Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 56 15 3823 1874 277 Max 91 57 16 3827 1896 283 Sum 3267 2043 573 137713 67829 10099 bravais-lattice index = 14 lattice parameter (alat) = 11.4077 a.u. unit-cell volume = 1418.2075 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 11.407687 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.182064 celldm(5)= 0.182064 celldm(6)= 0.182064 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.182064 0.983287 0.000000 ) a(3) = ( 0.182064 0.151448 0.971554 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.185158 -0.158531 ) b(2) = ( 0.000000 1.016997 -0.158531 ) b(3) = ( 0.000000 0.000000 1.029279 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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 H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 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 and the name of the first element: E 1 identity -E -1 identity 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 0.2573198), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5146396), wk = 0.0156250 k( 4) = ( 0.0000000 0.2542493 -0.0396329), wk = 0.0312500 k( 5) = ( 0.0000000 0.2542493 0.2176870), wk = 0.0312500 k( 6) = ( 0.0000000 0.2542493 -0.5542725), wk = 0.0312500 k( 7) = ( 0.0000000 0.2542493 -0.2969527), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5084987 0.0792657), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5084987 0.3365855), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5084987 -0.4353739), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0462895 -0.0396329), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0462895 0.2176870), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0462895 -0.5542725), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0462895 -0.2969527), wk = 0.0312500 k( 15) = ( 0.2500000 0.2079598 -0.0792657), wk = 0.0312500 k( 16) = ( 0.2500000 0.2079598 0.1780541), wk = 0.0312500 k( 17) = ( 0.2500000 0.2079598 -0.5939053), wk = 0.0312500 k( 18) = ( 0.2500000 0.2079598 -0.3365855), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5547882 0.0396329), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5547882 0.2969527), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5547882 -0.4750068), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5547882 -0.2176870), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3005389 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3005389 0.2573198), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3005389 -0.5146396), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3005389 -0.2573198), wk = 0.0312500 k( 27) = ( -0.5000000 0.0925790 0.0792657), wk = 0.0156250 k( 28) = ( -0.5000000 0.0925790 0.3365855), wk = 0.0312500 k( 29) = ( -0.5000000 0.0925790 -0.4353739), wk = 0.0156250 k( 30) = ( -0.5000000 0.3468284 0.0396329), wk = 0.0312500 k( 31) = ( -0.5000000 0.3468284 0.2969527), wk = 0.0312500 k( 32) = ( -0.5000000 0.3468284 -0.4750068), wk = 0.0312500 k( 33) = ( -0.5000000 0.3468284 -0.2176870), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4159196 0.1585314), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4159196 0.4158512), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4159196 -0.3561082), 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: 137713 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 67829 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 484, 96) NL pseudopotentials 0.62 Mb ( 242, 168) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3825) G-vector shells 0.02 Mb ( 3019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 484, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.49 Mb ( 168, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.99986, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 25.5 secs total energy = -445.53233000 Ry Harris-Foulkes estimate = -447.68884657 Ry estimated scf accuracy < 3.22468543 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-03, avg # of iterations = 2.9 total cpu time spent up to now is 42.3 secs total energy = -446.31405625 Ry Harris-Foulkes estimate = -447.06212662 Ry estimated scf accuracy < 1.36871829 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.1 total cpu time spent up to now is 57.4 secs total energy = -446.61426971 Ry Harris-Foulkes estimate = -446.65125942 Ry estimated scf accuracy < 0.07060183 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 4.1 total cpu time spent up to now is 73.1 secs total energy = -446.63109776 Ry Harris-Foulkes estimate = -446.63778396 Ry estimated scf accuracy < 0.01494825 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 2.1 total cpu time spent up to now is 85.9 secs total energy = -446.63407662 Ry Harris-Foulkes estimate = -446.63460210 Ry estimated scf accuracy < 0.00103865 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.9 total cpu time spent up to now is 103.6 secs total energy = -446.63434938 Ry Harris-Foulkes estimate = -446.63435606 Ry estimated scf accuracy < 0.00002295 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 119.2 secs total energy = -446.63435364 Ry Harris-Foulkes estimate = -446.63435386 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 132.6 secs total energy = -446.63435385 Ry Harris-Foulkes estimate = -446.63435385 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-11, avg # of iterations = 2.5 total cpu time spent up to now is 145.