Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 45 12 2725 1292 194 Max 75 46 13 2730 1327 198 Sum 5381 3287 933 196415 94049 14167 bravais-lattice index = 14 lattice parameter (alat) = 14.4438 a.u. unit-cell volume = 1966.8758 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 14.443812 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.566318 celldm(5)= -0.566318 celldm(6)= 0.132636 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.132636 0.991165 0.000000 ) a(3) = ( -0.566318 -0.495582 0.658545 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.133819 0.759249 ) b(2) = ( 0.000000 1.008914 0.759249 ) b(3) = ( 0.000000 0.000000 1.518499 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3036997), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6073994), wk = 0.0250000 k( 4) = ( 0.0000000 0.2522285 0.1898123), wk = 0.0250000 k( 5) = ( 0.0000000 0.2522285 0.4935120), wk = 0.0250000 k( 6) = ( 0.0000000 0.2522285 0.7972117), wk = 0.0250000 k( 7) = ( 0.0000000 0.2522285 -0.4175871), wk = 0.0250000 k( 8) = ( 0.0000000 0.2522285 -0.1138874), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5044570 -0.3796246), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5044570 -0.0759249), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5044570 0.2277748), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0334546 0.1898123), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0334546 0.4935120), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0334546 0.7972117), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0334546 -0.4175871), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0334546 -0.1138874), wk = 0.0250000 k( 17) = ( 0.2500000 0.2187738 0.3796246), wk = 0.0250000 k( 18) = ( 0.2500000 0.2187738 0.6833243), wk = 0.0250000 k( 19) = ( 0.2500000 0.2187738 0.9870240), wk = 0.0250000 k( 20) = ( 0.2500000 0.2187738 -0.2277748), wk = 0.0250000 k( 21) = ( 0.2500000 0.2187738 0.0759249), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5379116 -0.1898123), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5379116 0.1138874), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5379116 0.4175871), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5379116 -0.7972117), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5379116 -0.4935120), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2856831 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2856831 0.3036997), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2856831 0.6073994), wk = 0.0500000 k( 30) = ( -0.5000000 0.0669093 -0.3796246), wk = 0.0125000 k( 31) = ( -0.5000000 0.0669093 -0.0759249), wk = 0.0250000 k( 32) = ( -0.5000000 0.0669093 0.2277748), wk = 0.0250000 k( 33) = ( -0.5000000 0.3191378 -0.1898123), wk = 0.0250000 k( 34) = ( -0.5000000 0.3191378 0.1138874), wk = 0.0250000 k( 35) = ( -0.5000000 0.3191378 0.4175871), wk = 0.0250000 k( 36) = ( -0.5000000 0.3191378 -0.7972117), wk = 0.0250000 k( 37) = ( -0.5000000 0.3191378 -0.4935120), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4375477 -0.7592493), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4375477 -0.4555496), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4375477 -0.1518499), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 196415 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 94049 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 326, 106) NL pseudopotentials 0.69 Mb ( 163, 276) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2730) G-vector shells 0.01 Mb ( 1304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 326, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.89 Mb ( 276, 2, 106) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 87.95356, renormalised to 88.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 95.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 36.3 secs total energy = -509.98660943 Ry Harris-Foulkes estimate = -511.50189864 Ry estimated scf accuracy < 2.08806506 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 6.6 total cpu time spent up to now is 68.3 secs total energy = -506.25406726 Ry Harris-Foulkes estimate = -513.78016837 Ry estimated scf accuracy < 54.46542557 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 4.0 total cpu time spent up to now is 97.5 secs total energy = -510.19567262 Ry Harris-Foulkes estimate = -511.52037289 Ry estimated scf accuracy < 6.82997144 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 116.7 secs total energy = -510.66584179 Ry Harris-Foulkes estimate = -511.42503409 Ry estimated scf accuracy < 2.93529683 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 133.9 secs total energy = -510.88120005 Ry Harris-Foulkes estimate = -510.93434661 Ry estimated scf accuracy < 0.25581262 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 4.7 total cpu time spent up to now is 