Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:43 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 51 14 2579 1111 174 Max 91 52 15 2581 1131 176 Sum 3259 1869 539 92875 40337 6331 bravais-lattice index = 14 lattice parameter (alat) = 11.3205 a.u. unit-cell volume = 955.9800 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 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)= 11.320488 celldm(2)= 1.000000 celldm(3)= 0.689420 celldm(4)= 0.200901 celldm(5)= 0.200901 celldm(6)= 0.126048 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.126048 0.992024 0.000000 ) a(3) = ( 0.138505 0.122020 0.664249 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.127061 -0.185173 ) b(2) = ( 0.000000 1.008040 -0.185173 ) b(3) = ( 0.000000 0.000000 1.505459 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 4 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) Cl 7.00 35.45300 Cl( 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2509098), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5018196), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7527294), wk = 0.0104167 k( 5) = ( 0.0000000 0.2520100 -0.0462932), wk = 0.0208333 k( 6) = ( 0.0000000 0.2520100 0.2046166), wk = 0.0208333 k( 7) = ( 0.0000000 0.2520100 0.4555264), wk = 0.0208333 k( 8) = ( 0.0000000 0.2520100 -0.7990226), wk = 0.0208333 k( 9) = ( 0.0000000 0.2520100 -0.5481128), wk = 0.0208333 k( 10) = ( 0.0000000 0.2520100 -0.2972030), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5040200 0.0925864), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5040200 0.3434962), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5040200 0.5944060), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5040200 -0.6601430), wk = 0.0104167 k( 15) = ( 0.2500000 -0.0317653 -0.0462932), wk = 0.0208333 k( 16) = ( 0.2500000 -0.0317653 0.2046166), wk = 0.0208333 k( 17) = ( 0.2500000 -0.0317653 0.4555264), wk = 0.0208333 k( 18) = ( 0.2500000 -0.0317653 -0.7990226), wk = 0.0208333 k( 19) = ( 0.2500000 -0.0317653 -0.5481128), wk = 0.0208333 k( 20) = ( 0.2500000 -0.0317653 -0.2972030), wk = 0.0208333 k( 21) = ( 0.2500000 0.2202447 -0.0925864), wk = 0.0208333 k( 22) = ( 0.2500000 0.2202447 0.1583234), wk = 0.0208333 k( 23) = ( 0.2500000 0.2202447 0.4092332), wk = 0.0208333 k( 24) = ( 0.2500000 0.2202447 -0.8453158), wk = 0.0208333 k( 25) = ( 0.2500000 0.2202447 -0.5944060), wk = 0.0208333 k( 26) = ( 0.2500000 0.2202447 -0.3434962), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5357852 0.0462932), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5357852 0.2972030), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5357852 0.5481128), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5357852 -0.7064362), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5357852 -0.4555264), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5357852 -0.2046166), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2837753 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2837753 0.2509098), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2837753 0.5018196), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2837753 -0.7527294), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2837753 -0.5018196), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2837753 -0.2509098), wk = 0.0208333 k( 39) = ( -0.5000000 0.0635305 0.0925864), wk = 0.0104167 k( 40) = ( -0.5000000 0.0635305 0.3434962), wk = 0.0208333 k( 41) = ( -0.5000000 0.0635305 0.5944060), wk = 0.0208333 k( 42) = ( -0.5000000 0.0635305 -0.6601430), wk = 0.0104167 k( 43) = ( -0.5000000 0.3155405 0.0462932), wk = 0.0208333 k( 44) = ( -0.5000000 0.3155405 0.2972030), wk = 0.0208333 k( 45) = ( -0.5000000 0.3155405 0.5481128), wk = 0.0208333 k( 46) = ( -0.5000000 0.3155405 -0.7064362), wk = 0.0208333 k( 47) = ( -0.5000000 0.3155405 -0.4555264), wk = 0.0208333 k( 48) = ( -0.5000000 0.3155405 -0.2046166), wk = 0.0208333 k( 49) = ( -0.5000000 -0.4404894 0.1851728), wk = 0.0104167 k( 50) = ( -0.5000000 -0.4404894 0.4360826), wk = 0.0208333 k( 51) = ( -0.5000000 -0.4404894 0.6869924), wk = 0.0208333 k( 52) = ( -0.5000000 -0.4404894 -0.5675566), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 92875 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 40337 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 294, 64) NL pseudopotentials 0.39 Mb ( 147, 174) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2580) G-vector shells 0.02 Mb ( 2456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 294, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.34 Mb ( 174, 2, 64) 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 53.99646, renormalised to 54.