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8501 PWs) bands (ev): -26.1270 -26.1270 -26.0232 -26.0232 -26.0232 -26.0232 -25.9880 -25.9880 -25.9843 -25.9843 -25.9843 -25.9843 -22.2500 -22.2500 -22.2373 -22.2373 -20.7547 -20.7547 -20.7268 -20.7268 -10.9042 -10.9042 -10.8965 -10.8965 -10.8117 -10.8117 -10.8024 -10.8024 -10.6011 -10.6011 -10.5976 -10.5976 -8.8112 -8.8112 -8.8103 -8.8103 -8.6866 -8.6866 -8.6853 -8.6853 -8.6023 -8.6023 -8.5256 -8.5256 -5.0390 -5.0390 -5.0347 -5.0347 -4.9338 -4.9338 -4.8124 -4.8124 -4.7637 -4.7637 -4.7599 -4.7599 -4.5822 -4.5822 -4.5817 -4.5817 -4.5768 -4.5768 -4.2223 -4.2223 -4.2177 -4.2177 -4.2082 -4.2082 -2.3289 -2.3289 -2.2934 -2.2934 -2.2412 -2.2412 -2.2040 -2.2040 -2.1119 -2.1119 -2.0827 -2.0827 4.3170 4.3170 8.2222 8.2222 8.2238 8.2238 8.5245 8.5245 8.5253 8.5253 8.9898 8.9898 9.4342 9.4342 9.5778 9.5785 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 0.0000 0.0000 0.0000 0.0000 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 0.2573 ( 8449 PWs) bands (ev): -26.1125 -26.1125 -26.0410 -26.0410 -26.0177 -26.0177 -25.9907 -25.9907 -25.9840 -25.9840 -25.9837 -25.9837 -22.2496 -22.2496 -22.2404 -22.2404 -20.7493 -20.7493 -20.7299 -20.7299 -10.8896 -10.8895 -10.8799 -10.8799 -10.8225 -10.8223 -10.8106 -10.8104 -10.6020 -10.6019 -10.5988 -10.5982 -8.8248 -8.8247 -8.8035 -8.8032 -8.7317 -8.7315 -8.7031 -8.7031 -8.5879 -8.5874 -8.4838 -8.4837 -5.0208 -5.0203 -5.0130 -5.0130 -4.8836 -4.8778 -4.8214 -4.8162 -4.7806 -4.7785 -4.7037 -4.7004 -4.6455 -4.6446 -4.5680 -4.5662 -4.5440 -4.5438 -4.3289 -4.3288 -4.2253 -4.2248 -4.2164 -4.2164 -2.3236 -2.3203 -2.2883 -2.2870 -2.2598 -2.2556 -2.2230 -2.2220 -2.1059 -2.1055 -2.0884 -2.0840 4.7129 4.7129 7.1143 7.1145 8.3664 8.3665 8.6452 8.6456 8.7322 8.7325 9.0176 9.0176 9.3674 9.3675 9.6149 9.6153 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5146 ( 8486 PWs) bands (ev): -26.0776 -26.0776 -26.0776 -26.0776 -26.0046 -26.0046 -26.0046 -26.0046 -25.9826 -25.9826 -25.9826 -25.9826 -22.2464 -22.2464 -22.2464 -22.2464 -20.7385 -20.7385 -20.7385 -20.7385 -10.8635 -10.8635 -10.8634 -10.8634 -10.8315 -10.8315 -10.8312 -10.8312 -10.6015 -10.6015 -10.6009 -10.6009 -8.8267 -8.8267 -8.8265 -8.8265 -8.7423 -8.7423 -8.7422 -8.7422 -8.5050 -8.5050 -8.5048 -8.5048 -5.0146 -5.0146 -5.0141 -5.0141 -4.8100 -4.8100 -4.8062 -4.8062 -4.6712 -4.6712 -4.6702 -4.6702 -4.6383 -4.6383 -4.6338 -4.6338 -4.5224 -4.5224 -4.5206 -4.5206 -4.2252 -4.2252 -4.2248 -4.2248 -2.3004 -2.3004 -2.2958 -2.2958 -2.2573 -2.2573 -2.2564 -2.2564 -2.0966 -2.0966 -2.0932 -2.0932 5.7469 5.7469 5.7470 5.7470 8.6420 8.6420 8.6420 8.6420 9.0352 9.0352 9.0352 9.0352 9.2970 9.2970 9.2976 9.2976 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 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0396 ( 8449 PWs) bands (ev): -26.1125 -26.1125 -26.0410 -26.0410 -26.0177 -26.0177 -25.9907 -25.9907 -25.9840 -25.9840 -25.9837 -25.9837 -22.2496 -22.2496 -22.2404 -22.2404 -20.7493 -20.7493 -20.7299 -20.7299 -10.8896 -10.8895 -10.8799 -10.8799 -10.8225 -10.8223 -10.8106 -10.8104 -10.6020 -10.6019 -10.5988 -10.5982 -8.8248 -8.8247 -8.8035 -8.8032 -8.7317 -8.7315 -8.7031 -8.7031 -8.5879 -8.5874 -8.4838 -8.4837 -5.0208 -5.0203 -5.0130 -5.0130 -4.8836 -4.8778 -4.8214 -4.8162 -4.7806 -4.7785 -4.7037 -4.7004 -4.6455 -4.6446 -4.5680 -4.5662 -4.5440 -4.5438 -4.3289 -4.3288 -4.2253 -4.2248 -4.2164 -4.2164 -2.3236 -2.3203 -2.2883 -2.2870 -2.2598 -2.2556 -2.2230 -2.2220 -2.1059 -2.1055 -2.0884 -2.0840 4.7129 4.7129 7.1143 7.1145 8.3664 8.3665 8.6452 8.6456 8.7322 8.7325 9.0176 9.0176 9.3674 9.3675 9.6149 9.6153 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 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2177 ( 8446 PWs) bands (ev): -26.1058 -26.1057 -26.0284 -26.0284 -26.0272 -26.0272 -25.9978 -25.9978 -25.9888 -25.9888 -25.9812 -25.9812 -22.2529 -22.2529 -22.2406 -22.2406 -20.7442 -20.7442 -20.7322 -20.7322 -10.8875 -10.8875 -10.8758 -10.8758 -10.8294 -10.8291 -10.8066 -10.8066 -10.6114 -10.6113 -10.5860 -10.5857 -8.8540 -8.8538 -8.7828 -8.7828 -8.7269 -8.7268 -8.6981 -8.6979 -8.6089 -8.6084 -8.4720 -8.4719 -5.0093 -5.0069 -4.9789 -4.9778 -4.8625 -4.8581 -4.8198 -4.8146 -4.7583 -4.7582 -4.6876 -4.6823 -4.6445 -4.6426 -4.5853 -4.5814 -4.5400 -4.5389 -4.3445 -4.3439 -4.3106 -4.3103 -4.2228 -4.2214 -2.3371 -2.3345 -2.2791 -2.2700 -2.2653 -2.2622 -2.2128 -2.2072 -2.1288 -2.1255 -2.0787 -2.0785 4.9787 4.9787 7.4727 7.4727 7.5420 7.5422 8.4315 8.4317 8.4499 8.4499 8.9768 8.9770 9.6151 9.6179 9.7759 9.7759 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 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.5543 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 -10.8418 -10.8176 -10.8167 -10.6146 -10.6143 -10.5826 -10.5823 -8.8644 -8.8642 -8.8043 -8.8041 -8.7594 -8.7590 -8.7312 -8.7310 -8.5270 -8.5266 -8.4690 -8.4687 -5.0111 -5.0093 -4.9546 -4.9531 -4.8419 -4.8396 -4.7828 -4.7801 -4.6767 -4.6729 -4.6620 -4.6571 -4.6379 -4.6306 -4.6226 -4.6106 -4.5410 -4.5365 -4.5034 -4.4996 -4.3260 -4.3251 -4.2262 -4.2254 -2.3316 -2.3269 -2.3044 -2.2981 -2.2469 -2.2394 -2.2323 -2.2216 -2.1447 -2.1396 -2.0619 -2.0600 5.8854 5.8855 6.2026 6.2028 7.6707 7.6708 8.2310 8.2314 8.6214 8.6215 9.0516 9.0517 9.3695 9.3705 9.7572 9.7576 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 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2970 ( 8450 PWs) bands (ev): -26.0936 -26.0936 -26.0527 -26.0527 -26.0225 -26.0225 -25.9936 -25.9936 -25.9882 -25.9882 -25.9788 -25.9788 -22.2470 -22.2470 -22.2458 -22.2458 -20.7461 -20.7461 -20.7309 -20.7309 -10.8773 -10.8764 -10.8579 -10.8572 -10.8322 -10.8312 -10.8262 -10.8236 -10.6100 -10.6094 -10.5905 -10.5902 -8.8398 -8.8397 -8.7980 -8.7976 -8.7854 -8.7849 -8.7199 -8.7197 -8.5456 -8.5453 -8.4583 -8.4580 -5.0193 -5.0173 -4.9380 -4.9370 -4.8950 -4.8909 -4.8158 -4.8141 -4.7707 -4.7699 -4.6710 -4.6696 -4.6632 -4.6577 -4.5747 -4.5722 -4.5330 -4.5310 -4.3488 -4.3477 -4.3115 -4.3106 -4.2239 -4.2235 -2.3231 -2.3199 -2.2988 -2.2923 -2.2643 -2.2559 -2.2334 -2.2233 -2.1306 -2.1293 -2.0629 -2.0596 5.1772 5.1773 7.1054 7.1066 7.2432 7.2446 8.8381 8.8387 8.9180 8.9189 8.9867 8.9871 9.2755 9.2773 9.5202 9.5225 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5085 0.0793 ( 8486 PWs) bands (ev): -26.0776 -26.0776 -26.0776 -26.0776 -26.0046 -26.0046 -26.0046 -26.0046 -25.9826 -25.9826 -25.9826 -25.9826 -22.2464 -22.2464 -22.2464 -22.2464 -20.7385 -20.7385 -20.7385 -20.7385 -10.8635 -10.8635 -10.8634 -10.8634 -10.8315 -10.8315 -10.8312 -10.8312 -10.6015 -10.6015 -10.6009 -10.6009 -8.8267 -8.8267 -8.8265 -8.8265 -8.7423 -8.7423 -8.7422 -8.7422 -8.5050 -8.5050 -8.5048 -8.5048 -5.0146 -5.0146 -5.0141 -5.0141 -4.8100 -4.8100 -4.8062 -4.8062 -4.6712 -4.6712 -4.6702 -4.6702 -4.6383 -4.6383 -4.6338 -4.6338 -4.5224 -4.5224 -4.5206 -4.5206 -4.2252 -4.2252 -4.2248 -4.2248 -2.3004 -2.3004 -2.2958 -2.2958 -2.2573 -2.2573 -2.2564 -2.2564 -2.0966 -2.0966 -2.0932 -2.0932 5.7469 5.7469 5.7470 5.7470 8.6420 8.6420 8.6420 8.6420 9.0352 9.0352 9.0352 9.0352 9.2970 9.2970 9.2976 9.2976 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5085 0.3366 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 -10.8418 -10.8176 -10.8167 -10.6146 -10.6143 -10.5826 -10.5823 -8.8644 -8.8642 -8.8043 -8.8041 -8.7594 -8.7590 -8.7312 -8.7310 -8.5270 -8.5266 -8.4690 -8.4687 -5.0111 -5.0093 -4.9546 -4.9531 -4.8419 -4.8396 -4.7828 -4.7801 -4.6767 -4.6729 -4.6620 -4.6571 -4.6379 -4.6306 -4.6226 -4.6106 -4.5410 -4.5365 -4.5034 -4.4996 -4.3260 -4.3251 -4.2262 -4.2254 -2.3316 -2.3269 -2.3044 -2.2981 -2.2469 -2.2394 -2.2323 -2.2216 -2.1447 -2.1396 -2.0619 -2.0600 5.8854 5.8855 6.2026 6.2028 7.6707 7.6708 8.2310 8.2314 8.6214 8.6215 9.0516 9.0517 9.3695 9.3705 9.7572 9.7576 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5085-0.4354 ( 8450 PWs) bands (ev): -26.0744 -26.0744 -26.0319 -26.0319 -26.0305 -26.0305 -26.0233 -26.0233 -25.9903 -25.9903 -25.9782 -25.9782 -22.2556 -22.2556 -22.2441 -22.2441 -20.7376 -20.7376 -20.7338 -20.7338 -10.8717 -10.8717 -10.8549 -10.8549 -10.8505 -10.8505 -10.8082 -10.8082 -10.6183 -10.6183 -10.5731 -10.5731 -8.9035 -8.9035 -8.8008 -8.8008 -8.7647 -8.7647 -8.6536 -8.6536 -8.6110 -8.6110 -8.4279 -8.4279 -5.0018 -5.0018 -4.9215 -4.9215 -4.8492 -4.8492 -4.7087 -4.7087 -4.6899 -4.6899 -4.6342 -4.6342 -4.6092 -4.6092 -4.5883 -4.5883 -4.5595 -4.5595 -4.4985 -4.4985 -4.4849 -4.4849 -4.2288 -4.2288 -2.3414 -2.3414 -2.3103 -2.3103 -2.2324 -2.2324 -2.2025 -2.2025 -2.1714 -2.1714 -2.0496 -2.0496 6.5192 6.5192 6.6670 6.6670 7.0554 7.0554 7.1738 7.1738 8.5500 8.5500 9.0547 9.0547 9.2689 9.2689 9.9811 9.9811 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0463-0.0396 ( 8449 PWs) bands (ev): -26.1125 -26.1125 -26.0410 -26.0410 -26.0177 -26.0177 -25.9907 -25.9907 -25.9840 -25.9840 -25.9837 -25.9837 -22.2496 -22.2496 -22.2404 -22.2404 -20.7493 -20.7493 -20.7299 -20.7299 -10.8896 -10.8895 -10.8799 -10.8799 -10.8225 -10.8223 -10.8106 -10.8104 -10.6020 -10.6019 -10.5988 -10.5982 -8.8248 -8.8247 -8.8035 -8.8032 -8.7317 -8.7315 -8.7031 -8.7031 -8.5879 -8.5874 -8.4838 -8.4837 -5.0208 -5.0203 -5.0130 -5.0130 -4.8836 -4.8778 -4.8214 -4.8162 -4.7806 -4.7785 -4.7037 -4.7004 -4.6455 -4.6446 -4.5680 -4.5662 -4.5440 -4.5438 -4.3289 -4.3288 -4.2253 -4.2248 -4.2164 -4.2164 -2.3236 -2.3203 -2.2883 -2.2870 -2.2598 -2.2556 -2.2230 -2.2220 -2.1059 -2.1055 -2.0884 -2.0840 4.7129 4.7129 7.1143 7.1145 8.3664 8.3665 8.6452 8.6456 8.7322 8.7325 9.0176 9.0176 9.3674 9.3675 9.6149 9.6153 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0463 0.2177 ( 8446 PWs) bands (ev): -26.1058 -26.1057 -26.0284 -26.0284 -26.0272 -26.0272 -25.9978 -25.9978 -25.9888 -25.9888 -25.9811 -25.9811 -22.2529 -22.2529 -22.2406 -22.2406 -20.7442 -20.7442 -20.7322 -20.7322 -10.8875 -10.8875 -10.8758 -10.8758 -10.8294 -10.8291 -10.8066 -10.8066 -10.6114 -10.6113 -10.5860 -10.5857 -8.8540 -8.8538 -8.7828 -8.7828 -8.7269 -8.7268 -8.6981 -8.6979 -8.6089 -8.6084 -8.4720 -8.4719 -5.0093 -5.0068 -4.9789 -4.9778 -4.8625 -4.8581 -4.8198 -4.8146 -4.7583 -4.7582 -4.6876 -4.6823 -4.6445 -4.6426 -4.5853 -4.5814 -4.5400 -4.5389 -4.3445 -4.3439 -4.3106 -4.3103 -4.2228 -4.2214 -2.3371 -2.3345 -2.2791 -2.2700 -2.2653 -2.2622 -2.2128 -2.2072 -2.1288 -2.1255 -2.0787 -2.0785 4.9787 4.9787 7.4727 7.4727 7.5420 7.5422 8.4315 8.4317 8.4499 8.4499 8.9768 8.9770 9.6151 9.6179 9.7759 9.7759 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0463-0.5543 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 -10.8418 -10.8176 -10.8167 -10.6146 -10.6143 -10.5826 -10.5823 -8.8644 -8.8642 -8.8043 -8.8041 -8.7594 -8.7590 -8.7312 -8.7310 -8.5270 -8.5266 -8.4690 -8.4687 -5.0111 -5.0093 -4.9546 -4.9531 -4.8420 -4.8396 -4.7828 -4.7801 -4.6767 -4.6729 -4.6620 -4.6571 -4.6379 -4.6306 -4.6226 -4.6106 -4.5410 -4.5365 -4.5034 -4.4996 -4.3260 -4.3251 -4.2262 -4.2254 -2.3316 -2.3269 -2.3044 -2.2981 -2.2469 -2.2394 -2.2323 -2.2216 -2.1447 -2.1396 -2.0619 -2.0600 5.8854 5.8855 6.2026 6.2028 7.6707 7.6708 8.2310 8.2314 8.6214 8.6215 9.0516 9.0517 9.3695 9.3705 9.7572 9.7576 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0463-0.2970 ( 8450 PWs) bands (ev): -26.0936 -26.0936 -26.0527 -26.0527 -26.0225 -26.0225 -25.9936 -25.9936 -25.9882 -25.9882 -25.9788 -25.9788 -22.2470 -22.2470 -22.2458 -22.2458 -20.7461 -20.7461 -20.7309 -20.7309 -10.8773 -10.8764 -10.8579 -10.8572 -10.8322 -10.8312 -10.8262 -10.8236 -10.6100 -10.6094 -10.5905 -10.5902 -8.8398 -8.8397 -8.7980 -8.7976 -8.7854 -8.7849 -8.7199 -8.7197 -8.5456 -8.5453 -8.4583 -8.4580 -5.0193 -5.0173 -4.9380 -4.9370 -4.8950 -4.8909 -4.8158 -4.8141 -4.7707 -4.7699 -4.6710 -4.6696 -4.6632 -4.6577 -4.5747 -4.5722 -4.5330 -4.5310 -4.3488 -4.3477 -4.3115 -4.3106 -4.2239 -4.2235 -2.3231 -2.3199 -2.2988 -2.2923 -2.2643 -2.2559 -2.2334 -2.2233 -2.1306 -2.1293 -2.0629 -2.0596 5.1772 5.1773 7.1054 7.1066 7.2432 7.2446 8.8381 8.8387 8.9180 8.9189 8.9867 8.9871 9.2755 9.2773 9.5202 9.5225 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 0.0000 0.0000 0.0000 0.0000 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 0.2080-0.0793 ( 8446 PWs) bands (ev): -26.1058 -26.1057 -26.0284 -26.0284 -26.0272 -26.0272 -25.9978 -25.9978 -25.9888 -25.9888 -25.9811 -25.9811 -22.2529 -22.2529 -22.2406 -22.2406 -20.7442 -20.7442 -20.7322 -20.7322 -10.8875 -10.8875 -10.8758 -10.8758 -10.8294 -10.8291 -10.8066 -10.8066 -10.6114 -10.6113 -10.5860 -10.5857 -8.8540 -8.8538 -8.7828 -8.7828 -8.7269 -8.7268 -8.6981 -8.6979 -8.6089 -8.6084 -8.4720 -8.4719 -5.0093 -5.0069 -4.9789 -4.9778 -4.8625 -4.8581 -4.8198 -4.8146 -4.7583 -4.7582 -4.6876 -4.6823 -4.6445 -4.6426 -4.5853 -4.5814 -4.5400 -4.5389 -4.3445 -4.3439 -4.3106 -4.3103 -4.2228 -4.2214 -2.3371 -2.3345 -2.2791 -2.2700 -2.2653 -2.2622 -2.2128 -2.2072 -2.1288 -2.1255 -2.0787 -2.0785 4.9787 4.9787 7.4727 7.4727 7.5420 7.5422 8.4315 8.4317 8.4499 8.4499 8.9768 8.9770 9.6151 9.6179 9.7759 9.7759 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 0.0000 0.0000 0.0000 0.0000 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 0.2080 0.1781 ( 8456 PWs) bands (ev): -26.1043 -26.1043 -26.0185 -26.0185 -26.0185 -26.0185 -26.0061 -26.0061 -25.9907 -25.9907 -25.9907 -25.9907 -22.2570 -22.2570 -22.2407 -22.2407 -20.7397 -20.7397 -20.7332 -20.7332 -10.8878 -10.8878 -10.8799 -10.8799 -10.8221 -10.8221 -10.8131 -10.8130 -10.6225 -10.6225 -10.5722 -10.5722 -8.7965 -8.7965 -8.7956 -8.7954 -8.7064 -8.7064 -8.7052 -8.7051 -8.5979 -8.5979 -8.5453 -8.5453 -4.9564 -4.9564 -4.9525 -4.9491 -4.8591 -4.8591 -4.7959 -4.7959 -4.7162 -4.7161 -4.7161 -4.7136 -4.6486 -4.6486 -4.5670 -4.5669 -4.5669 -4.5656 -4.3609 -4.3609 -4.3103 -4.3081 -4.3081 -4.3076 -2.3186 -2.3186 -2.2829 -2.2825 -2.2545 -2.2545 -2.2164 -2.2164 -2.1711 -2.1711 -2.0477 -2.0477 5.1234 5.1234 7.6441 7.6441 7.6451 7.6451 8.0823 8.0823 8.6735 8.6736 8.6736 8.6737 9.1666 9.1666 9.7150 9.7157 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 0.0000 0.0000 0.0000 0.0000 