154.7 secs total energy = -510.87797211 Ry Harris-Foulkes estimate = -510.90747917 Ry estimated scf accuracy < 0.15721932 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 171.7 secs total energy = -510.87517230 Ry Harris-Foulkes estimate = -510.89563587 Ry estimated scf accuracy < 0.07146136 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 2.8 total cpu time spent up to now is 190.1 secs total energy = -510.88098460 Ry Harris-Foulkes estimate = -510.88437730 Ry estimated scf accuracy < 0.02197665 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 7.2 total cpu time spent up to now is 214.4 secs total energy = -510.88232978 Ry Harris-Foulkes estimate = -510.88328703 Ry estimated scf accuracy < 0.00460537 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 4.1 total cpu time spent up to now is 234.8 secs total energy = -510.88227750 Ry Harris-Foulkes estimate = -510.88282614 Ry estimated scf accuracy < 0.00169151 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.92E-06, avg # of iterations = 3.8 total cpu time spent up to now is 254.7 secs total energy = -510.88255839 Ry Harris-Foulkes estimate = -510.88264090 Ry estimated scf accuracy < 0.00035606 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 1.4 total cpu time spent up to now is 271.3 secs total energy = -510.88259786 Ry Harris-Foulkes estimate = -510.88259903 Ry estimated scf accuracy < 0.00000497 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 296.3 secs total energy = -510.88259974 Ry Harris-Foulkes estimate = -510.88260027 Ry estimated scf accuracy < 0.00000162 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 314.2 secs total energy = -510.88259991 Ry Harris-Foulkes estimate = -510.88259997 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 332.4 secs total energy = -510.88259994 Ry Harris-Foulkes estimate = -510.88259996 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.1 total cpu time spent up to now is 350.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11741 PWs) bands (ev): -23.0229 -23.0229 -23.0194 -23.0194 -15.1355 -15.1355 -14.9914 -14.9914 -14.9880 -14.9880 -14.8946 -14.8946 -10.4658 -10.4658 -10.4243 -10.4243 -7.7375 -7.7375 -7.7061 -7.7061 -6.8792 -6.8792 -6.8670 -6.8670 -6.8553 -6.8553 -6.8048 -6.8048 -5.6082 -5.6082 -3.6552 -3.6552 -3.6319 -3.6319 -3.4588 -3.4588 -3.3952 -3.3952 -2.2251 -2.2251 -2.0092 -2.0092 -1.6022 -1.6022 -1.3514 -1.3514 -1.3423 -1.3423 -1.2164 -1.2164 -1.1885 -1.1885 -0.6838 -0.6838 -0.4141 -0.4141 -0.4026 -0.4026 -0.0705 -0.0705 0.3048 0.3048 0.7812 0.7812 1.3193 1.3193 1.3695 1.3695 1.5294 1.5294 1.7084 1.7084 1.7375 1.7375 1.8847 1.8847 1.8963 1.8963 2.2610 2.2610 2.3698 2.3698 2.5465 2.5465 2.6597 2.6597 3.7968 3.7968 3.9952 3.9952 5.5350 5.5350 5.9350 5.9350 6.9825 6.9825 7.1730 7.1730 8.0198 8.0198 8.0360 8.0360 8.2314 8.2361 8.4364 8.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 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 0.3037 ( 11743 PWs) bands (ev): -23.0223 -23.0223 -23.0199 -23.0199 -15.1101 -15.1101 -14.9993 -14.9993 -14.9892 -14.9892 -14.9136 -14.9136 -10.4761 -10.4761 -10.4393 -10.4393 -7.7207 -7.7207 -7.6992 -7.6992 -6.8677 -6.8677 -6.8501 -6.8501 -6.8361 -6.8361 -6.7962 -6.7962 -5.4547 -5.4547 -4.2341 -4.2341 -3.5937 -3.5937 -3.4614 -3.4614 -2.7843 -2.7843 -2.1343 -2.1343 -2.0313 -2.0313 -1.5503 -1.5503 -1.5246 -1.5246 -1.3764 -1.3764 -1.3284 -1.3284 -1.2516 -1.2516 -0.8225 -0.8225 -0.7302 -0.7302 -0.3044 -0.3044 0.0047 0.0047 0.3092 0.3092 1.0592 1.0592 1.1645 1.1645 1.3518 1.3518 1.5223 1.5223 1.5549 1.5549 1.7722 1.7722 1.7913 1.7913 1.8805 1.8805 2.2331 2.2331 2.3696 2.3696 2.5173 2.5173 2.6320 2.6320 3.8800 3.8800 4.0473 4.0473 5.8594 5.8594 5.8666 5.8666 7.3134 7.3134 7.4545 7.4545 8.0484 8.0484 8.0654 8.0654 8.2711 8.2711 8.3749 8.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.6074 ( 11772 PWs) bands (ev): -23.0213 -23.0213 -23.0208 -23.0208 -15.0503 -15.0503 -15.0096 -15.0096 -14.9910 -14.9910 -14.9656 -14.9656 -10.4928 -10.4928 -10.4632 -10.4632 -7.6940 -7.6940 -7.6883 -7.6883 -6.8479 -6.8479 -6.8399 -6.8399 -6.7878 -6.7878 -6.7818 -6.7818 -5.2225 -5.2225 -4.5322 -4.5322 -3.5046 -3.5046 -3.4678 -3.4678 -2.3951 -2.3951 -2.2968 -2.2968 -1.9163 -1.9163 -1.8936 -1.8936 -1.5956 -1.5956 -1.4277 -1.4277 -1.3869 -1.3869 -1.1330 -1.1330 -1.0877 -1.0877 -1.0393 -1.0393 -0.0235 -0.0235 0.0800 0.0800 0.3005 0.3005 1.0499 1.0499 1.0863 1.0863 1.3206 1.3206 1.3630 1.3630 1.4308 1.4308 1.6712 1.6712 1.7306 1.7306 2.0164 2.0164 2.2433 2.2433 2.3543 2.3543 2.5438 2.5438 2.6527 2.6527 3.8973 3.8973 4.1059 4.1059 5.7824 5.7824 6.3097 6.3097 7.7440 7.7440 8.1484 8.1484 8.2405 8.2406 8.2616 8.2616 8.4690 8.5050 8.5053 8.