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.9 secs total energy = -308.72977387 Ry Harris-Foulkes estimate = -309.31744797 Ry estimated scf accuracy < 0.98452581 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.3 secs total energy = -308.89964690 Ry Harris-Foulkes estimate = -309.22248257 Ry estimated scf accuracy < 0.61320380 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.6 total cpu time spent up to now is 29.6 secs total energy = -309.04157253 Ry Harris-Foulkes estimate = -309.06088908 Ry estimated scf accuracy < 0.04030965 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-05, avg # of iterations = 4.0 total cpu time spent up to now is 38.0 secs total energy = -309.05077656 Ry Harris-Foulkes estimate = -309.05262606 Ry estimated scf accuracy < 0.00426426 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 4.6 total cpu time spent up to now is 46.4 secs total energy = -309.05158901 Ry Harris-Foulkes estimate = -309.05167144 Ry estimated scf accuracy < 0.00015171 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 3.8 total cpu time spent up to now is 55.0 secs total energy = -309.05164173 Ry Harris-Foulkes estimate = -309.05166950 Ry estimated scf accuracy < 0.00005602 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.5 secs total energy = -309.05165549 Ry Harris-Foulkes estimate = -309.05165536 Ry estimated scf accuracy < 0.00000125 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.5 total cpu time spent up to now is 69.0 secs total energy = -309.05165579 Ry Harris-Foulkes estimate = -309.05165582 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.5 total cpu time spent up to now is 76.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5057 PWs) bands (ev): -16.5635 -16.5635 -16.2907 -16.2907 -10.8226 -10.8226 -10.8020 -10.8020 -10.6916 -10.6916 -10.4056 -10.4056 -5.6064 -5.6064 -4.7154 -4.7154 -4.1001 -4.1001 -3.9647 -3.9647 -3.8605 -3.8605 -3.1715 -3.1715 -2.4665 -2.4665 -2.3639 -2.3639 -1.9920 -1.9920 -1.8868 -1.8868 -1.7686 -1.7686 -0.9492 -0.9492 -0.6089 -0.6089 0.1800 0.1800 0.8754 0.8754 0.9547 0.9547 1.3705 1.3705 1.5769 1.5769 1.6165 1.6165 1.8008 1.8008 1.9121 1.9121 6.4743 6.4743 9.2956 9.2956 9.4074 9.4074 9.6532 9.6532 9.7637 9.7637 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 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 0.2509 ( 5025 PWs) bands (ev): -16.5324 -16.5324 -16.2743 -16.2743 -10.8555 -10.8555 -10.8242 -10.8242 -10.6891 -10.6891 -10.4340 -10.4340 -5.5013 -5.5013 -4.7143 -4.7143 -4.1725 -4.1725 -3.9851 -3.9851 -3.9535 -3.9535 -3.2797 -3.2797 -2.3844 -2.3844 -2.3032 -2.3032 -1.9403 -1.9403 -1.8912 -1.8912 -1.7663 -1.7663 -1.4474 -1.4474 -0.1381 -0.1381 0.1148 0.1148 0.9364 0.9364 1.0920 1.0920 1.3105 1.3105 1.3863 1.3863 1.6127 1.6127 1.6316 1.6316 2.0174 2.0174 6.8124 6.8124 9.0725 9.0725 9.2206 9.2206 9.3474 9.3474 10.0137 10.0137 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 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 0.5018 ( 5020 PWs) bands (ev): -16.4681 -16.4681 -16.2410 -16.2410 -10.9242 -10.9242 -10.9230 -10.9230 -10.6551 -10.6551 -10.4648 -10.4648 -5.2663 -5.2663 -4.6514 -4.6514 -4.3500 -4.3500 -4.0871 -4.0871 -4.0482 -4.0482 -3.4061 -3.4061 -2.4440 -2.4440 -2.1837 -2.1837 -2.0117 -2.0117 -1.8744 -1.8744 -1.8074 -1.8074 -1.6664 -1.6664 -0.0607 -0.0607 0.3532 0.3532 0.8446 0.8446 0.9426 0.9426 1.0411 1.0411 1.1642 1.1642 1.7281 1.7281 1.8196 1.8196 2.3463 2.3463 7.4309 7.4309 8.4679 8.4679 8.5521 8.5521 9.3915 9.3915 10.4668 10.4670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7527 ( 5038 PWs) bands (ev): -16.4348 -16.4348 -16.2241 -16.2241 -10.9900 -10.9900 -10.9578 -10.9578 -10.6280 -10.6280 -10.4746 -10.4746 -5.1335 -5.1335 -4.5741 -4.5741 -4.4301 -4.4301 -4.1515 -4.1515 -4.1060 -4.1060 -3.4622 -3.4622 -2.5935 -2.5935 -2.1741 -2.1741 -2.0406 -2.0406 -1.8853 -1.8853 -1.7621 -1.7621 -1.6069 -1.6069 -0.1735 -0.1735 0.3306 0.3306 0.7540 0.7540 0.9245 0.9245 0.9379 0.9379 1.1630 1.1630 1.7757 1.7757 1.9033 1.9033 2.6601 2.6601 7.6437 7.6437 8.0990 8.0990 8.2982 8.2982 9.8452 9.8452 10.4799 10.4801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.0463 ( 5046 PWs) bands (ev): -16.5400 -16.5400 -16.3111 -16.3111 -11.0038 -11.0038 -10.7954 -10.7954 -10.5564 -10.5564 -10.3867 -10.3867 -5.5265 -5.5265 -4.7387 -4.7387 -4.0743 -4.0743 -3.9215 -3.9215 -3.8214 -3.8214 -3.2711 -3.2711 -2.4510 -2.4510 -2.3650 -2.3650 -1.9864 -1.9864 -1.8761 -1.8761 -1.7588 -1.7588 -0.9962 -0.9962 -0.5612 -0.5612 0.0936 0.0936 0.6916 0.6916 1.0345 1.0345 1.4648 1.4648 1.5051 1.5051 1.6625 1.6625 1.7411 1.7411 1.8956 1.8956 6.8510 6.8510 8.8688 8.8688 9.2482 9.2482 9.7171 9.7171 9.8033 9.8033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.2046 ( 5041 PWs) bands (ev): -16.5127 -16.5127 -16.2928 -16.2928 -11.0060 -11.0060 -10.8476 -10.8476 -10.5503 -10.5503 -10.3885 -10.3885 -5.4627 -5.4627 -4.7731 -4.7731 -4.1598 -4.1598 -4.0378 -4.0378 -3.9018 -3.9018 -3.3332 -3.3332 -2.4000 -2.4000 -2.3289 -2.3289 -1.9321 -1.9321 -1.8908 -1.8908 -1.7522 -1.7522 -1.4710 -1.4710 -0.0571 -0.0571 0.1435 0.1435 0.7194 0.7194 1.1688 1.1688 1.3729 1.3729 1.4410 1.4410 1.5511 1.5511 1.8109 1.8109 2.0962 2.0962 6.8673 6.8673 8.8047 8.8047 9.0552 9.0552 9.4479 9.4479 9.8008 9.8009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.4555 ( 5034 PWs) bands (ev): -16.4515 -16.4515 -16.2580 -16.2580 -11.0267 -11.0267 -10.9104 -10.9104 -10.5615 -10.5615 -10.4456 -10.4456 -5.2608 -5.2608 -4.7591 -4.7591 -4.4129 -4.4129 -4.1362 -4.1362 -3.9408 -3.9408 -3.4231 -3.4231 -2.4503 -2.4503 -2.2389 -2.2389 -1.9836 -1.9836 -1.8842 -1.8842 -1.7698 -1.7698 -1.6584 -1.6584 -0.0894 -0.0894 0.4473 0.4473 0.7844 0.7844 0.9993 0.9993 1.1526 1.1526 1.3532 1.3532 1.6468 1.6468 1.8847 1.8847 2.3525 2.3525 7.3865 7.3865 8.4581 8.4581 8.6856 8.6856 9.4500 9.4500 9.6807 9.6807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.7990 ( 5023 PWs) bands (ev): -16.4175 -16.4175 -16.2414 -16.2414 -11.0285 -11.0285 -10.9356 -10.9356 -10.5957 -10.5957 -10.4877 -10.4877 -5.1198 -5.1198 -4.6915 -4.6915 -4.4834 -4.4834 -4.1864 -4.1864 -3.9505 -3.9505 -3.4993 -3.4993 -2.5384 -2.5384 -2.1585 -2.1585 -2.0047 -2.0047 -1.8789 -1.8789 -1.7614 -1.7614 -1.6026 -1.6026 -0.3057 -0.3057 0.4049 0.4049 0.7350 0.7350 0.8680 0.8680 1.0954 1.0954 1.2976 1.2976 1.6822 1.6822 1.9058 1.9058 2.5905 2.5905 7.8773 7.8773 8.3092 8.3092 8.4512 8.4512 9.6506 9.6506 10.0591 10.0591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.5481 ( 5029 PWs) bands (ev): -16.4466 -16.4466 -16.2603 -16.2603 -10.9973 -10.9973 -10.8416 -10.8416 -10.6580 -10.6580 -10.5008 -10.5008 -5.2065 -5.2065 -4.6754 -4.6754 -4.4125 -4.4125 -4.0542 -4.0542 -3.8987 -3.8987 -3.4835 -3.4835 -2.4126 -2.4126 -2.2077 -2.2077 -1.9417 -1.9417 -1.8766 -1.8766 -1.7302 -1.7302 -1.6120 -1.6120 -0.1995 -0.1995 0.2791 0.2791 0.6072 0.6072 0.9132 0.9132 1.0704 1.0704 1.2589 1.2589 1.6192 1.6192 1.8178 1.8178 2.3669 2.3669 7.8931 7.8931 8.5772 8.5772 8.9255 8.9255 9.6519 9.6519 9.9259 9.9259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.2972 ( 5040 PWs) bands (ev): -16.5079 -16.5079 -16.2951 -16.2951 -10.9942 -10.9942 -10.7645 -10.7645 -10.6177 -10.6177 -10.4680 -10.4680 -5.4093 -5.4093 -4.7163 -4.7163 -4.2046 -4.2046 -3.9393 -3.9393 -3.7999 -3.7999 -3.3751 -3.3751 -2.3808 -2.3808 -2.3173 -2.3173 -1.9302 -1.9302 -1.8881 -1.8881 -1.7521 -1.7521 -1.2897 -1.2897 -0.2395 -0.2395 0.0279 0.0279 0.6499 0.6499 1.0460 1.0460 1.2108 1.2108 1.3421 1.3421 1.6241 1.6241 1.7783 1.7783 1.9439 1.9439 7.3804 7.3804 8.9299 8.9299 9.4086 9.4086 9.4938 9.4938 9.9594 9.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040 0.0926 ( 5064 PWs) bands (ev): -16.5109 -16.5109 -16.3370 -16.3370 -11.0915 -11.0915 -10.8250 -10.8250 -10.4763 -10.4763 -10.3700 -10.3700 -5.4441 -5.4441 -4.7584 -4.7584 -4.0593 -4.0593 -3.8575 -3.8575 -3.7703 -3.7703 -3.3911 -3.3911 -2.4632 -2.4632 -2.3483 -2.3483 -1.9842 -1.9842 -1.8654 -1.8654 -1.7468 -1.7468 -0.9993 -0.9993 -0.5653 -0.5653 0.0093 0.0093 0.5741 0.5741 1.2575 1.2575 1.3001 1.3001 1.4985 1.4985 1.5996 1.5996 1.6152 1.6152 2.0611 2.0611 7.4284 7.4284 8.3677 8.3677 9.2972 9.2972 9.4492 9.4492 9.6263 9.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040 0.3435 ( 5046 PWs) bands (ev): -16.4830 -16.4830 -16.3188 -16.3188 -11.0772 -11.0772 -10.8282 -10.8282 -10.5132 -10.5132 -10.4152 -10.4152 -5.3687 -5.3687 -4.7669 -4.7669 -4.2050 -4.2050 -3.9883 -3.9883 -3.7122 -3.7122 -3.4638 -3.4638 -2.4040 -2.4040 -2.3398 -2.3398 -1.9240 -1.9240 -1.8869 -1.8869 -1.7412 -1.7412 -1.3247 -1.3247 -0.1257 -0.1257 0.0571 0.0571 0.5011 0.5011 1.1459 1.1459 1.2544 1.2544 1.4206 1.4206 1.4856 1.4856 1.8400 1.8400 2.0949 2.0949 7.6442 7.6442 8.4772 8.4772 9.1339 9.1339 9.5038 9.5038 9.7887 9.7887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040 0.5944 ( 5043 PWs) bands (ev): -16.4255 -16.4255 -16.2819 -16.2819 -11.0614 -11.0614 -10.8687 -10.8687 -10.5701 -10.5701 -10.4748 -10.4748 -5.1975 -5.1975 -4.7799 -4.7799 -4.4577 -4.4577 -4.1269 -4.1269 -3.7298 -3.7298 -3.5614 -3.5614 -2.4284 -2.4284 -2.2545 -2.2545 -1.9432 -1.9432 -1.8857 -1.8857 -1.7354 -1.7354 -1.5027 -1.5027 -0.3104 -0.3104 0.3879 0.3879 0.6487 0.6487 0.9996 0.9996 1.2536 1.2536 1.3183 1.3183 1.4709 1.4709 1.9400 1.9400 2.3392 2.3392 7.9963 7.9963 8.4944 8.4944 9.0573 9.0574 9.2377 9.2377 9.8486 9.8487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040-0.6601 ( 5016 PWs) bands (ev): -16.3957 -16.3957 -16.2632 -16.2632 -11.0594 -11.0594 -10.9157 -10.9157 -10.5657 -10.5657 -10.5039 -10.5039 -5.0966 -5.0966 -4.8204 -4.8204 -4.5017 -4.5017 -4.2199 -4.2199 -3.7265 -3.7265 -3.6308 -3.6308 -2.5187 -2.5187 -2.1701 -2.1701 -1.9666 -1.9666 -1.8736 -1.8736 -1.7361 -1.7361 -1.4781 -1.4781 -0.5760 -0.5760 0.4633 0.4633 0.7698 0.7698 0.8211 0.8211 1.3828 1.3828 1.4115 1.4115 1.5190 1.5190 1.8953 1.8953 2.5086 2.5086 8.2880 8.2880 8.4087 8.4087 8.4743 