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 0.2080-0.5939 ( 8485 PWs) bands (ev): -26.0811 -26.0811 -26.0473 -26.0473 -26.0111 -26.0110 -26.0040 -26.0040 -26.0008 -26.0008 -25.9845 -25.9845 -22.2558 -22.2558 -22.2447 -22.2447 -20.7369 -20.7369 -20.7338 -20.7338 -10.8718 -10.8716 -10.8589 -10.8588 -10.8422 -10.8421 -10.8185 -10.8183 -10.6205 -10.6203 -10.5746 -10.5743 -8.8380 -8.8378 -8.7925 -8.7925 -8.7691 -8.7688 -8.6871 -8.6871 -8.5422 -8.5418 -8.5303 -8.5302 -4.9494 -4.9480 -4.9307 -4.9297 -4.8305 -4.8292 -4.7425 -4.7417 -4.6976 -4.6974 -4.6664 -4.6646 -4.6535 -4.6424 -4.6270 -4.6086 -4.5531 -4.5447 -4.4930 -4.4914 -4.3281 -4.3278 -4.3177 -4.3162 -2.3239 -2.3221 -2.2855 -2.2838 -2.2564 -2.2508 -2.2331 -2.2238 -2.1694 -2.1634 -2.0486 -2.0473 5.9142 5.9143 6.5319 6.5322 8.0266 8.0266 8.1362 8.1362 8.3266 8.3266 8.4565 8.4577 8.8423 8.8430 9.5198 9.5201 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 0.0000 0.0000 0.0000 0.0000 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 0.2080-0.3366 ( 8461 PWs) bands (ev): -26.0830 -26.0830 -26.0508 -26.0508 -26.0248 -26.0248 -26.0029 -26.0029 -25.9866 -25.9866 -25.9810 -25.9810 -22.2487 -22.2487 -22.2476 -22.2476 -20.7423 -20.7423 -20.7318 -20.7318 -10.8732 -10.8730 -10.8504 -10.8503 -10.8419 -10.8416 -10.8223 -10.8223 -10.6058 -10.6053 -10.5918 -10.5916 -8.8673 -8.8671 -8.8085 -8.8085 -8.7780 -8.7780 -8.6779 -8.6779 -8.5730 -8.5730 -8.4494 -8.4492 -4.9680 -4.9673 -4.9405 -4.9390 -4.8844 -4.8835 -4.8048 -4.8035 -4.7375 -4.7368 -4.6851 -4.6835 -4.6428 -4.6352 -4.5851 -4.5795 -4.5468 -4.5465 -4.3406 -4.3402 -4.3286 -4.3282 -4.3091 -4.3090 -2.3311 -2.3289 -2.3045 -2.2974 -2.2508 -2.2429 -2.2251 -2.2170 -2.1271 -2.1255 -2.0796 -2.0768 5.5143 5.5144 7.1048 7.1049 7.6140 7.6140 7.7315 7.7317 8.3211 8.3213 8.9033 8.9035 9.7005 9.7008 9.7504 9.7508 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5548 0.0396 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 -10.8418 -10.8176 -10.8167 -10.6146 -10.6143 -10.5826 -10.5823 -8.8644 -8.8642 -8.8043 -8.8041 -8.7594 -8.7590 -8.7312 -8.7310 -8.5270 -8.5266 -8.4690 -8.4687 -5.0111 -5.0093 -4.9546 -4.9531 -4.8419 -4.8396 -4.7828 -4.7801 -4.6767 -4.6729 -4.6620 -4.6571 -4.6379 -4.6306 -4.6226 -4.6106 -4.5410 -4.5365 -4.5034 -4.4996 -4.3260 -4.3251 -4.2262 -4.2254 -2.3316 -2.3269 -2.3044 -2.2981 -2.2469 -2.2394 -2.2323 -2.2216 -2.1447 -2.1396 -2.0619 -2.0600 5.8854 5.8855 6.2026 6.2028 7.6707 7.6708 8.2310 8.2314 8.6214 8.6215 9.0516 9.0517 9.3695 9.3705 9.7572 9.7576 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5548 0.2970 ( 8485 PWs) bands (ev): -26.0811 -26.0811 -26.0473 -26.0473 -26.0110 -26.0110 -26.0040 -26.0040 -26.0008 -26.0008 -25.9845 -25.9845 -22.2558 -22.2558 -22.2447 -22.2447 -20.7369 -20.7369 -20.7338 -20.7338 -10.8718 -10.8716 -10.8589 -10.8588 -10.8422 -10.8421 -10.8185 -10.8183 -10.6205 -10.6203 -10.5746 -10.5743 -8.8380 -8.8378 -8.7925 -8.7925 -8.7691 -8.7688 -8.6871 -8.6871 -8.5422 -8.5418 -8.5303 -8.5302 -4.9494 -4.9480 -4.9307 -4.9297 -4.8305 -4.8292 -4.7425 -4.7417 -4.6976 -4.6974 -4.6664 -4.6646 -4.6535 -4.6424 -4.6270 -4.6086 -4.5531 -4.5447 -4.4930 -4.4914 -4.3281 -4.3278 -4.3177 -4.3162 -2.3239 -2.3221 -2.2855 -2.2838 -2.2564 -2.2508 -2.2331 -2.2238 -2.1694 -2.1634 -2.0486 -2.0473 5.9142 5.9143 6.5319 6.5322 8.0266 8.0266 8.1362 8.1362 8.3266 8.3266 8.4565 8.4577 8.8423 8.8430 9.5198 9.5201 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5548-0.4750 ( 8470 PWs) bands (ev): -26.0686 -26.0686 -26.0367 -26.0367 -26.0246 -26.0246 -26.0171 -26.0171 -25.9953 -25.9953 -25.9860 -25.9860 -22.2560 -22.2560 -22.2480 -22.2480 -20.7352 -20.7352 -20.7327 -20.7327 -10.8669 -10.8669 -10.8509 -10.8509 -10.8495 -10.8494 -10.8208 -10.8207 -10.6121 -10.6121 -10.5797 -10.5797 -8.8582 -8.8581 -8.7831 -8.7830 -8.7613 -8.7612 -8.6851 -8.6849 -8.5822 -8.5818 -8.4966 -8.4965 -4.9253 -4.9228 -4.8774 -4.8761 -4.8246 -4.8215 -4.7508 -4.7494 -4.6768 -4.6739 -4.6622 -4.6593 -4.6400 -4.6359 -4.5734 -4.5730 -4.5566 -4.5554 -4.4958 -4.4933 -4.4826 -4.4815 -4.3223 -4.3201 -2.3233 -2.3224 -2.2991 -2.2982 -2.2394 -2.2393 -2.2188 -2.2183 -2.1591 -2.1589 -2.0712 -2.0710 6.5163 6.5165 7.1379 7.1382 7.3067 7.3072 7.3281 7.3281 7.8754 7.8759 8.5430 8.5431 8.9943 8.9944 9.3755 9.3757 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5548-0.2177 ( 8478 PWs) bands (ev): -26.0607 -26.0607 -26.0607 -26.0607 -26.0194 -26.0194 -26.0194 -26.0194 -25.9843 -25.9843 -25.9843 -25.9843 -22.2499 -22.2499 -22.2499 -22.2499 -20.7357 -20.7357 -20.7357 -20.7357 -10.8620 -10.8620 -10.8607 -10.8607 -10.8315 -10.8315 -10.8302 -10.8302 -10.5972 -10.5972 -10.5968 -10.5968 -8.8496 -8.8496 -8.8490 -8.8490 -8.7371 -8.7370 -8.7368 -8.7368 -8.4947 -8.4947 -8.4944 -8.4944 -4.9459 -4.9459 -4.9432 -4.9432 -4.8215 -4.8215 -4.8153 -4.8153 -4.6722 -4.6722 -4.6608 -4.6608 -4.6142 -4.6142 -4.6036 -4.6036 -4.5309 -4.5309 -4.5184 -4.5184 -4.3262 -4.3262 -4.3204 -4.3204 -2.3233 -2.3233 -2.3186 -2.3186 -2.2283 -2.2283 -2.2210 -2.2210 -2.1119 -2.1119 -2.1062 -2.1062 6.4179 6.4179 6.4181 6.4181 7.5420 7.5420 7.5425 7.5425 8.3824 8.3824 8.3827 8.3827 9.6494 9.6494 9.6508 9.6508 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3005 0.0000 ( 8450 PWs) bands (ev): -26.0936 -26.0936 -26.0527 -26.0527 -26.0225 -26.0225 -25.9936 -25.9936 -25.9882 -25.9882 -25.9788 -25.9788 -22.2470 -22.2470 -22.2458 -22.2458 -20.7461 -20.7461 -20.7309 -20.7309 -10.8773 -10.8764 -10.8579 -10.8572 -10.8322 -10.8312 -10.8262 -10.8236 -10.6100 -10.6094 -10.5905 -10.5902 -8.8398 -8.8397 -8.7980 -8.7976 -8.7854 -8.7849 -8.7199 -8.7197 -8.5456 -8.5453 -8.4583 -8.4580 -5.0193 -5.0173 -4.9380 -4.9370 -4.8950 -4.8909 -4.8158 -4.8141 -4.7707 -4.7699 -4.6710 -4.6696 -4.6632 -4.6577 -4.5747 -4.5722 -4.5330 -4.5310 -4.3488 -4.3477 -4.3115 -4.3106 -4.2239 -4.2235 -2.3231 -2.3199 -2.2988 -2.2923 -2.2643 -2.2559 -2.2334 -2.2233 -2.1306 -2.1293 -2.0629 -2.0596 5.1772 5.1773 7.1054 7.1066 7.2432 7.2446 8.8381 8.8387 8.9180 8.9189 8.9867 8.9871 9.2755 9.2773 9.5202 9.5225 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3005 0.2573 ( 8461 PWs) bands (ev): -26.0830 -26.0830 -26.0508 -26.0508 -26.0248 -26.0248 -26.0029 -26.0029 -25.9866 -25.9866 -25.9810 -25.9810 -22.2487 -22.2487 -22.2476 -22.2476 -20.7423 -20.7423 -20.7318 -20.7318 -10.8732 -10.8730 -10.8504 -10.8503 -10.8419 -10.8416 -10.8223 -10.8223 -10.6058 -10.6053 -10.5918 -10.5916 -8.8673 -8.8671 -8.8085 -8.8085 -8.7780 -8.7780 -8.6779 -8.6779 -8.5730 -8.5730 -8.4494 -8.4492 -4.9680 -4.9673 -4.9405 -4.9390 -4.8844 -4.8835 -4.8048 -4.8035 -4.7375 -4.7368 -4.6851 -4.6835 -4.6428 -4.6352 -4.5851 -4.5795 -4.5468 -4.5465 -4.3406 -4.3402 -4.3286 -4.3282 -4.3091 -4.3090 -2.3311 -2.3289 -2.3045 -2.2974 -2.2508 -2.2429 -2.2251 -2.2170 -2.1271 -2.1255 -2.0796 -2.0768 5.5143 5.5144 7.1048 7.1049 7.6140 7.6140 7.7315 7.7317 8.3211 8.3213 8.9033 8.9035 9.7005 9.7008 9.7504 9.7508 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3005-0.5146 ( 8478 PWs) bands (ev): -26.0607 -26.0607 -26.0607 -26.0607 -26.0194 -26.0194 -26.0194 -26.0194 -25.9843 -25.9843 -25.9843 -25.9843 -22.2499 -22.2499 -22.2499 -22.2499 -20.7357 -20.7357 -20.7357 -20.7357 -10.8620 -10.8620 -10.8607 -10.8607 -10.8315 -10.8315 -10.8302 -10.8302 -10.5972 -10.5972 -10.5968 -10.5968 -8.8496 -8.8496 -8.8490 -8.8490 -8.7371 -8.7370 -8.7368 -8.7368 -8.4947 -8.4947 -8.4944 -8.4944 -4.9459 -4.9459 -4.9432 -4.9432 -4.8215 -4.8215 -4.8153 -4.8153 -4.6722 -4.6722 -4.6608 -4.6608 -4.6142 -4.6142 -4.6036 -4.6036 -4.5309 -4.5309 -4.5184 -4.5184 -4.3262 -4.3262 -4.3204 -4.3204 -2.3233 -2.3233 -2.3186 -2.3186 -2.2283 -2.2283 -2.2210 -2.2210 -2.1119 -2.1119 -2.1062 -2.1062 6.4179 6.4179 6.4181 6.4181 7.5420 7.5420 7.5425 7.5425 8.3824 8.3824 8.3827 8.3827 9.6494 9.6494 9.6508 9.6508 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3005-0.2573 ( 8461 PWs) bands (ev): -26.0830 -26.0830 -26.0508 -26.0508 -26.0248 -26.0248 -26.0029 -26.0029 -25.9866 -25.9866 -25.9810 -25.9810 -22.2487 -22.2487 -22.2476 -22.2476 -20.7423 -20.7423 -20.7318 -20.7318 -10.8732 -10.8730 -10.8504 -10.8503 -10.8419 -10.8416 -10.8223 -10.8223 -10.6058 -10.6053 -10.5918 -10.5916 -8.8673 -8.8671 -8.8085 -8.8085 -8.7780 -8.7779 -8.6779 -8.6779 -8.5730 -8.5730 -8.4494 -8.4492 -4.9680 -4.9673 -4.9405 -4.9390 -4.8844 -4.8835 -4.8048 -4.8035 -4.7375 -4.7368 -4.6851 -4.6835 -4.6428 -4.6352 -4.5851 -4.5795 -4.5468 -4.5465 -4.3406 -4.3402 -4.3286 -4.3282 -4.3091 -4.3090 -2.3311 -2.3289 -2.3045 -2.2974 -2.2508 -2.2429 -2.2251 -2.2170 -2.1271 -2.1255 -2.0796 -2.0768 5.5143 5.5144 7.1048 7.1049 7.6140 7.6140 7.7315 7.7317 8.3211 8.3213 8.9033 8.9035 9.7005 9.7008 9.7504 9.7508 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 0.0000 0.0000 0.0000 0.0000 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 0.0926 0.0793 ( 8486 PWs) bands (ev): -26.0776 -26.0776 -26.0776 -26.0776 -26.0046 -26.0046 -26.0046 -26.0046 -25.9826 -25.9826 -25.9826 -25.9826 -22.2464 -22.2464 -22.2464 -22.2464 -20.7385 -20.7385 -20.7385 -20.7385 -10.8635 -10.8635 -10.8634 -10.8634 -10.8315 -10.8315 -10.8312 -10.8312 -10.6015 -10.6015 -10.6009 -10.6009 -8.8267 -8.8267 -8.8265 -8.8265 -8.7423 -8.7423 -8.7422 -8.7422 -8.5050 -8.5050 -8.5048 -8.5048 -5.0146 -5.0146 -5.0141 -5.0141 -4.8100 -4.8100 -4.8062 -4.8062 -4.6712 -4.6712 -4.6702 -4.6702 -4.6383 -4.6383 -4.6338 -4.6338 -4.5224 -4.5224 -4.5206 -4.5206 -4.2252 -4.2252 -4.2248 -4.2248 -2.3004 -2.3004 -2.2958 -2.2958 -2.2573 -2.2573 -2.2564 -2.2564 -2.0966 -2.0966 -2.0932 -2.0932 5.7469 5.7469 5.7470 5.7470 8.6420 8.6420 8.6420 8.6420 9.0352 9.0352 9.0352 9.0352 9.2970 9.2970 9.2976 9.2976 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 0.0000 0.0000 