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9200 0.9200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2522 0.1898 ( 11742 PWs) bands (ev): -23.0223 -23.0223 -23.0199 -23.0199 -15.1156 -15.1156 -15.0110 -15.0110 -14.9762 -14.9762 -14.9088 -14.9088 -10.4721 -10.4721 -10.4392 -10.4392 -7.7234 -7.7234 -7.7014 -7.7014 -6.8701 -6.8701 -6.8529 -6.8529 -6.8396 -6.8396 -6.7979 -6.7979 -5.4657 -5.4657 -4.2098 -4.2098 -3.5938 -3.5938 -3.4595 -3.4595 -2.8450 -2.8450 -2.1697 -2.1697 -2.0074 -2.0074 -1.5359 -1.5359 -1.4055 -1.4055 -1.3598 -1.3598 -1.3534 -1.3534 -1.2657 -1.2657 -0.7989 -0.7989 -0.6264 -0.6264 -0.3988 -0.3988 -0.0135 -0.0135 0.3416 0.3416 0.9965 0.9965 1.0099 1.0099 1.3608 1.3608 1.4963 1.4963 1.5690 1.5690 1.7435 1.7435 1.7931 1.7931 1.9282 1.9282 2.2298 2.2298 2.5038 2.5038 2.6186 2.6186 2.6356 2.6356 3.8293 3.8293 3.8958 3.8958 5.8855 5.8855 6.0340 6.0340 7.2646 7.2646 7.4482 7.4482 8.0173 8.0173 8.1538 8.1538 8.1741 8.1741 8.4919 8.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9277 0.9277 0.0000 0.0000 0.0000 0.0000 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 0.2522 0.4935 ( 11741 PWs) bands (ev): -23.0213 -23.0213 -23.0208 -23.0208 -15.0702 -15.0702 -15.0367 -15.0367 -14.9626 -14.9626 -14.9454 -14.9454 -10.4840 -10.4840 -10.4571 -10.4571 -7.7016 -7.7016 -7.6955 -7.6955 -6.8546 -6.8546 -6.8469 -6.8469 -6.7996 -6.7996 -6.7917 -6.7917 -5.2436 -5.2436 -4.5687 -4.5687 -3.5226 -3.5226 -3.4718 -3.4718 -2.4226 -2.4226 -2.1847 -2.1847 -1.9810 -1.9810 -1.8017 -1.8017 -1.5142 -1.5142 -1.4364 -1.4364 -1.3840 -1.3840 -1.1230 -1.1230 -1.0192 -1.0192 -0.9402 -0.9402 -0.1785 -0.1785 0.0174 0.0174 0.3604 0.3604 0.8920 0.8920 1.2045 1.2045 1.2501 1.2501 1.3854 1.3854 1.4886 1.4886 1.6362 1.6362 1.8433 1.8433 1.9512 1.9512 2.2134 2.2134 2.4806 2.4806 2.5823 2.5823 2.6459 2.6459 3.8609 3.8609 4.0098 4.0098 5.7944 5.7944 6.4273 6.4273 7.4973 7.4973 8.0074 8.0075 8.1148 8.1148 8.2716 8.2717 8.2837 8.2837 8.6873 8.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 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 0.2522 0.7972 ( 11744 PWs) bands (ev): -23.0212 -23.0212 -23.0209 -23.0209 -15.0578 -15.0578 -15.0114 -15.0114 -14.9902 -14.9902 -14.9569 -14.9569 -10.4897 -10.4897 -10.4651 -10.4651 -7.6936 -7.6936 -7.6905 -7.6905 -6.8457 -6.8457 -6.8421 -6.8421 -6.7909 -6.7909 -6.7829 -6.7829 -5.2062 -5.2062 -4.5544 -4.5544 -3.5007 -3.5007 -3.4769 -3.4769 -2.4342 -2.4342 -2.2386 -2.2386 -1.9987 -1.9987 -1.8311 -1.8311 -1.5777 -1.5777 -1.4027 -1.4027 -1.2968 -1.2968 -1.2336 -1.2336 -1.0599 -1.0599 -1.0146 -1.0146 -0.0309 -0.0309 0.0334 0.0334 0.3730 0.3730 0.8820 0.8820 1.0516 1.0516 1.2970 1.2970 1.3511 1.3511 1.4239 1.4239 1.5921 1.5921 1.8379 1.8379 2.0242 2.0242 2.2383 2.2383 2.4975 2.4975 2.5631 2.5631 2.6662 2.6662 3.8637 3.8637 3.9964 3.9964 5.7801 5.7801 6.5595 6.5595 7.6729 7.6729 8.0821 8.0821 8.3293 8.3293 8.4480 8.4480 8.4698 8.4698 8.5614 8.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 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 0.2522-0.4176 ( 11738 PWs) bands (ev): -23.0216 -23.0216 -23.0205 -23.0205 -15.0831 -15.0831 -15.0327 -15.0327 -14.9645 -14.9645 -14.9338 -14.9338 -10.4810 -10.4810 -10.4525 -10.4525 -7.7071 -7.7071 -7.6971 -7.6971 -6.8592 -6.8592 -6.8489 -6.8489 -6.8092 -6.8092 -6.7927 -6.7927 -5.2907 -5.2907 -4.5214 -4.5214 -3.5393 -3.5393 -3.4677 -3.4677 -2.5024 -2.5024 -2.1271 -2.1271 -2.0075 -2.0075 -1.7191 -1.7191 -1.4818 -1.4818 -1.4679 -1.4679 -1.3765 -1.3765 -1.1587 -1.1587 -0.9602 -0.9602 -0.8676 -0.8676 -0.2517 -0.2517 0.0107 0.0107 0.3551 0.3551 0.9074 0.9074 1.1984 1.1984 1.2745 1.2745 1.4114 1.4114 1.5294 1.5294 1.6614 1.6614 1.8380 1.8380 1.9175 1.9175 2.2089 2.2089 2.4765 2.4765 2.5916 2.5916 2.6400 2.6400 3.8575 3.8575 3.9968 3.9968 5.8115 5.8115 6.3378 6.3378 7.4218 7.4218 7.9648 7.9648 8.0074 8.0074 8.1633 8.1633 8.2404 8.2404 8.6891 8.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 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 0.2522-0.1139 ( 11749 PWs) bands (ev): -23.0225 -23.0225 -23.0197 -23.0197 -15.1217 -15.1217 -15.0031 -15.0031 -14.9818 -14.9818 -14.9045 -14.9045 -10.4702 -10.4702 -10.4363 -10.4363 -7.7268 -7.7268 -7.7023 -7.7023 -6.8714 -6.8714 -6.8537 -6.8537 -6.8467 -6.8467 -6.7994 -6.7994 -5.5045 -5.5045 -4.0973 -4.0973 -3.6100 -3.6100 -3.4592 -3.4592 -2.9563 -2.9563 -2.1874 -2.1874 -2.0107 -2.0107 -1.5459 -1.5459 -1.3663 -1.3663 -1.3498 -1.3498 -1.3048 -1.3048 -1.2810 -1.2810 -0.7667 -0.7667 -0.5833 -0.5833 -0.3957 -0.3957 -0.0236 -0.0236 0.3384 0.3384 0.9500 0.9500 1.0404 1.0404 1.3489 1.3489 1.5065 1.5065 1.5579 1.5579 1.7614 1.7614 1.8002 1.8002 1.9453 1.9453 2.2397 2.2397 2.5184 2.5184 2.6206 2.6206 2.6426 2.6426 3.8108 3.8108 3.8719 3.8719 5.9015 5.9015 5.9647 5.9647 7.2414 7.2414 7.3432 7.3432 8.0404 8.0404 8.1278 8.1278 8.2114 8.2114 8.4108 8.