8.4743 9.6225 9.6225 9.9386 9.9386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318-0.0463 ( 5046 PWs) bands (ev): -16.5400 -16.5400 -16.3111 -16.3111 -11.0038 -11.0038 -10.7954 -10.7954 -10.5564 -10.5564 -10.3867 -10.3867 -5.5265 -5.5265 -4.7387 -4.7387 -4.0743 -4.0743 -3.9215 -3.9215 -3.8214 -3.8214 -3.2711 -3.2711 -2.4510 -2.4510 -2.3650 -2.3650 -1.9864 -1.9864 -1.8761 -1.8761 -1.7588 -1.7588 -0.9962 -0.9962 -0.5612 -0.5612 0.0935 0.0935 0.6916 0.6916 1.0345 1.0345 1.4648 1.4648 1.5051 1.5051 1.6625 1.6625 1.7412 1.7412 1.8956 1.8956 6.8510 6.8510 8.8688 8.8688 9.2482 9.2482 9.7171 9.7171 9.8033 9.8033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318 0.2046 ( 5041 PWs) bands (ev): -16.5127 -16.5127 -16.2928 -16.2928 -11.0060 -11.0060 -10.8476 -10.8476 -10.5503 -10.5503 -10.3885 -10.3885 -5.4627 -5.4627 -4.7731 -4.7731 -4.1598 -4.1598 -4.0378 -4.0378 -3.9018 -3.9018 -3.3332 -3.3332 -2.4000 -2.4000 -2.3289 -2.3289 -1.9321 -1.9321 -1.8908 -1.8908 -1.7522 -1.7522 -1.4710 -1.4710 -0.0571 -0.0571 0.1435 0.1435 0.7194 0.7194 1.1688 1.1688 1.3729 1.3729 1.4410 1.4410 1.5511 1.5511 1.8109 1.8109 2.0962 2.0962 6.8673 6.8673 8.8047 8.8047 9.0552 9.0552 9.4479 9.4479 9.8008 9.8008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318 0.4555 ( 5034 PWs) bands (ev): -16.4515 -16.4515 -16.2580 -16.2580 -11.0267 -11.0267 -10.9104 -10.9104 -10.5615 -10.5615 -10.4456 -10.4456 -5.2608 -5.2608 -4.7591 -4.7591 -4.4129 -4.4129 -4.1362 -4.1362 -3.9408 -3.9408 -3.4231 -3.4231 -2.4503 -2.4503 -2.2389 -2.2389 -1.9836 -1.9836 -1.8842 -1.8842 -1.7698 -1.7698 -1.6584 -1.6584 -0.0894 -0.0894 0.4473 0.4473 0.7844 0.7844 0.9993 0.9993 1.1526 1.1526 1.3532 1.3532 1.6468 1.6468 1.8847 1.8847 2.3525 2.3525 7.3865 7.3865 8.4581 8.4581 8.6856 8.6856 9.4500 9.4500 9.6807 9.6807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318-0.7990 ( 5023 PWs) bands (ev): -16.4175 -16.4175 -16.2414 -16.2414 -11.0285 -11.0285 -10.9356 -10.9356 -10.5957 -10.5957 -10.4877 -10.4877 -5.1198 -5.1198 -4.6915 -4.6915 -4.4834 -4.4834 -4.1864 -4.1864 -3.9505 -3.9505 -3.4993 -3.4993 -2.5384 -2.5384 -2.1585 -2.1585 -2.0047 -2.0047 -1.8789 -1.8789 -1.7614 -1.7614 -1.6026 -1.6026 -0.3057 -0.3057 0.4049 0.4049 0.7350 0.7350 0.8680 0.8680 1.0954 1.0954 1.2976 1.2976 1.6822 1.6822 1.9058 1.9058 2.5905 2.5905 7.8773 7.8773 8.3092 8.3092 8.4512 8.4512 9.6506 9.6506 10.0592 10.0592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318-0.5481 ( 5029 PWs) bands (ev): -16.4466 -16.4466 -16.2603 -16.2603 -10.9973 -10.9973 -10.8416 -10.8416 -10.6580 -10.6580 -10.5008 -10.5008 -5.2065 -5.2065 -4.6754 -4.6754 -4.4125 -4.4125 -4.0542 -4.0542 -3.8987 -3.8987 -3.4835 -3.4835 -2.4126 -2.4126 -2.2077 -2.2077 -1.9417 -1.9417 -1.8766 -1.8766 -1.7302 -1.7302 -1.6120 -1.6120 -0.1995 -0.1995 0.2791 0.2791 0.6072 0.6072 0.9132 0.9132 1.0704 1.0704 1.2589 1.2589 1.6192 1.6192 1.8178 1.8178 2.3669 2.3669 7.8931 7.8931 8.5772 8.5772 8.9255 8.9255 9.6519 9.6519 9.9259 9.9259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0318-0.2972 ( 5040 PWs) bands (ev): -16.5079 -16.5079 -16.2951 -16.2951 -10.9942 -10.9942 -10.7645 -10.7645 -10.6177 -10.6177 -10.4680 -10.4680 -5.4093 -5.4093 -4.7163 -4.7163 -4.2046 -4.2046 -3.9393 -3.9393 -3.7999 -3.7999 -3.3751 -3.3751 -2.3808 -2.3808 -2.3173 -2.3173 -1.9302 -1.9302 -1.8881 -1.8881 -1.7521 -1.7521 -1.2897 -1.2897 -0.2395 -0.2395 0.0279 0.0279 0.6499 0.6499 1.0460 1.0460 1.2108 1.2108 1.3421 1.3421 1.6241 1.6241 1.7783 1.7783 1.9439 1.9439 7.3804 7.3804 8.9299 8.9299 9.4086 9.4087 9.4938 9.4938 9.9590 9.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202-0.0926 ( 5043 PWs) bands (ev): -16.5208 -16.5208 -16.3259 -16.3259 -11.1306 -11.1306 -10.6770 -10.6770 -10.6233 -10.6233 -10.3354 -10.3354 -5.4915 -5.4915 -4.6993 -4.6993 -3.9912 -3.9912 -3.9061 -3.9061 -3.7985 -3.7985 -3.3744 -3.3744 -2.4380 -2.4380 -2.3383 -2.3383 -1.9850 -1.9850 -1.8640 -1.8640 -1.7524 -1.7524 -1.0905 -1.0905 -0.5143 -0.5143 0.0372 0.0372 0.5565 0.5565 0.9039 0.9039 1.4110 1.4110 1.5171 1.5171 1.5782 1.5782 1.9763 1.9763 2.0073 2.0073 6.9722 6.9722 8.5210 8.5210 9.2540 9.2540 9.7397 9.7398 9.7824 9.7824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202 0.1583 ( 5044 PWs) bands (ev): -16.4963 -16.4963 -16.3072 -16.3072 -11.1504 -11.1504 -10.7124 -10.7124 -10.5913 -10.5913 -10.3301 -10.3301 -5.4852 -5.4852 -4.7704 -4.7704 -4.2111 -4.2111 -3.9359 -3.9359 -3.8840 -3.8840 -3.4114 -3.4114 -2.3977 -2.3977 -2.3536 -2.3536 -1.9308 -1.9308 -1.8887 -1.8887 -1.7443 -1.7443 -1.5157 -1.5157 -0.1019 -0.1019 0.1213 0.1213 0.7522 0.7522 1.1218 1.1218 1.4789 1.4789 1.5125 1.5125 1.5655 1.5655 2.0022 2.0022 2.1249 2.1249 6.7728 6.7728 8.1665 8.1665 9.2553 9.2553 9.4334 9.4334 9.7633 9.7633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202 0.4092 ( 5026 PWs) bands (ev): -16.4371 -16.4371 -16.2724 -16.2724 -11.1536 -11.1536 -10.7859 -10.7859 -10.5619 -10.5619 -10.4188 -10.4188 -5.3610 -5.3610 -4.7258 -4.7258 -4.5501 -4.5501 -4.0754 -4.0754 -3.8166 -3.8166 -3.5078 -3.5078 -2.4878 -2.4878 -2.2673 -2.2673 -1.9818 -1.9818 -1.8865 -1.8865 -1.7572 -1.7572 -1.6312 -1.6312 -0.0195 -0.0195 0.3662 0.3662 0.8598 0.8598 1.1698 1.1698 1.2305 1.2305 1.3305 1.3305 1.7328 1.7328 2.0213 2.0213 2.2464 2.2464 7.1450 7.1450 8.0144 8.0144 9.0053 9.0053 9.2766 9.2766 9.6939 9.