0.0000 0.0000 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 0.0926 0.3366 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 -10.8418 -10.8176 -10.8167 -10.6146 -10.6143 -10.5826 -10.5823 -8.8644 -8.8642 -8.8043 -8.8041 -8.7594 -8.7590 -8.7312 -8.7310 -8.5270 -8.5266 -8.4690 -8.4687 -5.0111 -5.0093 -4.9546 -4.9531 -4.8420 -4.8396 -4.7828 -4.7801 -4.6767 -4.6729 -4.6620 -4.6571 -4.6379 -4.6306 -4.6226 -4.6106 -4.5410 -4.5365 -4.5034 -4.4996 -4.3260 -4.3251 -4.2262 -4.2254 -2.3316 -2.3269 -2.3044 -2.2981 -2.2469 -2.2394 -2.2323 -2.2216 -2.1447 -2.1396 -2.0619 -2.0600 5.8854 5.8855 6.2026 6.2028 7.6707 7.6708 8.2310 8.2314 8.6214 8.6215 9.0516 9.0517 9.3695 9.3705 9.7572 9.7576 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 0.0000 0.0000 0.0000 0.0000 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 0.0926-0.4354 ( 8450 PWs) bands (ev): -26.0744 -26.0744 -26.0319 -26.0319 -26.0305 -26.0305 -26.0233 -26.0233 -25.9903 -25.9903 -25.9782 -25.9782 -22.2556 -22.2556 -22.2441 -22.2441 -20.7376 -20.7376 -20.7338 -20.7338 -10.8717 -10.8717 -10.8549 -10.8549 -10.8505 -10.8505 -10.8082 -10.8082 -10.6183 -10.6183 -10.5731 -10.5731 -8.9035 -8.9035 -8.8008 -8.8008 -8.7647 -8.7647 -8.6535 -8.6535 -8.6110 -8.6110 -8.4279 -8.4279 -5.0018 -5.0018 -4.9215 -4.9215 -4.8492 -4.8492 -4.7087 -4.7087 -4.6899 -4.6899 -4.6342 -4.6342 -4.6092 -4.6092 -4.5883 -4.5883 -4.5595 -4.5595 -4.4985 -4.4985 -4.4849 -4.4849 -4.2288 -4.2288 -2.3414 -2.3414 -2.3103 -2.3103 -2.2324 -2.2324 -2.2025 -2.2025 -2.1714 -2.1714 -2.0496 -2.0496 6.5192 6.5192 6.6670 6.6670 7.0554 7.0554 7.1738 7.1738 8.5500 8.5500 9.0547 9.0547 9.2689 9.2689 9.9811 9.9811 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 0.0000 0.0000 0.0000 0.0000 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 0.3468 0.0396 ( 8481 PWs) bands (ev): -26.0794 -26.0794 -26.0590 -26.0590 -26.0144 -26.0144 -26.0087 -26.0087 -25.9886 -25.9886 -25.9790 -25.9790 -22.2522 -22.2522 -22.2441 -22.2441 -20.7383 -20.7383 -20.7359 -20.7359 -10.8686 -10.8672 -10.8605 -10.8595 -10.8434 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.3468 0.2970 ( 8485 PWs) bands (ev): -26.0811 -26.0811 -26.0473 -26.0473 -26.0111 -26.0111 -26.0040 -26.0040 -26.0008 -26.0008 -25.9845 -25.9845 -22.2558 -22.2558 -22.2447 -22.2447 -20.7369 -20.7369 -20.7338 -20.7338 -10.8718 -10.8716 -10.8589 -10.8588 -10.8422 -10.8421 -10.8185 -10.8183 -10.6205 -10.6203 -10.5746 -10.5743 -8.8380 -8.8378 -8.7925 -8.7925 -8.7691 -8.7688 -8.6871 -8.6871 -8.5422 -8.5418 -8.5303 -8.5302 -4.9494 -4.9480 -4.9307 -4.9297 -4.8305 -4.8292 -4.7425 -4.7417 -4.6976 -4.6974 -4.6664 -4.6646 -4.6535 -4.6424 -4.6270 -4.6086 -4.5531 -4.5447 -4.4930 -4.4914 -4.3281 -4.3278 -4.3177 -4.3162 -2.3239 -2.3221 -2.2855 -2.2838 -2.2564 -2.2508 -2.2331 -2.2238 -2.1694 -2.1634 -2.0486 -2.0473 5.9142 5.9143 6.5319 6.5322 8.0266 8.0266 8.1362 8.1362 8.3266 8.3266 8.4565 8.4577 8.8423 8.8430 9.5198 9.5201 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 0.0000 0.0000 0.0000 0.0000 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 0.3468-0.4750 ( 8470 PWs) bands (ev): -26.0686 -26.0686 -26.0367 -26.0367 -26.0246 -26.0246 -26.0171 -26.0171 -25.9953 -25.9953 -25.9860 -25.9860 -22.2560 -22.2560 -22.2480 -22.2480 -20.7352 -20.7352 -20.7327 -20.7327 -10.8669 -10.8669 -10.8509 -10.8509 -10.8495 -10.8494 -10.8208 -10.8207 -10.6121 -10.6121 -10.5797 -10.5797 -8.8582 -8.8581 -8.7831 -8.7830 -8.7613 -8.7612 -8.6851 -8.6849 -8.5822 -8.5818 -8.4966 -8.4965 -4.9253 -4.9227 -4.8774 -4.8761 -4.8246 -4.8215 -4.7508 -4.7494 -4.6768 -4.6739 -4.6622 -4.6593 -4.6400 -4.6359 -4.5734 -4.5730 -4.5566 -4.5554 -4.4958 -4.4933 -4.4826 -4.4815 -4.3223 -4.3201 -2.3233 -2.3224 -2.2991 -2.2982 -2.2394 -2.2393 -2.2188 -2.2183 -2.1591 -2.1589 -2.0712 -2.0710 6.5163 6.5165 7.1379 7.1382 7.3067 7.3072 7.3281 7.3281 7.8754 7.8759 8.5430 8.5431 8.9943 8.9944 9.3755 9.3757 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 0.0000 0.0000 0.0000 0.0000 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 0.3468-0.2177 ( 8478 PWs) bands (ev): -26.0607 -26.0607 -26.0607 -26.0607 -26.0194 -26.0194 -26.0194 -26.0194 -25.9843 -25.9843 -25.9843 -25.9843 -22.2499 -22.2499 -22.2499 -22.2499 -20.7357 -20.7357 -20.7357 -20.7357 -10.8620 -10.8620 -10.8607 -10.8607 -10.8315 -10.8315 -10.8302 -10.8302 -10.5972 -10.5972 -10.5968 -10.5968 -8.8496 -8.8496 -8.8490 -8.8490 -8.7371 -8.7371 -8.7368 -8.7368 -8.4947 -8.4947 -8.4944 -8.4944 -4.9459 -4.9459 -4.9432 -4.9432 -4.8215 -4.8215 -4.8153 -4.8153 -4.6722 -4.6722 -4.6608 -4.6608 -4.6142 -4.6142 -4.6036 -4.6036 -4.5309 -4.5309 -4.5184 -4.5184 -4.3262 -4.3262 -4.3204 -4.3204 -2.3233 -2.3233 -2.3186 -2.3186 -2.2283 -2.2283 -2.2210 -2.2210 -2.1119 -2.1119 -2.1062 -2.1062 6.4179 6.4179 6.4181 6.4181 7.5420 7.5420 7.5425 7.5425 8.3824 8.3824 8.3827 8.3827 9.6494 