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5045-0.3796 ( 11752 PWs) bands (ev): -23.0211 -23.0211 -23.0211 -23.0211 -15.0770 -15.0770 -15.0511 -15.0511 -14.9472 -14.9472 -14.9385 -14.9385 -10.4773 -10.4773 -10.4549 -10.4549 -7.7034 -7.7034 -7.7031 -7.7031 -6.8566 -6.8566 -6.8562 -6.8562 -6.8005 -6.8005 -6.8003 -6.8003 -5.2355 -5.2355 -4.6212 -4.6212 -3.5309 -3.5309 -3.4706 -3.4706 -2.4477 -2.4477 -2.1168 -2.1168 -1.9881 -1.9881 -1.6741 -1.6741 -1.5400 -1.5400 -1.4303 -1.4303 -1.3966 -1.3966 -1.0882 -1.0882 -1.0147 -1.0147 -0.8130 -0.8130 -0.3428 -0.3428 -0.0063 -0.0063 0.4297 0.4297 0.7006 0.7006 1.1954 1.1954 1.2892 1.2892 1.3911 1.3911 1.5987 1.5987 1.6444 1.6444 1.8064 1.8064 1.9327 1.9327 2.1892 2.1892 2.4575 2.4575 2.6086 2.6086 2.8289 2.8289 3.6983 3.6983 4.0070 4.0070 5.8177 5.8177 6.5771 6.5771 7.3839 7.3839 7.9072 7.9072 8.0565 8.0565 8.3403 8.3403 8.4061 8.4061 8.4499 8.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5045-0.0759 ( 11731 PWs) bands (ev): -23.0218 -23.0218 -23.0203 -23.0203 -15.0956 -15.0956 -15.0103 -15.0103 -14.9835 -14.9835 -14.9243 -14.9243 -10.4777 -10.4777 -10.4547 -10.4547 -7.7096 -7.7096 -7.6963 -7.6963 -6.8565 -6.8565 -6.8479 -6.8479 -6.8191 -6.8191 -6.7910 -6.7910 -5.3304 -5.3304 -4.4153 -4.4153 -3.5627 -3.5627 -3.4648 -3.4648 -2.6414 -2.6414 -2.1248 -2.1248 -2.0461 -2.0461 -1.6571 -1.6571 -1.4442 -1.4442 -1.4219 -1.4219 -1.3334 -1.3334 -1.2231 -1.2231 -0.9145 -0.9145 -0.8425 -0.8425 -0.2473 -0.2473 0.0111 0.0111 0.4279 0.4279 0.7630 0.7630 1.1453 1.1453 1.1976 1.1976 1.4107 1.4107 1.4760 1.4760 1.6456 1.6456 1.8507 1.8507 1.9913 1.9913 2.2240 2.2240 2.4986 2.4986 2.6342 2.6342 2.8073 2.8073 3.6825 3.6825 3.9479 3.9479 5.8378 5.8378 6.5089 6.5089 7.4023 7.4023 8.0287 8.0287 8.0650 8.0650 8.2889 8.2889 8.3049 8.3049 8.5475 8.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5045 0.2278 ( 11747 PWs) bands (ev): -23.0215 -23.0215 -23.0206 -23.0206 -15.0866 -15.0866 -15.0357 -15.0357 -14.9613 -14.9613 -14.9301 -14.9301 -10.4775 -10.4775 -10.4548 -10.4548 -7.7072 -7.7072 -7.6990 -7.6990 -6.8579 -6.8579 -6.8519 -6.8519 -6.8105 -6.8105 -6.7937 -6.7937 -5.2766 -5.2766 -4.5409 -4.5409 -3.5419 -3.5419 -3.4676 -3.4676 -2.5205 -2.5205 -2.1328 -2.1328 -2.0039 -2.0039 -1.6674 -1.6674 -1.4886 -1.4886 -1.4366 -1.4366 -1.3758 -1.3758 -1.1508 -1.1508 -0.9614 -0.9614 -0.8254 -0.8254 -0.3038 -0.3038 -0.0008 -0.0008 0.4293 0.4293 0.7211 0.7211 1.1772 1.1772 1.2610 1.2610 1.3977 1.3977 1.5284 1.5284 1.6539 1.6539 1.8348 1.8348 1.9537 1.9537 2.2029 2.2029 2.4748 2.4748 2.6160 2.6160 2.8216 2.8216 3.6926 3.6926 3.9841 3.9841 5.8257 5.8257 6.5500 6.5500 7.3910 7.3910 7.9535 7.9535 8.0909 8.0909 8.2226 8.2226 8.3306 8.3306 8.6478 8.6478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0335 0.1898 ( 11742 PWs) bands (ev): -23.0223 -23.0223 -23.0199 -23.0199 -15.1156 -15.1156 -15.0110 -15.0110 -14.9762 -14.9762 -14.9088 -14.9088 -10.4721 -10.4721 -10.4392 -10.4392 -7.7234 -7.7234 -7.7014 -7.7014 -6.8701 -6.8701 -6.8529 -6.8529 -6.8396 -6.8396 -6.7979 -6.7979 -5.4657 -5.4657 -4.2098 -4.2098 -3.5938 -3.5938 -3.4595 -3.4595 -2.8450 -2.8450 -2.1697 -2.1697 -2.0074 -2.0074 -1.5359 -1.5359 -1.4055 -1.4055 -1.3598 -1.3598 -1.3534 -1.3534 -1.2657 -1.2657 -0.7989 -0.7989 -0.6264 -0.6264 -0.3988 -0.3988 -0.0135 -0.0135 0.3416 0.3416 0.9965 0.9965 1.0099 1.0099 1.3608 1.3608 1.4963 1.4963 1.5690 1.5690 1.7435 1.7435 1.7931 1.7931 1.9282 1.9282 2.2298 2.2298 2.5038 2.5038 2.6186 2.6186 2.6356 2.6356 3.8293 3.8293 3.8958 3.8958 5.8855 5.8855 6.0340 6.0340 7.2646 7.2646 7.4482 7.4482 8.0173 8.0173 8.1538 8.1538 8.1741 8.1741 8.4918 8.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9277 0.9277 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0335 0.4935 ( 11741 PWs) bands (ev): -23.0213 -23.0213 -23.0208 -23.0208 -15.0702 -15.0702 -15.0367 -15.0367 -14.9626 -14.9626 -14.9454 -14.9454 -10.4840 -10.4840 -10.4571 -10.4571 -7.7016 -7.7016 -7.6955 -7.6955 -6.8546 -6.8546 -6.8469 -6.8469 -6.7996 -6.7996 -6.7917 -6.7917 -5.2436 -5.2436 -4.5687 -4.5687 -3.5226 -3.5226 -3.4718 -3.4718 -2.4226 -2.4226 -2.1847 -2.1847 -1.9810 -1.9810 -1.8017 -1.8017 -1.5142 -1.5142 -1.4364 -1.4364 -1.3840 -1.3840 -1.1230 -1.1230 -1.0192 -1.0192 -0.9402 -0.9402 -0.1785 -0.1785 0.0174 0.0174 0.3604 0.3604 0.8920 0.8920 1.2045 1.2045 1.2501 1.2501 1.3854 1.3854 1.4886 1.4886 1.6362 1.6362 1.8433 1.8433 1.9512 1.9512 2.2134 2.2134 2.4806 2.4806 2.5823 2.5823 2.6459 2.6459 3.8609 3.8609 4.0098 4.0098 5.7944 5.7944 6.4273 6.4273 7.4973 7.4973 8.0074 8.0075 8.1148 8.1148 8.2716 8.2716 8.2837 8.2837 8.6872 8.