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202-0.8453 ( 5024 PWs) bands (ev): -16.4022 -16.4022 -16.2563 -16.2563 -11.1147 -11.1147 -10.8241 -10.8241 -10.6108 -10.6108 -10.4927 -10.4927 -5.2469 -5.2469 -4.6046 -4.6046 -4.5710 -4.5710 -4.1900 -4.1900 -3.7673 -3.7673 -3.6052 -3.6052 -2.5512 -2.5512 -2.1658 -2.1658 -1.9831 -1.9831 -1.8736 -1.8736 -1.7447 -1.7447 -1.5605 -1.5605 -0.1607 -0.1607 0.4988 0.4988 0.5505 0.5505 0.9112 0.9112 0.9594 0.9594 1.3510 1.3510 1.7801 1.7801 1.9369 1.9369 2.5045 2.5045 7.8063 7.8063 8.2330 8.2330 8.7541 8.7541 9.3384 9.3384 10.0983 10.0983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202-0.5944 ( 5006 PWs) bands (ev): -16.4284 -16.4284 -16.2756 -16.2756 -11.0387 -11.0387 -10.7873 -10.7873 -10.6560 -10.6560 -10.5459 -10.5459 -5.2596 -5.2596 -4.5653 -4.5653 -4.4357 -4.4357 -4.0434 -4.0434 -3.7071 -3.7071 -3.5994 -3.5994 -2.4126 -2.4126 -2.2089 -2.2089 -1.9339 -1.9339 -1.8799 -1.8799 -1.7221 -1.7221 -1.4744 -1.4744 -0.1095 -0.1095 0.0655 0.0655 0.3873 0.3873 0.8325 0.8325 0.9756 0.9756 1.3597 1.3597 1.6865 1.6865 1.8525 1.8525 2.2953 2.2953 7.9678 7.9678 8.8270 8.8270 9.0503 9.0503 9.6243 9.6243 10.0541 10.0541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2202-0.3435 ( 5030 PWs) bands (ev): -16.4878 -16.4878 -16.3104 -16.3104 -11.0741 -11.0741 -10.7137 -10.7137 -10.6173 -10.6173 -10.4828 -10.4828 -5.3820 -5.3820 -4.6296 -4.6296 -4.1865 -4.1865 -3.9031 -3.9031 -3.6580 -3.6580 -3.4842 -3.4842 -2.3489 -2.3489 -2.3240 -2.3240 -1.9273 -1.9273 -1.8857 -1.8857 -1.7502 -1.7502 -1.1666 -1.1666 -0.4258 -0.4258 -0.0416 -0.0416 0.4195 0.4195 0.9255 0.9255 1.2024 1.2024 1.3379 1.3379 1.6762 1.6762 1.8553 1.8553 1.9197 1.9197 7.5692 7.5692 9.0497 9.0497 9.1385 9.1386 9.6577 9.6578 9.9546 9.9547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358 0.0463 ( 5041 PWs) bands (ev): -16.4952 -16.4952 -16.3471 -16.3471 -11.2328 -11.2328 -10.7177 -10.7177 -10.5514 -10.5514 -10.2777 -10.2777 -5.4169 -5.4169 -4.7184 -4.7184 -3.9869 -3.9869 -3.8230 -3.8230 -3.7824 -3.7824 -3.4925 -3.4925 -2.4570 -2.4570 -2.3274 -2.3274 -1.9881 -1.9881 -1.8582 -1.8582 -1.7396 -1.7396 -1.0495 -1.0495 -0.5560 -0.5560 -0.0212 -0.0212 0.7246 0.7246 1.0387 1.0387 1.2491 1.2491 1.4539 1.4539 1.5575 1.5575 1.8150 1.8150 1.9951 1.9951 7.5050 7.5050 8.1208 8.1208 8.9200 8.9200 9.6909 9.6909 9.8778 9.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358 0.2972 ( 5046 PWs) bands (ev): -16.4700 -16.4700 -16.3287 -16.3287 -11.2330 -11.2330 -10.6627 -10.6627 -10.6053 -10.6053 -10.3177 -10.3177 -5.4035 -5.4035 -4.7592 -4.7592 -4.2326 -4.2326 -3.9304 -3.9304 -3.7108 -3.7108 -3.5368 -3.5368 -2.4356 -2.4356 -2.3336 -2.3336 -1.9230 -1.9230 -1.8859 -1.8859 -1.7366 -1.7366 -1.3685 -1.3685 -0.1537 -0.1537 0.0701 0.0701 0.8012 0.8012 1.0683 1.0683 1.2971 1.2971 1.4248 1.4248 1.6234 1.6234 1.8220 1.8220 2.0349 2.0349 7.5324 7.5324 7.9405 7.9405 8.8812 8.8812 9.7561 9.7562 9.8156 9.8157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358 0.5481 ( 5045 PWs) bands (ev): -16.4143 -16.4143 -16.2921 -16.2921 -11.2139 -11.2139 -10.7155 -10.7155 -10.5796 -10.5796 -10.4348 -10.4348 -5.3166 -5.3166 -4.7246 -4.7246 -4.5842 -4.5842 -4.0778 -4.0778 -3.7227 -3.7227 -3.5617 -3.5617 -2.4714 -2.4714 -2.2844 -2.2844 -1.9530 -1.9530 -1.8907 -1.8907 -1.7472 -1.7472 -1.4475 -1.4475 -0.2060 -0.2060 0.4371 0.4371 0.8630 0.8630 1.1648 1.1648 1.2812 1.2812 1.3389 1.3389 1.5186 1.5186 1.7892 1.7892 2.2601 2.2601 7.5723 7.5723 8.0558 8.0558 8.9780 8.9780 9.3886 9.3886 9.9175 9.9175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358-0.7064 ( 5029 PWs) bands (ev): -16.3837 -16.3837 -16.2739 -16.2739 -11.1851 -11.1851 -10.7785 -10.7785 -10.5609 -10.5609 -10.5074 -10.5074 -5.2481 -5.2481 -4.7236 -4.7236 -4.5796 -4.5796 -4.1988 -4.1988 -3.7950 -3.7950 -3.5240 -3.5240 -2.5471 -2.5471 -2.1833 -2.1833 -1.9717 -1.9717 -1.8812 -1.8812 -1.7457 -1.7457 -1.3814 -1.3814 -0.3936 -0.3936 0.6113 0.6113 0.7479 0.7479 0.8910 0.8910 1.2330 1.2330 1.3987 1.3987 1.6514 1.6514 1.6999 1.6999 2.4269 2.4269 7.7158 7.7158 8.3809 8.3809 8.9324 8.9324 9.4556 9.4556 10.0153 10.