9.6494 9.6508 9.6508 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159 0.1585 ( 8450 PWs) bands (ev): -26.0744 -26.0744 -26.0319 -26.0319 -26.0305 -26.0305 -26.0233 -26.0233 -25.9903 -25.9903 -25.9782 -25.9782 -22.2556 -22.2556 -22.2441 -22.2441 -20.7376 -20.7376 -20.7338 -20.7338 -10.8717 -10.8717 -10.8549 -10.8549 -10.8505 -10.8505 -10.8082 -10.8082 -10.6183 -10.6183 -10.5731 -10.5731 -8.9035 -8.9035 -8.8008 -8.8008 -8.7647 -8.7647 -8.6535 -8.6535 -8.6110 -8.6110 -8.4279 -8.4279 -5.0018 -5.0018 -4.9215 -4.9215 -4.8492 -4.8492 -4.7087 -4.7087 -4.6899 -4.6899 -4.6342 -4.6342 -4.6092 -4.6092 -4.5883 -4.5883 -4.5595 -4.5595 -4.4985 -4.4985 -4.4849 -4.4849 -4.2288 -4.2288 -2.3414 -2.3414 -2.3103 -2.3103 -2.2324 -2.2324 -2.2025 -2.2025 -2.1714 -2.1714 -2.0496 -2.0496 6.5192 6.5192 6.6670 6.6670 7.0554 7.0554 7.1738 7.1738 8.5500 8.5500 9.0547 9.0547 9.2689 9.2689 9.9811 9.9811 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159 0.4159 ( 8470 PWs) bands (ev): -26.0686 -26.0686 -26.0367 -26.0367 -26.0246 -26.0246 -26.0171 -26.0171 -25.9953 -25.9953 -25.9860 -25.9860 -22.2560 -22.2560 -22.2480 -22.2480 -20.7352 -20.7352 -20.7327 -20.7327 -10.8669 -10.8669 -10.8509 -10.8509 -10.8495 -10.8494 -10.8208 -10.8207 -10.6121 -10.6121 -10.5797 -10.5797 -8.8582 -8.8581 -8.7831 -8.7830 -8.7613 -8.7612 -8.6851 -8.6849 -8.5822 -8.5818 -8.4966 -8.4965 -4.9253 -4.9228 -4.8774 -4.8761 -4.8246 -4.8215 -4.7508 -4.7494 -4.6768 -4.6739 -4.6622 -4.6593 -4.6400 -4.6359 -4.5734 -4.5730 -4.5566 -4.5554 -4.4958 -4.4933 -4.4826 -4.4815 -4.3223 -4.3201 -2.3233 -2.3224 -2.2991 -2.2982 -2.2394 -2.2393 -2.2188 -2.2183 -2.1591 -2.1589 -2.0712 -2.0710 6.5163 6.5165 7.1379 7.1382 7.3067 7.3072 7.3281 7.3281 7.8754 7.8759 8.5430 8.5431 8.9943 8.9944 9.3755 9.3757 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4159-0.3561 ( 8520 PWs) bands (ev): -26.0530 -26.0530 -26.0530 -26.0530 -26.0055 -26.0055 -26.0055 -26.0055 -26.0055 -26.0055 -26.0055 -26.0055 -22.2541 -22.2541 -22.2541 -22.2541 -20.7322 -20.7322 -20.7322 -20.7322 -10.8521 -10.8521 -10.8521 -10.8521 -10.8437 -10.8437 -10.8436 -10.8436 -10.5957 -10.5957 -10.5957 -10.5957 -8.7540 -8.7540 -8.7540 -8.7540 -8.7530 -8.7530 -8.7528 -8.7528 -8.5786 -8.5786 -8.5786 -8.5786 -4.7909 -4.7909 -4.7909 -4.7909 -4.7619 -4.7619 -4.7577 -4.7577 -4.7562 -4.7562 -4.7562 -4.7562 -4.6121 -4.6121 -4.6121 -4.6121 -4.4868 -4.4868 -4.4840 -4.4840 -4.4840 -4.4840 -4.4825 -4.4825 -2.2865 -2.2865 -2.2865 -2.2865 -2.2505 -2.2505 -2.2502 -2.2502 -2.1189 -2.1189 -2.1189 -2.1189 6.9795 6.9795 6.9795 6.9795 7.8030 7.8030 7.8030 7.8030 7.8039 7.8039 7.8040 7.8040 8.4266 8.4266 8.4266 8.4266 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 0.0000 0.0000 0.0000 0.0000 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 0.9677 ev ! total energy = -446.63435385 Ry Harris-Foulkes estimate = -446.63435385 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -314.02609813 Ry hartree contribution = 189.19913399 Ry xc contribution = -100.73667644 Ry ewald contribution = -221.07071327 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H7NF4.save init_run : 11.66s CPU 6.14s WALL ( 1 calls) electrons : 248.26s CPU 138.79s WALL ( 1 calls) Called by init_run: wfcinit : 10.58s CPU 5.50s WALL ( 1 calls) potinit : 0.43s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 211.72s CPU 119.65s WALL ( 9 calls) sum_band : 35.56s CPU 18.58s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.19s CPU 0.10s WALL ( 10 calls) newd : 0.51s CPU 0.27s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.32s WALL ( 684 calls) cegterg : 208.36s CPU 117.86s WALL ( 324 calls) Called by sum_band: sum_band:bec : 1.10s CPU 0.60s WALL ( 324 calls) addusdens : 0.33s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 148.02s CPU 79.06s WALL ( 1321 calls) s_psi : 7.71s CPU 4.10s WALL ( 1321 calls) g_psi : 0.33s CPU 0.16s WALL ( 961 calls) cdiaghg : 34.58s CPU 23.53s WALL ( 1285 calls) cegterg:over : 9.22s CPU 5.56s WALL ( 961 calls) cegterg:upda : 7.55s CPU 4.33s WALL ( 961 calls) cegterg:last : 1.83s CPU 1.47s WALL ( 324 calls) cdiaghg:chol : 2.07s CPU 1.38s WALL ( 1285 calls) cdiaghg:inve : 1.51s CPU 0.99s WALL ( 1285 calls) cdiaghg:para : 2.25s CPU 1.69s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 130.34s CPU 69.45s WALL ( 1321 calls) h_psi:vnl : 17.15s CPU 9.31s WALL ( 1321 calls) add_vuspsi : 8.41s CPU 4.51s WALL ( 1321 calls) General routines calbec : 12.24s CPU 6.57s WALL ( 1645 calls) fft : 0.34s CPU 0.18s WALL ( 294 calls) ffts : 0.09s CPU 0.04s WALL ( 76 calls) fftw : 149.50s CPU 79.24s WALL ( 403212 calls) interpolate : 0.17s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 66.37s CPU 35.22s WALL ( 403582 calls) PWSCF : 4m25.80s CPU 2m40.01s WALL This run was terminated on: 0:35:58 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=