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0335 0.7972 ( 11744 PWs) bands (ev): -23.0212 -23.0212 -23.0209 -23.0209 -15.0578 -15.0578 -15.0114 -15.0114 -14.9902 -14.9902 -14.9569 -14.9569 -10.4897 -10.4897 -10.4651 -10.4651 -7.6936 -7.6936 -7.6905 -7.6905 -6.8457 -6.8457 -6.8421 -6.8421 -6.7909 -6.7909 -6.7829 -6.7829 -5.2062 -5.2062 -4.5544 -4.5544 -3.5007 -3.5007 -3.4769 -3.4769 -2.4342 -2.4342 -2.2386 -2.2386 -1.9987 -1.9987 -1.8311 -1.8311 -1.5777 -1.5777 -1.4027 -1.4027 -1.2968 -1.2968 -1.2336 -1.2336 -1.0599 -1.0599 -1.0146 -1.0146 -0.0309 -0.0309 0.0334 0.0334 0.3730 0.3730 0.8820 0.8820 1.0516 1.0516 1.2970 1.2970 1.3511 1.3511 1.4239 1.4239 1.5921 1.5921 1.8379 1.8379 2.0242 2.0242 2.2383 2.2383 2.4975 2.4975 2.5631 2.5631 2.6662 2.6662 3.8637 3.8637 3.9964 3.9964 5.7801 5.7801 6.5595 6.5595 7.6729 7.6729 8.0821 8.0821 8.3292 8.3293 8.4480 8.4480 8.4698 8.4698 8.5614 8.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0335-0.4176 ( 11738 PWs) bands (ev): -23.0216 -23.0216 -23.0205 -23.0205 -15.0831 -15.0831 -15.0327 -15.0327 -14.9645 -14.9645 -14.9338 -14.9338 -10.4810 -10.4810 -10.4525 -10.4525 -7.7071 -7.7071 -7.6971 -7.6971 -6.8592 -6.8592 -6.8489 -6.8489 -6.8092 -6.8092 -6.7927 -6.7927 -5.2907 -5.2907 -4.5214 -4.5214 -3.5393 -3.5393 -3.4677 -3.4677 -2.5024 -2.5024 -2.1271 -2.1271 -2.0075 -2.0075 -1.7191 -1.7191 -1.4818 -1.4818 -1.4679 -1.4679 -1.3765 -1.3765 -1.1587 -1.1587 -0.9602 -0.9602 -0.8676 -0.8676 -0.2517 -0.2517 0.0107 0.0107 0.3551 0.3551 0.9074 0.9074 1.1984 1.1984 1.2745 1.2745 1.4114 1.4114 1.5294 1.5294 1.6614 1.6614 1.8380 1.8380 1.9175 1.9175 2.2089 2.2089 2.4765 2.4765 2.5916 2.5916 2.6400 2.6400 3.8575 3.8575 3.9968 3.9968 5.8115 5.8115 6.3378 6.3378 7.4218 7.4218 7.9648 7.9648 8.0074 8.0074 8.1633 8.1633 8.2404 8.2404 8.6890 8.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0335-0.1139 ( 11749 PWs) bands (ev): -23.0225 -23.0225 -23.0197 -23.0197 -15.1217 -15.1217 -15.0031 -15.0031 -14.9818 -14.9818 -14.9045 -14.9045 -10.4702 -10.4702 -10.4363 -10.4363 -7.7268 -7.7268 -7.7023 -7.7023 -6.8714 -6.8714 -6.8537 -6.8537 -6.8467 -6.8467 -6.7994 -6.7994 -5.5045 -5.5045 -4.0973 -4.0973 -3.6100 -3.6100 -3.4592 -3.4592 -2.9563 -2.9563 -2.1874 -2.1874 -2.0107 -2.0107 -1.5459 -1.5459 -1.3663 -1.3663 -1.3498 -1.3498 -1.3048 -1.3048 -1.2810 -1.2810 -0.7667 -0.7667 -0.5833 -0.5833 -0.3957 -0.3957 -0.0236 -0.0236 0.3384 0.3384 0.9500 0.9500 1.0404 1.0404 1.3489 1.3489 1.5065 1.5065 1.5579 1.5579 1.7614 1.7614 1.8002 1.8002 1.9453 1.9453 2.2397 2.2397 2.5184 2.5184 2.6206 2.6206 2.6426 2.6426 3.8108 3.8108 3.8719 3.8719 5.9015 5.9015 5.9647 5.9647 7.2414 7.2414 7.3432 7.3432 8.0404 8.0404 8.1278 8.1278 8.2114 8.2114 8.4107 8.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 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 0.2188 0.3796 ( 11729 PWs) bands (ev): -23.0219 -23.0219 -23.0203 -23.0203 -15.0966 -15.0966 -15.0035 -15.0035 -14.9898 -14.9898 -14.9238 -14.9238 -10.4777 -10.4777 -10.4546 -10.4546 -7.7099 -7.7099 -7.6959 -7.6959 -6.8561 -6.8561 -6.8472 -6.8472 -6.8204 -6.8204 -6.7908 -6.7908 -5.3380 -5.3380 -4.3957 -4.3957 -3.5637 -3.5637 -3.4656 -3.4656 -2.6612 -2.6612 -2.1187 -2.1187 -2.0580 -2.0580 -1.6570 -1.6570 -1.4450 -1.4450 -1.4120 -1.4120 -1.3193 -1.3193 -1.2407 -1.2407 -0.9076 -0.9076 -0.8456 -0.8456 -0.2376 -0.2376 0.0136 0.0136 0.4274 0.4274 0.7718 0.7718 1.1388 1.1388 1.1863 1.1863 1.4130 1.4130 1.4699 1.4699 1.6434 1.6434 1.8502 1.8502 1.9988 1.9988 2.2275 2.2275 2.4999 2.4999 2.6407 2.6407 2.8046 2.8046 3.6813 3.6813 3.9410 3.9410 5.8398 5.8398 6.5022 6.5022 7.4041 7.4041 8.0324 8.0324 8.0633 8.0633 8.2966 8.2966 8.3565 8.3566 8.4740 8.4740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3170 0.3170 0.0000 0.0000 0.0000 0.0000 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 0.2188 0.6833 ( 11749 PWs) bands (ev): -23.0211 -23.0211 -23.0210 -23.0210 -15.0378 -15.0378 -15.0070 -15.0070 -14.9910 -14.9910 -14.9813 -14.9813 -10.4916 -10.4916 -10.4698 -10.4698 -7.6894 -7.6894 -7.6880 -7.6880 -6.8425 -6.8425 -6.8411 -6.8411 -6.7815 -6.7815 -6.7799 -6.7799 -5.1954 -5.1954 -4.5463 -4.5463 -3.4817 -3.4817 -3.4791 -3.4791 -2.4056 -2.4056 -2.3202 -2.3202 -1.9099 -1.9099 -1.8833 -1.8833 -1.6522 -1.6522 -1.3529 -1.3529 -1.3389 -1.3389 -1.1906 -1.1906 -1.1311 -1.1311 -1.1020 -1.1020 0.0462 0.0462 0.0638 0.0638 0.4625 0.4625 0.8281 0.8281 1.1105 1.1105 1.2056 1.2056 1.3449 1.3449 1.3815 1.3815 1.5213 1.5213 1.9436 1.9436 1.9638 1.9638 2.2513 2.2513 2.5455 2.5455 2.6375 2.6375 2.7947 2.7947 3.6447 3.6447 3.9729 3.9729 5.7422 5.7422 6.6056 6.6056 7.8560 7.8560 8.1893 8.1893 8.2897 8.2897 8.3061 8.3061 8.4503 8.4503 8.4634 8.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 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 0.2188 0.9870 ( 11740 PWs) bands (ev): -23.0214 -23.0214 -23.0207 -23.0207 -15.0656 -15.0656 -15.0095 -15.0095 -14.9906 -14.9906 -14.9501 -14.9501 -10.4863 -10.4863 -10.4641 -10.4641 -7.6972 -7.6972 -7.6910 -7.6910 -6.8480 -6.8480 -6.8433 -6.8433 -6.7964 -6.7964 -6.7841 -6.7841 -5.2324 -5.2324 -4.5329 -4.5329 -3.5144 -3.5144 -3.4723 -3.4723 -2.4616 -2.4616 -2.2017 -2.2017 -2.0075 -2.0075 -1.8298 -1.8298 -1.5434 -1.5434 -1.4008 -1.4008 -1.3328 -1.3328 -1.1977 -1.1977 -1.0319 -1.0319 -1.0237 -1.0237 -0.0744 -0.0744 0.0456 0.0456 0.4503 0.4503 0.7910 0.7910 1.1460 1.1460 1.2782 1.2782 1.3063 1.3063 1.4207 1.4207 1.5662 1.5662 1.9038 1.9038 1.9745 1.9745 2.2346 2.2346 2.5162 2.5162 2.6327 2.6327 2.8034 2.8034 3.6629 3.6629 3.9743 3.9743 5.7739 5.7739 6.5833 6.5833 7.6166 7.6166 8.0717 8.0717 8.3039 8.3039 8.3215 8.3215 8.5033 8.5033 8.5096 8.