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358-0.4555 ( 5026 PWs) bands (ev): -16.4106 -16.4106 -16.2929 -16.2929 -11.1586 -11.1586 -10.7693 -10.7693 -10.5581 -10.5581 -10.5118 -10.5118 -5.2644 -5.2644 -4.6690 -4.6690 -4.4832 -4.4832 -4.0649 -4.0649 -3.7883 -3.7883 -3.4933 -3.4933 -2.4492 -2.4492 -2.2453 -2.2453 -1.9388 -1.9388 -1.8862 -1.8862 -1.7387 -1.7387 -1.3576 -1.3576 -0.2357 -0.2357 0.3042 0.3042 0.5890 0.5890 0.8898 0.8898 1.1627 1.1627 1.3556 1.3556 1.5721 1.5721 1.7297 1.7297 2.2892 2.2892 8.0038 8.0038 8.4197 8.4197 9.0613 9.0613 9.7699 9.7700 9.8280 9.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5358-0.2046 ( 5038 PWs) bands (ev): -16.4663 -16.4663 -16.3296 -16.3296 -11.1926 -11.1926 -10.7420 -10.7420 -10.5515 -10.5515 -10.3847 -10.3847 -5.3475 -5.3475 -4.6907 -4.6907 -4.1920 -4.1920 -3.8926 -3.8926 -3.7222 -3.7222 -3.4963 -3.4963 -2.4186 -2.4186 -2.3075 -2.3075 -1.9214 -1.9214 -1.8853 -1.8853 -1.7409 -1.7409 -1.2198 -1.2198 -0.2869 -0.2869 -0.0044 -0.0044 0.5912 0.5912 1.0245 1.0245 1.2046 1.2046 1.3484 1.3484 1.5723 1.5723 1.6323 1.6323 2.0886 2.0886 7.7772 7.7772 8.6352 8.6352 8.7571 8.7571 9.7242 9.7242 10.0090 10.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838 0.0000 ( 5036 PWs) bands (ev): -16.5188 -16.5188 -16.3278 -16.3278 -11.1607 -11.1607 -10.7015 -10.7015 -10.5881 -10.5881 -10.3053 -10.3053 -5.4484 -5.4484 -4.7642 -4.7642 -4.0572 -4.0572 -3.8918 -3.8918 -3.7932 -3.7932 -3.3645 -3.3645 -2.4618 -2.4618 -2.3522 -2.3522 -1.9845 -1.9845 -1.8694 -1.8694 -1.7460 -1.7460 -0.9982 -0.9982 -0.5631 -0.5631 0.0362 0.0362 0.9187 0.9187 1.2252 1.2252 1.3386 1.3386 1.4212 1.4212 1.4879 1.4879 1.7149 1.7149 1.7543 1.7543 7.3319 7.3319 8.3494 8.3494 9.1529 9.1529 9.6828 9.6828 9.8243 9.8243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838 0.2509 ( 5048 PWs) bands (ev): -16.4907 -16.4907 -16.3100 -16.3100 -11.1491 -11.1491 -10.7209 -10.7209 -10.5883 -10.5883 -10.3685 -10.3685 -5.3713 -5.3713 -4.7831 -4.7831 -4.2072 -4.2072 -3.9151 -3.9151 -3.8646 -3.8646 -3.4019 -3.4019 -2.4467 -2.4467 -2.2952 -2.2952 -1.9214 -1.9214 -1.8873 -1.8873 -1.7401 -1.7401 -1.3263 -1.3263 -0.1470 -0.1470 0.0850 0.0850 0.8900 0.8900 1.1100 1.1100 1.1780 1.1780 1.4103 1.4103 1.4546 1.4546 1.6000 1.6000 2.0811 2.0811 7.5360 7.5360 8.4901 8.4901 9.0269 9.0269 9.5504 9.5504 9.8933 9.8934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838 0.5018 ( 5027 PWs) bands (ev): -16.4327 -16.4327 -16.2737 -16.2737 -11.1379 -11.1379 -10.8000 -10.8000 -10.5560 -10.5560 -10.4737 -10.4737 -5.2024 -5.2024 -4.7776 -4.7776 -4.4789 -4.4789 -4.0609 -4.0609 -3.9299 -3.9299 -3.4347 -3.4347 -2.4446 -2.4446 -2.2422 -2.2422 -1.9426 -1.9426 -1.8862 -1.8862 -1.7359 -1.7359 -1.5288 -1.5288 -0.2228 -0.2228 0.4465 0.4465 0.8665 0.8665 0.9818 0.9818 1.2117 1.2117 1.3531 1.3531 1.4552 1.4552 1.5970 1.5970 2.3755 2.3755 7.8770 7.8770 8.4913 8.4913 8.7371 8.7371 9.4695 9.4695 9.8963 9.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838-0.7527 ( 5028 PWs) bands (ev): -16.4028 -16.4028 -16.2552 -16.2552 -11.1411 -11.1411 -10.8489 -10.8489 -10.5317 -10.5317 -10.5153 -10.5153 -5.1109 -5.1109 -4.7243 -4.7243 -4.6237 -4.6237 -4.1580 -4.1580 -3.9573 -3.9573 -3.4481 -3.4481 -2.5167 -2.5167 -2.1659 -2.1659 -1.9840 -1.9840 -1.8828 -1.8828 -1.7547 -1.7547 -1.5265 -1.5265 -0.4135 -0.4135 0.5038 0.5038 0.9125 0.9125 1.1113 1.1113 1.1628 1.1628 1.3880 1.3880 1.4652 1.4652 1.5934 1.5934 2.5280 2.5280 7.9463 7.9463 8.3442 8.3442 8.8467 8.8467 9.1608 9.1608 10.3173 10.3191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838-0.5018 ( 5027 PWs) bands (ev): -16.4327 -16.4327 -16.2737 -16.2737 -11.1379 -11.1379 -10.8000 -10.8000 -10.5560 -10.5560 -10.4737 -10.4737 -5.2024 -5.2024 -4.7776 -4.7776 -4.4789 -4.4789 -4.0609 -4.0609 -3.9299 -3.9299 -3.4347 -3.4347 -2.4446 -2.4446 -2.2422 -2.2422 -1.9426 -1.9426 -1.8862 -1.8862 -1.7359 -1.7359 -1.5288 -1.5288 -0.2228 -0.2228 0.4465 0.4465 0.8665 0.8665 0.9818 0.9818 1.2117 1.2117 1.3531 1.3531 1.4552 1.4552 1.5970 1.5970 2.3755 2.3755 7.8770 7.8770 8.4913 8.4913 8.7371 8.7371 9.4695 9.4695 9.8963 9.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2838-0.2509 ( 5048 PWs) bands (ev): -16.4907 -16.4907 -16.3100 -16.3100 -11.1491 -11.1491 -10.7209 -10.7209 -10.5883 -10.5883 -10.3685 -10.3685 -5.3713 -5.3713 -4.7831 -4.7831 -4.2072 -4.2072 -3.9151 -3.9151 -3.8646 -3.8646 -3.4019 -3.4019 -2.4467 -2.4467 -2.2952 -2.2952 -1.9214 -1.9214 -1.8873 -1.8873 -1.7401 -1.7401 -1.3263 -1.3263 -0.1470 -0.1470 0.0850 0.0850 0.8900 0.8900 1.1100 1.1100 1.1780 1.1780 1.4103 1.4103 1.4546 1.4546 1.6000 1.6000 2.0811 2.0811 7.5360 7.5360 8.4901 8.4901 9.0269 9.0269 9.5504 9.5504 9.8933 9.8934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0635 0.0926 ( 5064 PWs) bands (ev): -16.5109 -16.5109 -16.3370 -16.3370 -11.0915 -11.0915 -10.8250 -10.8250 -10.4763 -10.4763 -10.3700 -10.3700 -5.4441 -5.4441 -4.7584 -4.7584 -4.0593 -4.0593 -3.8575 -3.8575 -3.7703 -3.7703 -3.3911 -3.3911 -2.4632 -2.4632 -2.3483 -2.3483 -1.9842 -1.9842 -1.8654 -1.8654 -1.7468 -1.7468 -0.9993 -0.9993 -0.5653 -0.5653 0.0093 0.0093 0.5741 0.5741 1.2575 1.2575 1.3001 1.3001 1.4985 1.4985 1.5996 1.5996 1.6152 1.6152 2.0611 2.0611 7.4284 7.4284 8.3677 8.3677 9.2972 9.2972 9.4492 9.4493 9.6263 9.