303 -12.1303 -12.1140 -12.1140 -6.1058 -6.1058 -6.0950 -6.0950 -6.0332 -6.0332 -6.0233 -6.0233 -5.7900 -5.7900 -5.7757 -5.7757 -5.7249 -5.7249 -5.7034 -5.7034 -5.6694 -5.6694 -5.6611 -5.6611 -3.8929 -3.8929 -3.7472 -3.7472 -2.5858 -2.5858 -2.3489 -2.3489 -2.2053 -2.2053 -2.0601 -2.0601 -1.8428 -1.8428 -1.6679 -1.6679 -1.4107 -1.4107 -1.1819 -1.1819 -1.0970 -1.0970 -1.0061 -1.0061 -0.8802 -0.8802 -0.6220 -0.6220 -0.5351 -0.5351 -0.3296 -0.3296 -0.2576 -0.2576 -0.2413 -0.2413 -0.2038 -0.2038 -0.1818 -0.1818 -0.1155 -0.1155 -0.0682 -0.0682 -0.0560 -0.0560 0.0683 0.0683 4.5564 4.5564 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 0.9548 0.9548 0.0958 0.0958 0.0310 0.0310 0.0020 0.0020 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3317 0.3132 ( 12127 PWs) bands (ev): -13.9754 -13.9754 -13.8966 -13.8966 -13.8331 -13.8331 -13.7672 -13.7672 -12.2598 -12.2598 -12.2452 -12.2452 -12.1331 -12.1331 -12.1124 -12.1124 -6.1107 -6.1107 -6.0989 -6.0989 -6.0350 -6.0350 -6.0241 -6.0241 -5.7936 -5.7936 -5.7816 -5.7816 -5.7221 -5.7221 -5.7065 -5.7065 -5.6732 -5.6732 -5.6600 -5.6600 -3.7282 -3.7282 -3.6652 -3.6652 -2.3474 -2.3474 -2.2148 -2.2148 -2.1485 -2.1485 -2.0244 -2.0244 -1.7852 -1.7852 -1.7466 -1.7466 -1.4459 -1.4459 -1.3319 -1.3319 -1.2984 -1.2984 -1.0814 -1.0814 -0.8906 -0.8906 -0.6695 -0.6695 -0.6079 -0.6079 -0.4507 -0.4507 -0.3597 -0.3597 -0.3167 -0.3167 -0.2775 -0.2775 -0.2232 -0.2232 -0.1806 -0.1806 -0.1380 -0.1380 -0.0611 -0.0611 -0.0030 -0.0030 5.0988 5.0988 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 0.9948 0.9948 0.8909 0.8909 0.3140 0.3140 0.0084 0.0084 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3317 0.6265 ( 12124 PWs) bands (ev): -13.9265 -13.9265 -13.9265 -13.9265 -13.8113 -13.8113 -13.8113 -13.8113 -12.2517 -12.2517 -12.2517 -12.2517 -12.1229 -12.1229 -12.1228 -12.1228 -6.1114 -6.1114 -6.1022 -6.1022 -6.0332 -6.0332 -6.0239 -6.0239 -5.7961 -5.7961 -5.7818 -5.7818 -5.7169 -5.7169 -5.7089 -5.7089 -5.6669 -5.6669 -5.6668 -5.6668 -3.6563 -3.6563 -3.6431 -3.6431 -2.2916 -2.2916 -2.2897 -2.2897 -1.9339 -1.9339 -1.8820 -1.8820 -1.7754 -1.7754 -1.7741 -1.7741 -1.5734 -1.5734 -1.5656 -1.5656 -1.3700 -1.3700 -1.3555 -1.3555 -0.7649 -0.7649 -0.7529 -0.7529 -0.5138 -0.5138 -0.4740 -0.4740 -0.2843 -0.2843 -0.2525 -0.2525 -0.2359 -0.2359 -0.2319 -0.2319 -0.1629 -0.1629 -0.1381 -0.1381 -0.1284 -0.1284 -0.1035 -0.1035 5.3642 5.3689 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 0.4289 0.4289 0.0681 0.0681 0.0210 0.0210 0.0158 0.0158 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3317-0.3132 ( 12127 PWs) bands (ev): -13.9754 -13.9754 -13.8966 -13.8966 -13.8331 -13.8331 -13.7672 -13.7672 -12.2598 -12.2598 -12.2452 -12.2452 -12.1331 -12.1331 -12.1124 -12.1124 -6.1107 -6.1107 -6.0989 -6.0989 -6.0350 -6.0350 -6.0241 -6.0241 -5.7936 -5.7936 -5.7816 -5.7816 -5.7221 -5.7221 -5.7065 -5.7065 -5.6732 -5.6732 -5.6600 -5.6600 -3.7282 -3.7282 -3.6652 -3.6652 -2.3474 -2.3474 -2.2148 -2.2148 -2.1485 -2.1485 -2.0244 -2.0244 -1.7852 -1.7852 -1.7466 -1.7466 -1.4459 -1.4459 -1.3319 -1.3319 -1.2984 -1.2984 -1.0814 -1.0814 -0.8906 -0.8906 -0.6695 -0.6695 -0.6079 -0.6079 -0.4507 -0.4507 -0.3597 -0.3597 -0.3167 -0.3167 -0.2775 -0.2775 -0.2232 -0.2232 -0.1806 -0.1806 -0.1380 -0.1380 -0.0611 -0.0611 -0.0030 -0.0030 5.0988 5.0988 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 0.9948 0.9948 0.8909 0.8909 0.3140 0.3140 0.0084 0.0084 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3317-0.0000 ( 12111 PWs) bands (ev): -14.0018 -14.0018 -13.8863 -13.8863 -13.8346 -13.8346 -13.7463 -13.7463 -12.2651 -12.2651 -12.2417 -12.2417 -12.1401 -12.1401 -12.1052 -12.1052 -6.1093 -6.1093 -6.0959 -6.0959 -6.0379 -6.0379 -6.0236 -6.0236 -5.7918 -5.7918 -5.7799 -5.7799 -5.7271 -5.7271 -5.7046 -5.7046 -5.6768 -5.6768 -5.6564 -5.6564 -3.7806 -3.7806 -3.6957 -3.6957 -2.3963 -2.3963 -2.2465 -2.2465 -2.1606 -2.1606 -2.1092 -2.1092 -1.8534 -1.8534 -1.7236 -1.7236 -1.3405 -1.3405 -1.1964 -1.1964 -1.1281 -1.1281 -1.0978 -1.0978 -0.7450 -0.7450 -0.6673 -0.6673 -0.5757 -0.5757 -0.4165 -0.4165 -0.3418 -0.3418 -0.3388 -0.3388 -0.2545 -0.2545 -0.2226 -0.2226 -0.2067 -0.2067 -0.1786 -0.1786 -0.1389 -0.1389 -0.0309 -0.0309 4.8774 4.8774 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 0.9999 0.9999 0.9810 0.9810 0.9765 0.9765 0.0776 0.0776 0.0080 0.0080 0.0025 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4485-0.1731 ( 12120 PWs) bands (ev): -13.9603 -13.9603 -13.9150 -13.9150 -13.8141 -13.8141 -13.7835 -13.7835 -12.2534 -12.2534 -12.2517 -12.2517 -12.1308 -12.1308 -12.1152 -12.1152 -6.1113 -6.1113 -6.0976 -6.0976 -6.0354 -6.0354 -6.0245 -6.0245 -5.7955 -5.7955 -5.7790 -5.7790 -5.7203 -5.7203 -5.7089 -5.7089 -5.6707 -5.6707 -5.6628 -5.6628 -3.7266 -3.7266 -3.6617 -3.6617 -2.4509 -2.4509 -2.1999 -2.1999 -2.0661 -2.0661 -1.8775 -1.8775 -1.7505 -1.7505 -1.6254 -1.6254 -1.4750 -1.4750 -1.3788 -1.3788 -1.2934 -1.2934 -1.2208 -1.2208 -0.9603 -0.9603 -0.7952 -0.7952 -0.6134 -0.6134 -0.4166 -0.4166 -0.3352 -0.3352 -0.3049 -0.3049 -0.2568 -0.2568 -0.2372 -0.2372 -0.1984 -0.1984 -0.1171 -0.1171 -0.0847 -0.0847 -0.0139 -0.0139 5.0946 5.0946 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 0.9999 0.9999 0.9694 0.9694 0.7738 0.7738 0.0908 0.0908 0.0230 0.0230 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4485 0.1401 ( 12120 PWs) bands (ev): -13.9691 -13.9691 -13.8919 -13.8919 -13.8386 -13.8386 -13.7737 -13.7737 -12.2583 -12.2583 -12.2462 -12.2462 -12.1293 -12.1293 -12.1165 -12.1165 -6.1111 -6.1111 -6.1011 -6.1011 -6.0326 -6.0326 -6.0255 -6.0255 -5.7942 -5.7942 -5.7835 -5.7835 -5.7186 -5.7186 -5.7087 -5.7087 -5.6721 -5.6721 -5.6605 -5.6605 -3.7000 -3.7000 -3.6215 -3.6215 -2.4024 -2.4024 -2.3407 -2.3407 -2.1333 -2.1333 -1.9151 -1.9151 -1.8013 -1.8013 -1.6447 -1.6447 -1.5556 -1.5556 -1.3680 -1.3680 -1.2681 -1.2681 -1.0916 -1.0916 -0.8405 -0.8405 -0.7230 -0.7230 -0.5761 -0.5761 -0.4818 -0.4818 -0.3992 -0.3992 -0.3334 -0.3334 -0.2804 -0.2804 -0.2018 -0.2018 -0.1775 -0.1775 -0.1068 -0.1068 -0.0729 -0.0729 -0.0066 -0.0066 5.1946 5.1946 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 0.9997 0.9997 0.9652 0.9652 0.3608 0.3608 0.0017 0.0017 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4485-0.7996 ( 12132 PWs) bands (ev): -13.9641 -13.9641 -13.8969 -13.8969 -13.8579 -13.8579 -13.7410 -13.7410 -12.2714 -12.2714 -12.2571 -12.2571 -12.1437 -12.1437 -12.1030 -12.1030 -6.1180 -6.1180 -6.0948 -6.0948 -6.0399 -6.0399 -6.0256 -6.0256 -5.8012 -5.8012 -5.7792 -5.7792 -5.7223 -5.7223 -5.7108 -5.7108 -5.6797 -5.6797 -5.6551 -5.6551 -3.6308 -3.6308 -3.5861 -3.5861 -2.3464 -2.3464 -2.2136 -2.2136 -2.0692 -2.0692 -1.9606 -1.9606 -1.7960 -1.7960 -1.6469 -1.6469 -1.4558 -1.4558 -1.2538 -1.2538 -1.1481 -1.1481 -1.0795 -1.0795 -0.8376 -0.8376 -0.7215 -0.7215 -0.6979 -0.6979 -0.5284 -0.5284 -0.5111 -0.5111 -0.4456 -0.4456 -0.4183 -0.4183 -0.2606 -0.2606 -0.2105 -0.2105 -0.1913 -0.1913 -0.1641 -0.1641 -0.1388 -0.1388 5.3796 5.3799 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 0.9999 0.9999 0.1168 0.1168 0.0033 0.0033 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4485-0.4863 ( 12092 PWs) bands (ev): -13.9499 -13.9499 -13.9271 -13.9271 -13.8389 -13.8389 -13.7435 -13.7435 -12.2703 -12.2703 -12.2593 -12.2593 -12.1433 -12.1433 -12.1033 -12.1033 -6.1165 -6.1165 -6.0933 -6.0933 -6.0417 -6.0417 -6.0253 -6.0253 -5.8009 -5.8009 -5.7763 -5.7763 -5.7237 -5.7237 -5.7110 -5.7110 -5.6788 -5.6788 -5.6567 -5.6567 -3.6509 -3.6509 -3.6371 -3.6371 -2.3270 -2.3270 -2.1636 -2.1636 -1.9958 -1.9958 -1.9031 -1.9031 -1.7201 -1.7201 -1.6045 -1.6045 -1.4242 -1.4242 -1.2941 -1.2941 -1.1868 -1.1868 -1.1097 -1.1097 -0.9647 -0.9647 -0.8522 -0.8522 -0.7640 -0.7640 -0.4761 -0.4761 -0.4490 -0.4490 -0.3964 -0.3964 -0.3409 -0.3409 -0.3040 -0.3040 -0.2661 -0.2661 -0.2148 -0.2148 -0.1724 -0.1724 -0.1142 -0.1142 5.2665 5.2680 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 0.9997 0.9997 0.9796 0.9796 0.7629 0.7629 0.1647 0.1647 0.0045 0.0045 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1884-0.0110 ( 12136 PWs) bands (ev): -14.0156 -14.0156 -13.8737 -13.8737 -13.8076 -13.8076 -13.7837 -13.7837 -12.2488 -12.2488 -12.2354 -12.2354 -12.1239 -12.1239 -12.1207 -12.1207 -6.1063 -6.1063 -6.0972 -6.0972 -6.0307 -6.0307 -6.0247 -6.0247 -5.7908 -5.7908 -5.7778 -5.7778 -5.7221 -5.7221 -5.7047 -5.7047 -5.6678 -5.6678 -5.6624 -5.6624 -3.8698 -3.8698 -3.7082 -3.7082 -2.6279 -2.6279 -2.3700 -2.3700 -2.2373 -2.2373 -2.0278 -2.0278 -1.8729 -1.8729 -1.5611 -1.5611 -1.3874 -1.3874 -1.3089 -1.3089 -1.1351 -1.1351 -0.9548 -0.9548 -0.8788 -0.8788 -0.6473 -0.6473 -0.4888 -0.4888 -0.3757 -0.3757 -0.2979 -0.2979 -0.2479 -0.2479 -0.2022 -0.2022 -0.1597 -0.1597 -0.1130 -0.1130 -0.0856 -0.0856 -0.0181 -0.0181 0.0573 0.0573 4.6226 4.6226 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 0.9984 0.9984 0.6724 0.6724 0.0494 0.0494 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1884 0.3022 ( 12134 PWs) bands (ev): -13.9900 -13.9900 -13.8780 -13.8780 -13.8459 -13.8459 -13.7570 -13.7570 -12.2605 -12.2605 -12.2455 -12.2455 -12.1344 -12.1344 -12.1110 -12.1110 -6.1119 -6.1119 -6.0989 -6.0989 -6.0336 -6.0336 -6.0257 -6.0257 -5.7948 -5.7948 -5.7826 -5.7826 -5.7215 -5.7215 -5.7076 -5.7076 -5.6747 -5.6747 -5.6568 -5.6568 -3.7302 -3.7302 -3.6050 -3.6050 -2.4826 -2.4826 -2.4046 -2.4046 -2.2576 -2.2576 -1.9219 -1.9219 -1.8259 -1.8259 -1.6197 -1.6197 -1.4511 -1.4511 -1.2799 -1.2799 -1.1687 -1.1687 -0.9091 -0.9091 -0.7960 -0.7960 -0.7270 -0.7270 -0.4992 -0.4992 -0.4894 -0.4894 -0.4213 -0.4213 -0.4078 -0.4078 -0.2454 -0.2454 -0.2225 -0.2225 -0.1853 -0.1853 -0.1626 -0.1626 -0.0984 -0.0984 -0.0281 -0.0281 5.0538 5.0538 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 0.9999 0.9999 0.9998 0.9998 0.0415 0.0415 0.0080 0.0080 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1884-0.6375 ( 12099 PWs) bands (ev): -13.9412 -13.9412 -13.9239 -13.9239 -13.8474 -13.8474 -13.7479 -13.7479 -12.2674 -12.2674 -12.2615 -12.2615 -12.1415 -12.1415 -12.1052 -12.1052 -6.1181 -6.1181 -6.0941 -6.0941 -6.0403 -6.0403 -6.0259 -6.0259 -5.8023 -5.8023 -5.7773 -5.7773 -5.7190 -5.7190 -5.7145 -5.7145 -5.6781 -5.6781 -5.6569 -5.6569 -3.6095 -3.6095 -3.6029 -3.6029 -2.4356 -2.4356 -2.1731 -2.1731 -2.0583 -2.0583 -1.7968 -1.7968 -1.6641 -1.6641 -1.5818 -1.5818 -1.5150 -1.5150 -1.2742 -1.2742 -1.1781 -1.1781 -1.0836 -1.0836 -1.0061 -1.0061 -0.8999 -0.8999 -0.7018 -0.7018 -0.5661 -0.5661 -0.4532 -0.4532 -0.3989 -0.3989 -0.3703 -0.3703 -0.2723 -0.2723 -0.2463 -0.2463 -0.2038 -0.2038 -0.1520 -0.1520 -0.1333 -0.1333 5.3901 5.3915 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 0.9997 0.9997 0.9976 0.9976 0.2372 0.2372 0.0442 0.0442 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1884-0.3242 ( 12103 PWs) bands (ev): -13.9859 -13.9859 -13.9027 -13.9027 -13.8147 -13.8147 -13.7668 -13.7668 -12.2543 -12.2543 -12.2533 -12.2533 -12.1341 -12.1341 -12.1113 -12.1113 -6.1138 -6.1138 -6.0910 -6.0910 -6.0391 -6.0391 -6.0233 -6.0233 -5.7995 -5.7995 -5.7714 -5.7714 -5.7222 -5.7222 -5.7096 -5.7096 -5.6732 -5.6732 -5.6605 -5.6605 -3.7923 -3.7923 -3.6724 -3.6724 -2.5454 -2.5454 -2.2309 -2.2309 -1.9748 -1.9748 -1.9410 -1.9410 -1.7105 -1.7105 -1.5906 -1.5906 -1.4809 -1.4809 -1.2480 -1.2480 -1.1383 -1.1383 -1.0813 -1.0813 -1.0140 -1.0140 -0.8400 -0.8400 -0.6485 -0.6485 -0.3798 -0.3798 -0.3210 -0.3210 -0.3021 -0.3021 -0.2588 -0.2588 -0.2334 -0.2334 -0.2157 -0.2157 -0.1552 -0.1552 -0.1368 -0.1368 -0.0647 -0.0647 4.8727 4.8727 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 0.9988 0.9988 0.9181 0.9181 0.7358 0.7358 0.1038 0.1038 0.0176 0.0176 0.0049 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1433-0.3022 ( 12128 PWs) bands (ev): -13.9788 -13.9788 -13.8741 -13.8741 -13.8569 -13.8569 -13.7630 -13.7630 -12.2615 -12.2615 -12.2427 -12.2427 -12.1280 -12.1280 -12.1174 -12.1174 -6.1126 -6.1126 -6.1007 -6.1007 -6.0321 -6.0321 -6.0250 -6.0250 -5.7941 -5.7941 -5.7845 -5.7845 -5.7188 -5.7188 -5.7073 -5.7073 -5.6738 -5.6738 -5.6586 -5.6586 -3.7078 -3.7078 -3.6217 -3.6217 -2.3585 -2.3585 -2.2530 -2.2530 -2.1964 -2.1964 -2.0537 -2.0537 -1.9112 -1.9112 -1.7596 -1.7596 -1.4902 -1.4902 -1.3451 -1.3451 -1.1623 -1.1623 -0.9491 -0.9491 -0.8642 -0.8642 -0.5989 -0.5989 -0.5913 -0.5913 -0.5690 -0.5690 -0.4385 -0.4385 -0.4060 -0.4060 -0.2581 -0.2581 -0.2292 -0.2292 -0.1161 -0.1161 -0.1155 -0.1155 -0.0056 -0.0056 0.0291 0.0291 5.2089 5.2089 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 0.9998 0.9998 0.0988 0.0988 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1433 0.0110 ( 12127 PWs) bands (ev): -13.9754 -13.9754 -13.8966 -13.8966 -13.8331 -13.8331 -13.7672 -13.7672 -12.2598 -12.2598 -12.2452 -12.2452 -12.1331 -12.1331 -12.1124 -12.1124 -6.1107 -6.1107 -6.0989 -6.0989 -6.0350 -6.0350 -6.0241 -6.0241 -5.7936 -5.7936 -5.7816 -5.7816 -5.7221 -5.7221 -5.7065 -5.7065 -5.6732 -5.6732 -5.6600 -5.6600 -3.7282 -3.7282 -3.6652 -3.6652 -2.3474 -2.3474 -2.2148 -2.2148 -2.1485 -2.1485 -2.0244 -2.0244 -1.7852 -1.7852 -1.7466 -1.7466 -1.4459 -1.4459 -1.3319 -1.3319 -1.2984 -1.2984 -1.0814 -1.0814 -0.8906 -0.8906 -0.6695 -0.6695 -0.6079 -0.6079 -0.4507 -0.4507 -0.3597 -0.3597 -0.3167 -0.3167 -0.2775 -0.2775 -0.2232 -0.2232 -0.1806 -0.1806 -0.1380 -0.1380 -0.0611 -0.0611 -0.0030 -0.0030 5.0988 5.0988 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 0.9948 0.9948 0.8908 0.8908 0.3140 0.3140 0.0084 0.0084 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1433-0.9287 ( 12134 PWs) bands (ev): -13.9462 -13.9462 -13.9439 -13.9439 -13.8034 -13.8034 -13.7784 -13.7784 -12.2541 -12.2541 -12.2513 -12.2513 -12.1336 -12.1336 -12.1124 -12.1124 -6.1071 -6.1071 -6.0991 -6.0991 -6.0363 -6.0363 -6.0247 -6.0247 -5.7899 -5.7899 -5.7823 -5.7823 -5.7243 -5.7243 -5.7069 -5.7069 -5.6714 -5.6714 -5.6622 -5.6622 -3.7356 -3.7356 -3.7233 -3.7233 -2.3261 -2.3261 -2.1869 -2.1869 -2.1342 -2.1342 -1.8662 -1.8662 -1.8215 -1.8215 -1.6026 -1.6026 -1.3954 -1.3954 -1.3919 -1.3919 -1.2468 -1.2468 -1.1461 -1.1461 -1.0919 -1.0919 -0.7537 -0.7537 -0.6940 -0.6940 -0.4326 -0.4326 -0.3664 -0.3664 -0.2804 -0.2804 -0.2677 -0.2677 -0.2256 -0.2256 -0.1801 -0.1801 -0.1277 -0.1277 -0.0442 -0.0442 0.0329 0.0329 5.0570 5.0571 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 