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0386 0.0386 0.0000 0.0000 0.0000 0.0000 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 0.2188-0.2278 ( 11733 PWs) bands (ev): -23.0224 -23.0224 -23.0198 -23.0198 -15.1206 -15.1206 -14.9967 -14.9967 -14.9890 -14.9890 -14.9052 -14.9052 -10.4693 -10.4693 -10.4449 -10.4449 -7.7228 -7.7228 -7.7009 -7.7009 -6.8639 -6.8639 -6.8516 -6.8516 -6.8441 -6.8441 -6.7973 -6.7973 -5.4615 -5.4615 -4.1236 -4.1236 -3.6087 -3.6087 -3.4614 -3.4614 -2.9663 -2.9663 -2.2035 -2.2035 -2.0165 -2.0165 -1.4715 -1.4715 -1.4096 -1.4096 -1.3324 -1.3324 -1.2842 -1.2842 -1.2748 -1.2748 -0.7871 -0.7871 -0.6296 -0.6296 -0.3613 -0.3613 -0.0265 -0.0265 0.4035 0.4035 0.7846 0.7846 0.9589 0.9589 1.1911 1.1911 1.4212 1.4212 1.4921 1.4921 1.7290 1.7290 1.8699 1.8699 2.0386 2.0386 2.2412 2.2412 2.5227 2.5227 2.6603 2.6603 2.7912 2.7912 3.6888 3.6888 3.8680 3.8680 5.9187 5.9187 6.3788 6.3788 7.2673 7.2673 7.6428 7.6428 8.1381 8.1381 8.2626 8.2626 8.3409 8.3409 8.3998 8.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 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 0.2188 0.0759 ( 11733 PWs) bands (ev): -23.0227 -23.0227 -23.0196 -23.0196 -15.1336 -15.1336 -14.9924 -14.9924 -14.9885 -14.9885 -14.8957 -14.8957 -10.4642 -10.4642 -10.4388 -10.4388 -7.7310 -7.7310 -7.7039 -7.7039 -6.8684 -6.8684 -6.8603 -6.8603 -6.8528 -6.8528 -6.8013 -6.8013 -5.5378 -5.5378 -3.7725 -3.7725 -3.6345 -3.6345 -3.4595 -3.4595 -3.3362 -3.3362 -2.2499 -2.2499 -2.0089 -2.0089 -1.4831 -1.4831 -1.3239 -1.3239 -1.3133 -1.3133 -1.2445 -1.2445 -1.2141 -1.2141 -0.7111 -0.7111 -0.4535 -0.4535 -0.4151 -0.4151 -0.0639 -0.0639 0.3876 0.3876 0.8036 0.8036 0.8161 0.8161 1.1706 1.1706 1.3520 1.3520 1.5335 1.5335 1.7759 1.7759 1.9139 1.9139 2.0834 2.0834 2.2579 2.2579 2.5519 2.5519 2.6848 2.6848 2.7695 2.7695 3.6879 3.6879 3.8059 3.8059 5.9705 5.9705 6.2887 6.2887 7.2037 7.2037 7.4095 7.4095 8.2139 8.2139 8.2384 8.2384 8.3436 8.3436 8.3555 8.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5379-0.1898 ( 11743 PWs) bands (ev): -23.0211 -23.0211 -23.0210 -23.0210 -15.0607 -15.0607 -15.0351 -15.0351 -14.9645 -14.9645 -14.9553 -14.9553 -10.4867 -10.4867 -10.4609 -10.4609 -7.6971 -7.6971 -7.6938 -7.6938 -6.8505 -6.8505 -6.8448 -6.8448 -6.7916 -6.7916 -6.7911 -6.7911 -5.2170 -5.2170 -4.5795 -4.5795 -3.5103 -3.5103 -3.4749 -3.4749 -2.3749 -2.3749 -2.2542 -2.2542 -1.9613 -1.9613 -1.8462 -1.8462 -1.5428 -1.5428 -1.4047 -1.4047 -1.3844 -1.3844 -1.1243 -1.1243 -1.0439 -1.0439 -0.9979 -0.9979 -0.1103 -0.1103 0.0236 0.0236 0.3659 0.3659 0.8835 0.8835 1.1422 1.1422 1.2755 1.2755 1.3666 1.3666 1.4558 1.4558 1.6146 1.6146 1.8399 1.8399 1.9878 1.9878 2.2225 2.2225 2.4870 2.4870 2.5726 2.5726 2.6556 2.6556 3.8590 3.8590 4.0128 4.0128 5.7850 5.7850 6.4946 6.4946 7.5735 7.5735 8.0369 8.0369 8.1723 8.1723 8.3224 8.3224 8.4691 8.4691 8.6686 8.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5379 0.1139 ( 11759 PWs) bands (ev): -23.0213 -23.0213 -23.0208 -23.0208 -15.0582 -15.0582 -15.0244 -15.0244 -14.9760 -14.9760 -14.9573 -14.9573 -10.4886 -10.4886 -10.4622 -10.4622 -7.6963 -7.6963 -7.6911 -7.6911 -6.8495 -6.8495 -6.8426 -6.8426 -6.7918 -6.7918 -6.7860 -6.7860 -5.2242 -5.2242 -4.5529 -4.5529 -3.5108 -3.5108 -3.4708 -3.4708 -2.3874 -2.3874 -2.2686 -2.2686 -1.9454 -1.9454 -1.8721 -1.8721 -1.5590 -1.5590 -1.4040 -1.4040 -1.3907 -1.3907 -1.1263 -1.1263 -1.0543 -1.0543 -1.0357 -1.0357 -0.0676 -0.0676 0.0454 0.0454 0.3629 0.3629 0.9301 0.9301 1.1399 1.1399 1.2927 1.2927 1.3402 1.3402 1.4295 1.4295 1.5988 1.5988 1.8470 1.8470 1.9843 1.9843 2.2322 2.2322 2.5027 2.5027 2.5743 2.5743 2.6567 2.6567 3.8319 3.8319 4.0154 4.0154 5.7744 5.7744 6.4470 6.4470 7.6373 7.6373 8.0874 8.0874 8.1948 8.1948 8.2863 8.2863 8.4376 8.4377 8.6250 8.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5379 0.4176 ( 11733 PWs) bands (ev): -23.0217 -23.0217 -23.0205 -23.0205 -15.0954 -15.0954 -15.0269 -15.0269 -14.9680 -14.9680 -14.9232 -14.9232 -10.4776 -10.4776 -10.4546 -10.4546 -7.7085 -7.7085 -7.6988 -7.6988 -6.8554 -6.8554 -6.8516 -6.8516 -6.8165 -6.8165 -6.7925 -6.7925 -5.2913 -5.2913 -4.4858 -4.4858 -3.5523 -3.5523 -3.4664 -3.4664 -2.6110 -2.6110 -2.1592 -2.1592 -2.0110 -2.0110 -1.6100 -1.6100 -1.4545 -1.4545 -1.3982 -1.3982 -1.3619 -1.3619 -1.1674 -1.1674 -0.9307 -0.9307 -0.7947 -0.7947 -0.3215 -0.3215 -0.0073 -0.0073 0.3696 0.3696 0.7455 0.7455 1.1306 1.1306 1.1591 1.1591 1.4300 1.4300 1.4461 1.4461 1.6925 1.6925 1.8575 1.8575 2.0139 2.0139 2.2112 2.2112 2.4533 2.4533 2.5881 2.5881 2.6638 2.6638 3.9395 3.9395 3.9682 3.9682 5.8556 5.8556 6.6465 6.6465 7.3689 7.3689 8.0285 8.0285 8.1716 8.1716 8.3759 8.3759 8.4786 8.4786 8.6735 8.