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0635 0.3435 ( 5046 PWs) bands (ev): -16.4830 -16.4830 -16.3188 -16.3188 -11.0772 -11.0772 -10.8282 -10.8282 -10.5132 -10.5132 -10.4152 -10.4152 -5.3687 -5.3687 -4.7669 -4.7669 -4.2050 -4.2050 -3.9883 -3.9883 -3.7122 -3.7122 -3.4638 -3.4638 -2.4041 -2.4041 -2.3398 -2.3398 -1.9240 -1.9240 -1.8869 -1.8869 -1.7412 -1.7412 -1.3247 -1.3247 -0.1257 -0.1257 0.0571 0.0571 0.5011 0.5011 1.1459 1.1459 1.2544 1.2544 1.4206 1.4206 1.4856 1.4856 1.8400 1.8400 2.0949 2.0949 7.6442 7.6442 8.4771 8.4772 9.1339 9.1339 9.5038 9.5038 9.7887 9.7888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0635 0.5944 ( 5043 PWs) bands (ev): -16.4255 -16.4255 -16.2819 -16.2819 -11.0614 -11.0614 -10.8687 -10.8687 -10.5701 -10.5701 -10.4748 -10.4748 -5.1975 -5.1975 -4.7799 -4.7799 -4.4577 -4.4577 -4.1269 -4.1269 -3.7297 -3.7297 -3.5614 -3.5614 -2.4284 -2.4284 -2.2545 -2.2545 -1.9432 -1.9432 -1.8857 -1.8857 -1.7354 -1.7354 -1.5027 -1.5027 -0.3104 -0.3104 0.3879 0.3879 0.6487 0.6487 0.9996 0.9996 1.2536 1.2536 1.3183 1.3183 1.4709 1.4709 1.9400 1.9400 2.3392 2.3392 7.9963 7.9963 8.4944 8.4944 9.0573 9.0574 9.2377 9.2378 9.8486 9.8487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0635-0.6601 ( 5016 PWs) bands (ev): -16.3957 -16.3957 -16.2632 -16.2632 -11.0594 -11.0594 -10.9157 -10.9157 -10.5657 -10.5657 -10.5039 -10.5039 -5.0966 -5.0966 -4.8204 -4.8204 -4.5017 -4.5017 -4.2199 -4.2199 -3.7265 -3.7265 -3.6308 -3.6308 -2.5187 -2.5187 -2.1701 -2.1701 -1.9666 -1.9666 -1.8736 -1.8736 -1.7361 -1.7361 -1.4781 -1.4781 -0.5760 -0.5760 0.4633 0.4633 0.7698 0.7698 0.8211 0.8211 1.3828 1.3828 1.4115 1.4115 1.5190 1.5190 1.8953 1.8953 2.5086 2.5086 8.2880 8.2880 8.4087 8.4087 8.4743 8.4743 9.6225 9.6225 9.9387 9.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155 0.0463 ( 5041 PWs) bands (ev): -16.4952 -16.4952 -16.3471 -16.3471 -11.2328 -11.2328 -10.7177 -10.7177 -10.5514 -10.5514 -10.2777 -10.2777 -5.4169 -5.4169 -4.7184 -4.7184 -3.9869 -3.9869 -3.8230 -3.8230 -3.7824 -3.7824 -3.4925 -3.4925 -2.4570 -2.4570 -2.3274 -2.3274 -1.9881 -1.9881 -1.8582 -1.8582 -1.7396 -1.7396 -1.0495 -1.0495 -0.5560 -0.5560 -0.0212 -0.0212 0.7246 0.7246 1.0387 1.0387 1.2491 1.2491 1.4539 1.4539 1.5575 1.5575 1.8150 1.8150 1.9951 1.9951 7.5050 7.5050 8.1208 8.1208 8.9200 8.9200 9.6909 9.6909 9.8778 9.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155 0.2972 ( 5046 PWs) bands (ev): -16.4700 -16.4700 -16.3287 -16.3287 -11.2330 -11.2330 -10.6627 -10.6627 -10.6053 -10.6053 -10.3177 -10.3177 -5.4035 -5.4035 -4.7592 -4.7592 -4.2326 -4.2326 -3.9304 -3.9304 -3.7108 -3.7108 -3.5368 -3.5368 -2.4356 -2.4356 -2.3336 -2.3336 -1.9230 -1.9230 -1.8859 -1.8859 -1.7366 -1.7366 -1.3685 -1.3685 -0.1537 -0.1537 0.0701 0.0701 0.8012 0.8012 1.0683 1.0683 1.2971 1.2971 1.4248 1.4248 1.6234 1.6234 1.8220 1.8220 2.0349 2.0349 7.5324 7.5324 7.9405 7.9405 8.8812 8.8812 9.7562 9.7563 9.8157 9.8157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155 0.5481 ( 5045 PWs) bands (ev): -16.4143 -16.4143 -16.2921 -16.2921 -11.2139 -11.2139 -10.7155 -10.7155 -10.5796 -10.5796 -10.4348 -10.4348 -5.3166 -5.3166 -4.7246 -4.7246 -4.5842 -4.5842 -4.0778 -4.0778 -3.7227 -3.7227 -3.5617 -3.5617 -2.4714 -2.4714 -2.2844 -2.2844 -1.9530 -1.9530 -1.8907 -1.8907 -1.7472 -1.7472 -1.4475 -1.4475 -0.2060 -0.2060 0.4371 0.4371 0.8630 0.8630 1.1648 1.1648 1.2812 1.2812 1.3389 1.3389 1.5186 1.5186 1.7892 1.7892 2.2601 2.2601 7.5723 7.5723 8.0558 8.0558 8.9780 8.9780 9.3886 9.3886 9.9174 9.9175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155-0.7064 ( 5029 PWs) bands (ev): -16.3837 -16.3837 -16.2739 -16.2739 -11.1851 -11.1851 -10.7785 -10.7785 -10.5609 -10.5609 -10.5074 -10.5074 -5.2481 -5.2481 -4.7236 -4.7236 -4.5796 -4.5796 -4.1988 -4.1988 -3.7950 -3.7950 -3.5240 -3.5240 -2.5471 -2.5471 -2.1833 -2.1833 -1.9717 -1.9717 -1.8812 -1.8812 -1.7457 -1.7457 -1.3814 -1.3814 -0.3936 -0.3936 0.6113 0.6113 0.7479 0.7479 0.8910 0.8910 1.2330 1.2330 1.3987 1.3987 1.6514 1.6514 1.6999 1.6999 2.4269 2.4269 7.7158 7.7158 8.3809 8.3809 8.9324 8.9324 9.4556 9.4556 10.0153 10.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155-0.4555 ( 5026 PWs) bands (ev): -16.4106 -16.4106 -16.2929 -16.2929 -11.1586 -11.1586 -10.7693 -10.7693 -10.5581 -10.5581 -10.5118 -10.5118 -5.2644 -5.2644 -4.6690 -4.6690 -4.4832 -4.4832 -4.0649 -4.0649 -3.7883 -3.7883 -3.4933 -3.4933 -2.4492 -2.4492 -2.2453 -2.2453 -1.9388 -1.9388 -1.8862 -1.8862 -1.7387 -1.7387 -1.3576 -1.3576 -0.2357 -0.2357 0.3042 0.3042 0.5890 0.5890 0.8898 0.8898 1.1627 1.1627 1.3556 1.3556 1.5721 1.5721 1.7297 1.7297 2.2892 2.2892 8.0038 8.0038 8.4197 8.4197 9.0613 9.0613 9.7699 9.7700 9.8280 9.