0.9968 0.9968 0.3607 0.3607 0.1817 0.1817 0.0100 0.0100 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1167-0.1401 ( 12120 PWs) bands (ev): -13.9691 -13.9691 -13.8919 -13.8919 -13.8386 -13.8386 -13.7737 -13.7737 -12.2583 -12.2583 -12.2462 -12.2462 -12.1293 -12.1293 -12.1165 -12.1165 -6.1111 -6.1111 -6.1011 -6.1011 -6.0326 -6.0326 -6.0255 -6.0255 -5.7942 -5.7942 -5.7835 -5.7835 -5.7186 -5.7186 -5.7087 -5.7087 -5.6721 -5.6721 -5.6605 -5.6605 -3.7000 -3.7000 -3.6215 -3.6215 -2.4024 -2.4024 -2.3407 -2.3407 -2.1333 -2.1333 -1.9151 -1.9151 -1.8013 -1.8013 -1.6447 -1.6447 -1.5556 -1.5556 -1.3680 -1.3680 -1.2681 -1.2681 -1.0916 -1.0916 -0.8405 -0.8405 -0.7230 -0.7230 -0.5761 -0.5761 -0.4818 -0.4818 -0.3992 -0.3992 -0.3334 -0.3334 -0.2804 -0.2804 -0.2018 -0.2018 -0.1775 -0.1775 -0.1068 -0.1068 -0.0729 -0.0729 -0.0066 -0.0066 5.1945 5.1946 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 0.9997 0.9997 0.9652 0.9652 0.3609 0.3609 0.0018 0.0018 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1167 0.1731 ( 12120 PWs) bands (ev): -13.9603 -13.9603 -13.9150 -13.9150 -13.8141 -13.8141 -13.7835 -13.7835 -12.2534 -12.2534 -12.2517 -12.2517 -12.1308 -12.1308 -12.1152 -12.1152 -6.1113 -6.1113 -6.0976 -6.0976 -6.0354 -6.0354 -6.0245 -6.0245 -5.7955 -5.7955 -5.7790 -5.7790 -5.7203 -5.7203 -5.7089 -5.7089 -5.6707 -5.6707 -5.6628 -5.6628 -3.7266 -3.7266 -3.6617 -3.6617 -2.4509 -2.4509 -2.1999 -2.1999 -2.0661 -2.0661 -1.8775 -1.8775 -1.7505 -1.7505 -1.6254 -1.6254 -1.4750 -1.4750 -1.3788 -1.3788 -1.2934 -1.2934 -1.2208 -1.2208 -0.9603 -0.9603 -0.7952 -0.7952 -0.6134 -0.6134 -0.4166 -0.4166 -0.3352 -0.3352 -0.3049 -0.3049 -0.2568 -0.2568 -0.2372 -0.2372 -0.1984 -0.1984 -0.1171 -0.1171 -0.0847 -0.0847 -0.0139 -0.0139 5.0946 5.0946 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 0.9999 0.9999 0.9694 0.9694 0.7738 0.7738 0.0908 0.0908 0.0230 0.0230 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1167-0.7666 ( 12092 PWs) bands (ev): -13.9499 -13.9499 -13.9271 -13.9271 -13.8389 -13.8389 -13.7435 -13.7435 -12.2703 -12.2703 -12.2593 -12.2593 -12.1433 -12.1433 -12.1033 -12.1033 -6.1165 -6.1165 -6.0933 -6.0933 -6.0417 -6.0417 -6.0253 -6.0253 -5.8009 -5.8009 -5.7763 -5.7763 -5.7237 -5.7237 -5.7110 -5.7110 -5.6788 -5.6788 -5.6567 -5.6567 -3.6509 -3.6509 -3.6371 -3.6371 -2.3270 -2.3270 -2.1636 -2.1636 -1.9958 -1.9958 -1.9031 -1.9031 -1.7201 -1.7201 -1.6045 -1.6045 -1.4242 -1.4242 -1.2941 -1.2941 -1.1868 -1.1868 -1.1097 -1.1097 -0.9647 -0.9647 -0.8522 -0.8522 -0.7639 -0.7639 -0.4761 -0.4761 -0.4490 -0.4490 -0.3964 -0.3964 -0.3408 -0.3408 -0.3041 -0.3041 -0.2661 -0.2661 -0.2148 -0.2148 -0.1724 -0.1724 -0.1142 -0.1142 5.2663 5.2676 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 0.9997 0.9997 0.9796 0.9796 0.7629 0.7629 0.1648 0.1648 0.0045 0.0045 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1167-0.4534 ( 12132 PWs) bands (ev): -13.9641 -13.9641 -13.8969 -13.8969 -13.8579 -13.8579 -13.7410 -13.7410 -12.2714 -12.2714 -12.2571 -12.2571 -12.1437 -12.1437 -12.1030 -12.1030 -6.1180 -6.1180 -6.0948 -6.0948 -6.0399 -6.0399 -6.0256 -6.0256 -5.8012 -5.8012 -5.7792 -5.7792 -5.7223 -5.7223 -5.7108 -5.7108 -5.6797 -5.6797 -5.6551 -5.6551 -3.6308 -3.6308 -3.5861 -3.5861 -2.3464 -2.3464 -2.2136 -2.2136 -2.0692 -2.0692 -1.9606 -1.9606 -1.7960 -1.7960 -1.6468 -1.6468 -1.4558 -1.4558 -1.2538 -1.2538 -1.1481 -1.1481 -1.0795 -1.0795 -0.8376 -0.8376 -0.7215 -0.7215 -0.6980 -0.6980 -0.5284 -0.5284 -0.5111 -0.5111 -0.4456 -0.4456 -0.4183 -0.4183 -0.2606 -0.2606 -0.2105 -0.2105 -0.1913 -0.1913 -0.1641 -0.1641 -0.1388 -0.1388 5.3795 5.3799 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 0.9999 0.9999 0.1168 0.1168 0.0033 0.0033 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6635-0.6265 ( 12114 PWs) bands (ev): -13.9348 -13.9348 -13.9348 -13.9348 -13.8021 -13.8021 -13.8021 -13.8021 -12.2520 -12.2520 -12.2520 -12.2520 -12.1233 -12.1233 -12.1233 -12.1233 -6.1056 -6.1056 -6.1056 -6.1056 -6.0295 -6.0295 -6.0295 -6.0295 -5.7884 -5.7884 -5.7884 -5.7884 -5.7141 -5.7141 -5.7141 -5.7141 -5.6666 -5.6666 -5.6666 -5.6666 -3.6612 -3.6612 -3.6612 -3.6612 -2.4085 -2.4085 -2.4085 -2.4085 -1.9502 -1.9502 -1.9502 -1.9502 -1.6095 -1.6095 -1.6095 -1.6095 -1.4654 -1.4654 -1.4654 -1.4654 -1.2337 -1.2337 -1.2337 -1.2337 -0.9309 -0.9309 -0.9309 -0.9309 -0.5722 -0.5722 -0.5722 -0.5722 -0.3471 -0.3471 -0.3471 -0.3471 -0.2309 -0.2309 -0.2309 -0.2309 -0.1236 -0.1236 -0.1236 -0.1236 -0.0171 -0.0171 -0.0171 -0.0171 5.2781 5.2781 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 0.9870 0.9870 0.9870 0.9870 0.0146 0.0146 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6635-0.3132 ( 12099 PWs) bands (ev): -13.9412 -13.9412 -13.9239 -13.9239 -13.8474 -13.8474 -13.7479 -13.7479 -12.2674 -12.2674 -12.2615 -12.2615 -12.1415 -12.1415 -12.1052 -12.1052 -6.1181 -6.1181 -6.0941 -6.0941 -6.0403 -6.0403 -6.0259 -6.0259 -5.8023 -5.8023 -5.7773 -5.7773 -5.7190 -5.7190 -5.7145 -5.7145 -5.6781 -5.6781 -5.6569 -5.6569 -3.6095 -3.6095 -3.6029 -3.6029 -2.4356 -2.4356 -2.1731 -2.1731 -2.0583 -2.0583 -1.7968 -1.7968 -1.6641 -1.6641 -1.5818 -1.5818 -1.5150 -1.5150 -1.2742 -1.2742 -1.1781 -1.1781 -1.0836 -1.0836 -1.0061 -1.0061 -0.8999 -0.8999 -0.7018 -0.7018 -0.5661 -0.5661 -0.4532 -0.4532 -0.3989 -0.3989 -0.3703 -0.3703 -0.2723 -0.2723 -0.2463 -0.2463 -0.2038 -0.2038 -0.1520 -0.1520 -0.1333 -0.1333 5.3898 5.3926 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 0.9997 0.9997 0.9976 0.9976 0.2372 0.2372 0.0442 0.0442 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6635-1.2529 ( 12054 PWs) bands (ev): -13.9480 -13.9480 -13.9158 -13.9158 -13.8578 -13.8578 -13.7252 -13.7252 -12.2779 -12.2779 -12.2751 -12.2751 -12.1522 -12.1522 -12.0956 -12.0956 -6.1224 -6.1224 -6.0913 -6.0913 -6.0452 -6.0452 -6.0277 -6.0277 -5.8070 -5.8070 -5.7759 -5.7759 -5.7196 -5.7196 -5.7180 -5.7180 -5.6838 -5.6838 -5.6528 -5.6528 -3.5539 -3.5539 -3.5496 -3.5496 -2.3139 -2.3139 -2.1012 -2.1012 -1.9347 -1.9347 -1.8434 -1.8434 -1.6944 -1.6944 -1.6395 -1.6395 -1.4234 -1.4234 -1.1435 -1.1435 -1.0841 -1.0841 -0.9912 -0.9912 -0.9743 -0.9743 -0.8945 -0.8945 -0.7249 -0.7249 -0.6919 -0.6919 -0.5853 -0.5853 -0.5185 -0.5185 -0.4869 -0.4869 -0.3462 -0.3462 -0.3376 -0.3376 -0.2738 -0.2738 -0.2729 -0.2729 -0.2599 -0.2599 5.5196 5.5382 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 0.9862 0.9862 0.9743 0.9743 0.2576 0.2576 0.2454 0.2454 0.1114 0.1114 0.0000 0.0000 the Fermi energy is -0.2881 ev ! total energy = -496.13461623 Ry Harris-Foulkes estimate = -496.13461623 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.74265872 Ry hartree contribution = 198.17935580 Ry xc contribution = -149.38063142 Ry ewald contribution = -232.18890392 Ry smearing contrib. (-TS) = -0.00177797 Ry convergence has been achieved in 14 iterations Writing output data file ZnxBrNx2.save init_run : 5.19s CPU 5.39s WALL ( 1 calls) electrons : 183.01s CPU 185.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.59s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 151.42s CPU 153.32s WALL ( 15 calls) sum_band : 30.15s CPU 30.50s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.17s CPU 0.17s WALL ( 15 calls) newd : 1.06s CPU 1.09s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.38s WALL ( 1116 calls) cegterg : 147.92s CPU 149.50s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.75s WALL ( 540 calls) addusdens : 0.92s CPU 0.92s WALL ( 15 calls) Called by *egterg: h_psi : 110.11s CPU 111.59s WALL ( 1610 calls) s_psi : 3.34s CPU 3.36s WALL ( 1610 calls) g_psi : 0.13s CPU 0.12s WALL ( 1034 calls) cdiaghg : 24.61s CPU 24.78s WALL ( 1538 calls) cegterg:over : 4.71s CPU 4.71s WALL ( 1034 calls) cegterg:upda : 2.82s CPU 2.73s WALL ( 1034 calls) cegterg:last : 1.50s CPU 1.53s WALL ( 540 calls) cdiaghg:chol : 0.94s CPU 1.04s WALL ( 1538 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 1538 calls) cdiaghg:para : 1.59s CPU 1.50s WALL ( 3076 calls) Called by h_psi: h_psi:vloc : 101.38s CPU 102.94s WALL ( 1610 calls) h_psi:vnl : 8.45s CPU 8.38s WALL ( 1610 calls) add_vuspsi : 3.84s CPU 3.85s WALL ( 1610 calls) General routines calbec : 6.61s CPU 6.48s WALL ( 2150 calls) fft : 0.44s CPU 0.47s WALL ( 459 calls) ffts : 0.04s CPU 0.05s WALL ( 120 calls) fftw : 119.92s CPU 121.57s WALL ( 512856 calls) interpolate : 0.16s CPU 0.18s WALL ( 120 calls) Parallel routines fft_scatter : 81.48s CPU 82.99s WALL ( 513435 calls) PWSCF : 3m19.05s CPU 3m24.82s WALL This run was terminated on: 4:18:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=