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3420 0.3420 0.0591 0.0591 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5379-0.7972 ( 11740 PWs) bands (ev): -23.0224 -23.0224 -23.0198 -23.0198 -15.1245 -15.1245 -14.9961 -14.9961 -14.9889 -14.9889 -14.9020 -14.9020 -10.4691 -10.4691 -10.4484 -10.4484 -7.7219 -7.7219 -7.7009 -7.7009 -6.8590 -6.8590 -6.8514 -6.8514 -6.8455 -6.8455 -6.7967 -6.7967 -5.4440 -5.4440 -4.0737 -4.0737 -3.6156 -3.6156 -3.4610 -3.4610 -3.0625 -3.0625 -2.2394 -2.2394 -2.0118 -2.0118 -1.3935 -1.3935 -1.3658 -1.3658 -1.3067 -1.3067 -1.2828 -1.2828 -1.2627 -1.2627 -0.7783 -0.7783 -0.5858 -0.5858 -0.3926 -0.3926 -0.0399 -0.0399 0.3705 0.3705 0.6784 0.6784 0.9142 0.9142 1.0841 1.0841 1.3049 1.3049 1.4986 1.4986 1.7323 1.7323 1.9359 1.9359 2.0983 2.0983 2.2462 2.2462 2.4600 2.4600 2.6074 2.6074 2.6980 2.6980 3.8512 3.8512 3.9793 3.9793 5.9575 5.9575 6.6667 6.6667 7.2597 7.2597 7.9521 7.9521 8.2810 8.2810 8.3694 8.3694 8.4221 8.4221 8.4809 8.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0270 0.0270 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5379-0.4935 ( 11743 PWs) bands (ev): -23.0219 -23.0219 -23.0202 -23.0202 -15.1065 -15.1065 -15.0195 -15.0195 -14.9719 -14.9719 -14.9148 -14.9148 -10.4746 -10.4746 -10.4524 -10.4524 -7.7133 -7.7133 -7.6996 -7.6996 -6.8575 -6.8575 -6.8520 -6.8520 -6.8259 -6.8259 -6.7936 -6.7936 -5.3428 -5.3428 -4.3819 -4.3819 -3.5711 -3.5711 -3.4630 -3.4630 -2.7361 -2.7361 -2.1864 -2.1864 -2.0058 -2.0058 -1.5040 -1.5040 -1.4184 -1.4184 -1.3951 -1.3951 -1.3503 -1.3503 -1.1917 -1.1917 -0.8802 -0.8802 -0.7130 -0.7130 -0.3757 -0.3757 -0.0147 -0.0147 0.3698 0.3698 0.7147 0.7147 1.0685 1.0685 1.1468 1.1468 1.3917 1.3917 1.4554 1.4554 1.7101 1.7101 1.8873 1.8873 2.0334 2.0334 2.2193 2.2193 2.4548 2.4548 2.5958 2.5958 2.6717 2.6717 3.9305 3.9305 3.9614 3.9614 5.8886 5.8886 6.6673 6.6673 7.3225 7.3225 8.0726 8.0726 8.1906 8.1906 8.2915 8.2915 8.4294 8.4294 8.6685 8.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5005 0.5005 0.0939 0.0939 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2857-0.0000 ( 11743 PWs) bands (ev): -23.0220 -23.0220 -23.0202 -23.0202 -15.0971 -15.0971 -14.9995 -14.9995 -14.9930 -14.9930 -14.9238 -14.9238 -10.4807 -10.4807 -10.4460 -10.4460 -7.7132 -7.7132 -7.6962 -7.6962 -6.8624 -6.8624 -6.8471 -6.8471 -6.8229 -6.8229 -6.7923 -6.7923 -5.3853 -5.3853 -4.3549 -4.3549 -3.5739 -3.5739 -3.4618 -3.4618 -2.6497 -2.6497 -2.0896 -2.0896 -2.0579 -2.0579 -1.6578 -1.6578 -1.5192 -1.5192 -1.3968 -1.3968 -1.3893 -1.3893 -1.2016 -1.2016 -0.8885 -0.8885 -0.8379 -0.8379 -0.2397 -0.2397 0.0276 0.0276 0.3089 0.3089 1.1294 1.1294 1.1493 1.1493 1.3063 1.3063 1.4612 1.4612 1.5187 1.5187 1.7470 1.7470 1.7642 1.7642 1.9230 1.9230 2.2280 2.2280 2.3669 2.3669 2.5207 2.5207 2.6281 2.6281 3.8887 3.8887 4.0790 4.0790 5.8326 5.8326 5.9975 5.9975 7.3962 7.3962 7.6823 7.6823 8.0723 8.0724 8.0876 8.0876 8.2905 8.2905 8.4339 8.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 0.9560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2857 0.3037 ( 11731 PWs) bands (ev): -23.0214 -23.0214 -23.0207 -23.0207 -15.0806 -15.0806 -15.0460 -15.0460 -14.9520 -14.9520 -14.9351 -14.9351 -10.4808 -10.4808 -10.4496 -10.4496 -7.7075 -7.7075 -7.7000 -7.7000 -6.8618 -6.8618 -6.8519 -6.8519 -6.8065 -6.8065 -6.7967 -6.7967 -5.2705 -5.2705 -4.5776 -4.5776 -3.5355 -3.5355 -3.4687 -3.4687 -2.4684 -2.4684 -2.1086 -2.1086 -1.9911 -1.9911 -1.6727 -1.6727 -1.5212 -1.5212 -1.4807 -1.4807 -1.3721 -1.3721 -1.1357 -1.1357 -0.9670 -0.9670 -0.8145 -0.8145 -0.3315 -0.3315 -0.0030 -0.0030 0.3134 0.3134 0.9607 0.9607 1.1905 1.1905 1.2626 1.2626 1.4415 1.4415 1.5799 1.5799 1.7276 1.7276 1.7961 1.7961 1.9408 1.9408 2.1937 2.1937 2.3593 2.3593 2.4948 2.4948 2.6177 2.6177 3.9938 3.9938 4.0771 4.0771 5.8173 5.8173 6.2877 6.2877 7.3763 7.3763 7.9585 7.9585 7.9718 7.9718 8.0957 8.0957 8.2613 8.2613 8.8059 8.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2857 0.6074 ( 11732 PWs) bands (ev): -23.0216 -23.0216 -23.0205 -23.0205 -15.0917 -15.0917 -15.0237 -15.0237 -14.9723 -14.9723 -14.9262 -14.9262 -10.4811 -10.4811 -10.4556 -10.4556 -7.7057 -7.7057 -7.6974 -7.6974 -6.8525 -6.8525 -6.8494 -6.8494 -6.8134 -6.8134 -6.7908 -6.7908 -5.2693 -5.2693 -4.5013 -4.5013 -3.5479 -3.5479 -3.4680 -3.4680 -2.5922 -2.5922 -2.1568 -2.1568 -2.0239 -2.0239 -1.6568 -1.6568 -1.4565 -1.4565 -1.3824 -1.3824 -1.3528 -1.3528 -1.1725 -1.1725 -0.9390 -0.9390 -0.8428 -0.8428 -0.2739 -0.2739 -0.0052 -0.0052 0.3119 0.3119 0.8300 0.8300 1.0868 1.0868 1.1637 1.1637 1.4256 1.4256 1.4385 1.4385 1.6899 1.6899 1.8615 1.8615 2.0420 2.0420 2.2154 2.2154 2.3437 2.3437 2.5298 2.5298 2.6621 2.6621 3.9603 3.9603 4.1097 4.1097 5.8529 5.8529 6.6392 6.6392 7.4025 7.4025 8.0635 8.0635 8.2148 8.2148 8.4424 8.4424 8.6856 8.6856 8.6948 8.