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3155-0.2046 ( 5038 PWs) bands (ev): -16.4663 -16.4663 -16.3296 -16.3296 -11.1926 -11.1926 -10.7420 -10.7420 -10.5515 -10.5515 -10.3847 -10.3847 -5.3475 -5.3475 -4.6907 -4.6907 -4.1920 -4.1920 -3.8926 -3.8926 -3.7222 -3.7222 -3.4963 -3.4963 -2.4186 -2.4186 -2.3075 -2.3075 -1.9214 -1.9214 -1.8853 -1.8853 -1.7409 -1.7409 -1.2198 -1.2198 -0.2869 -0.2869 -0.0044 -0.0044 0.5912 0.5912 1.0245 1.0245 1.2046 1.2046 1.3484 1.3484 1.5723 1.5723 1.6323 1.6323 2.0886 2.0886 7.7772 7.7772 8.6352 8.6352 8.7571 8.7571 9.7242 9.7243 10.0088 10.0088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4405 0.1852 ( 5042 PWs) bands (ev): -16.4766 -16.4766 -16.3602 -16.3602 -11.3233 -11.3233 -10.7185 -10.7185 -10.5261 -10.5261 -10.2285 -10.2285 -5.3892 -5.3892 -4.6836 -4.6836 -3.8463 -3.8463 -3.7955 -3.7955 -3.7778 -3.7778 -3.6590 -3.6590 -2.4536 -2.4536 -2.3156 -2.3156 -1.9988 -1.9988 -1.8522 -1.8522 -1.7335 -1.7335 -1.0448 -1.0448 -0.5893 -0.5893 -0.0561 -0.0561 0.9437 0.9437 1.0101 1.0101 1.0487 1.0487 1.3288 1.3288 1.5079 1.5079 1.9031 1.9031 2.0365 2.0365 7.6404 7.6404 7.7306 7.7306 8.8240 8.8240 9.7932 9.7932 9.8082 9.8082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4405 0.4361 ( 5031 PWs) bands (ev): -16.4504 -16.4504 -16.3424 -16.3424 -11.3005 -11.3005 -10.6794 -10.6794 -10.5656 -10.5656 -10.3103 -10.3103 -5.3795 -5.3795 -4.6855 -4.6855 -4.2135 -4.2135 -3.8299 -3.8299 -3.7032 -3.7032 -3.5969 -3.5969 -2.4129 -2.4129 -2.3468 -2.3468 -1.9248 -1.9248 -1.8857 -1.8857 -1.7398 -1.7398 -1.2625 -1.2625 -0.2545 -0.2545 -0.0070 -0.0070 0.9471 0.9471 1.0079 1.0079 1.1478 1.1478 1.3714 1.3714 1.5105 1.5105 1.7402 1.7402 2.0299 2.0299 7.6326 7.6326 7.9728 7.9728 8.8751 8.8751 9.8304 9.8304 9.9678 9.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4405 0.6870 ( 5038 PWs) bands (ev): -16.3964 -16.3964 -16.3061 -16.3061 -11.2656 -11.2656 -10.6456 -10.6456 -10.5988 -10.5988 -10.4571 -10.4571 -5.3601 -5.3601 -4.6284 -4.6284 -4.6038 -4.6038 -4.0365 -4.0365 -3.7894 -3.7894 -3.4771 -3.4771 -2.4856 -2.4856 -2.2852 -2.2852 -1.9492 -1.9492 -1.8928 -1.8928 -1.7524 -1.7524 -1.2979 -1.2979 -0.0734 -0.0734 0.2493 0.2493 0.9041 0.9041 1.0783 1.0783 1.1325 1.1325 1.3583 1.3583 1.4856 1.4856 1.7377 1.7377 2.1826 2.1826 7.5340 7.5340 8.0967 8.0967 9.2477 9.2477 9.4342 9.4342 10.0309 10.0311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4405-0.5676 ( 5040 PWs) bands (ev): -16.3685 -16.3685 -16.2876 -16.2876 -11.2569 -11.2569 -10.6862 -10.6862 -10.5554 -10.5554 -10.5206 -10.5206 -5.3488 -5.3488 -4.7676 -4.7676 -4.5334 -4.5334 -4.2068 -4.2068 -3.8456 -3.8456 -3.4295 -3.4295 -2.5861 -2.5861 -2.1994 -2.1994 -1.9758 -1.9758 -1.8880 -1.8880 -1.7538 -1.7538 -1.2503 -1.2503 -0.1738 -0.1738 0.6582 0.6582 0.6833 0.6833 0.9257 0.9257 1.2041 1.2041 1.4094 1.4094 1.5105 1.5105 1.7822 1.7822 2.3290 2.3290 7.2982 7.2982 8.4568 8.4568 9.2635 9.2636 9.4146 9.4146 9.5665 9.5665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7328 ev ! total energy = -309.05165581 Ry Harris-Foulkes estimate = -309.05165582 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.27418456 Ry hartree contribution = 118.36828766 Ry xc contribution = -97.46471969 Ry ewald contribution = -157.68103923 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnH8xN2Clx2.save init_run : 2.79s CPU 2.90s WALL ( 1 calls) electrons : 69.15s CPU 71.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.31s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 58.44s CPU 60.46s WALL ( 9 calls) sum_band : 9.63s CPU 9.75s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 1.04s CPU 1.07s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 988 calls) cegterg : 55.80s CPU 56.59s WALL ( 468 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.83s WALL ( 468 calls) addusdens : 0.84s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 34.10s CPU 34.81s WALL ( 2035 calls) s_psi : 2.64s CPU 2.59s WALL ( 2035 calls) g_psi : 0.12s CPU 0.09s WALL ( 1515 calls) cdiaghg : 14.68s CPU 14.78s WALL ( 1983 calls) cegterg:over : 2.24s CPU 2.24s WALL ( 1515 calls) cegterg:upda : 1.68s CPU 1.70s WALL ( 1515 calls) cegterg:last : 0.58s CPU 0.58s WALL ( 468 calls) cdiaghg:chol : 0.91s CPU 0.87s WALL ( 1983 calls) cdiaghg:inve : 0.50s CPU 0.53s WALL ( 1983 calls) cdiaghg:para : 0.90s CPU 0.92s WALL ( 3966 calls) Called by h_psi: h_psi:vloc : 27.93s CPU 28.59s WALL ( 2035 calls) h_psi:vnl : 6.02s CPU 6.07s WALL ( 2035 calls) add_vuspsi : 2.93s CPU 2.99s WALL ( 2035 calls) General routines calbec : 4.12s CPU 4.10s WALL ( 2503 calls) fft : 0.12s CPU 0.12s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 29.88s CPU 30.53s WALL ( 398704 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 11.67s CPU 12.07s WALL ( 399074 calls) PWSCF : 1m17.12s CPU 1m25.81s WALL This run was terminated on: 16:48: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=