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0669-0.3796 ( 11752 PWs) bands (ev): -23.0211 -23.0211 -23.0211 -23.0211 -15.0770 -15.0770 -15.0511 -15.0511 -14.9472 -14.9472 -14.9385 -14.9385 -10.4773 -10.4773 -10.4549 -10.4549 -7.7034 -7.7034 -7.7031 -7.7031 -6.8566 -6.8566 -6.8562 -6.8562 -6.8005 -6.8005 -6.8003 -6.8003 -5.2355 -5.2355 -4.6212 -4.6212 -3.5309 -3.5309 -3.4706 -3.4706 -2.4477 -2.4477 -2.1168 -2.1168 -1.9881 -1.9881 -1.6741 -1.6741 -1.5400 -1.5400 -1.4303 -1.4303 -1.3966 -1.3966 -1.0882 -1.0882 -1.0147 -1.0147 -0.8130 -0.8130 -0.3428 -0.3428 -0.0063 -0.0063 0.4297 0.4297 0.7006 0.7006 1.1954 1.1954 1.2892 1.2892 1.3911 1.3911 1.5987 1.5987 1.6444 1.6444 1.8064 1.8064 1.9327 1.9327 2.1892 2.1892 2.4575 2.4575 2.6086 2.6086 2.8289 2.8289 3.6983 3.6983 4.0070 4.0070 5.8177 5.8177 6.5771 6.5771 7.3839 7.3839 7.9072 7.9072 8.0565 8.0565 8.3403 8.3403 8.4061 8.4061 8.4499 8.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 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 0.0669-0.0759 ( 11731 PWs) bands (ev): -23.0218 -23.0218 -23.0203 -23.0203 -15.0956 -15.0956 -15.0103 -15.0103 -14.9835 -14.9835 -14.9243 -14.9243 -10.4777 -10.4777 -10.4547 -10.4547 -7.7096 -7.7096 -7.6963 -7.6963 -6.8565 -6.8565 -6.8479 -6.8479 -6.8191 -6.8191 -6.7910 -6.7910 -5.3304 -5.3304 -4.4153 -4.4153 -3.5627 -3.5627 -3.4648 -3.4648 -2.6414 -2.6414 -2.1248 -2.1248 -2.0461 -2.0461 -1.6571 -1.6571 -1.4442 -1.4442 -1.4219 -1.4219 -1.3334 -1.3334 -1.2231 -1.2231 -0.9145 -0.9145 -0.8425 -0.8425 -0.2473 -0.2473 0.0111 0.0111 0.4279 0.4279 0.7630 0.7630 1.1453 1.1453 1.1976 1.1976 1.4107 1.4107 1.4760 1.4760 1.6456 1.6456 1.8507 1.8507 1.9913 1.9913 2.2240 2.2240 2.4986 2.4986 2.6342 2.6342 2.8073 2.8073 3.6825 3.6825 3.9479 3.9479 5.8378 5.8378 6.5089 6.5089 7.4023 7.4023 8.0287 8.0287 8.0650 8.0650 8.2889 8.2889 8.3049 8.3049 8.5475 8.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 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 0.0669 0.2278 ( 11747 PWs) bands (ev): -23.0215 -23.0215 -23.0206 -23.0206 -15.0866 -15.0866 -15.0357 -15.0357 -14.9613 -14.9613 -14.9301 -14.9301 -10.4775 -10.4775 -10.4548 -10.4548 -7.7072 -7.7072 -7.6990 -7.6990 -6.8579 -6.8579 -6.8519 -6.8519 -6.8105 -6.8105 -6.7937 -6.7937 -5.2766 -5.2766 -4.5409 -4.5409 -3.5419 -3.5419 -3.4676 -3.4676 -2.5205 -2.5205 -2.1328 -2.1328 -2.0039 -2.0039 -1.6674 -1.6674 -1.4886 -1.4886 -1.4366 -1.4366 -1.3758 -1.3758 -1.1508 -1.1508 -0.9614 -0.9614 -0.8254 -0.8254 -0.3038 -0.3038 -0.0008 -0.0008 0.4293 0.4293 0.7211 0.7211 1.1772 1.1772 1.2610 1.2610 1.3977 1.3977 1.5284 1.5284 1.6539 1.6539 1.8348 1.8348 1.9537 1.9537 2.2029 2.2029 2.4748 2.4748 2.6160 2.6160 2.8216 2.8216 3.6926 3.6926 3.9841 3.9841 5.8257 5.8257 6.5500 6.5500 7.3910 7.3910 7.9535 7.9535 8.0909 8.0909 8.2226 8.2226 8.3306 8.3306 8.6477 8.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.1898 ( 11743 PWs) bands (ev): -23.0211 -23.0211 -23.0210 -23.0210 -15.0607 -15.0607 -15.0351 -15.0351 -14.9645 -14.9645 -14.9553 -14.9553 -10.4867 -10.4867 -10.4609 -10.4609 -7.6971 -7.6971 -7.6938 -7.6938 -6.8505 -6.8505 -6.8448 -6.8448 -6.7916 -6.7916 -6.7911 -6.7911 -5.2170 -5.2170 -4.5795 -4.5795 -3.5103 -3.5103 -3.4749 -3.4749 -2.3749 -2.3749 -2.2542 -2.2542 -1.9613 -1.9613 -1.8462 -1.8462 -1.5428 -1.5428 -1.4047 -1.4047 -1.3844 -1.3844 -1.1243 -1.1243 -1.0439 -1.0439 -0.9979 -0.9979 -0.1103 -0.1103 0.0236 0.0236 0.3659 0.3659 0.8835 0.8835 1.1422 1.1422 1.2755 1.2755 1.3666 1.3666 1.4558 1.4558 1.6146 1.6146 1.8399 1.8399 1.9878 1.9878 2.2225 2.2225 2.4870 2.4870 2.5726 2.5726 2.6556 2.6556 3.8590 3.8590 4.0128 4.0128 5.7850 5.7850 6.4946 6.4946 7.5735 7.5735 8.0369 8.0369 8.1722 8.1723 8.3224 8.3224 8.4691 8.4691 8.6686 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.1139 ( 11759 PWs) bands (ev): -23.0213 -23.0213 -23.0208 -23.0208 -15.0582 -15.0582 -15.0244 -15.0244 -14.9760 -14.9760 -14.9573 -14.9573 -10.4886 -10.4886 -10.4622 -10.4622 -7.6963 -7.6963 -7.6911 -7.6911 -6.8495 -6.8495 -6.8426 -6.8426 -6.7918 -6.7918 -6.7860 -6.7860 -5.2242 -5.2242 -4.5529 -4.5529 -3.5108 -3.5108 -3.4708 -3.4708 -2.3874 -2.3874 -2.2686 -2.2686 -1.9454 -1.9454 -1.8721 -1.8721 -1.5590 -1.5590 -1.4040 -1.4040 -1.3907 -1.3907 -1.1263 -1.1263 -1.0543 -1.0543 -1.0357 -1.0357 -0.0676 -0.0676 0.0454 0.0454 0.3629 0.3629 0.9301 0.9301 1.1399 1.1399 1.2927 1.2927 1.3402 1.3402 1.4295 1.4295 1.5988 1.5988 1.8470 1.8470 1.9843 1.9843 2.2322 2.2322 2.5027 2.5027 2.5743 2.5743 2.6567 2.6567 3.8319 3.8319 4.0154 4.0154 5.7744 5.7744 6.4470 6.4470 7.6373 7.6373 8.0874 8.0874 8.1948 8.1948 8.2863 8.2863 8.4376 8.4376 8.6250 8.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 0.3191 0.4176 ( 11733 PWs) bands (ev): -23.0217 -23.0217 -23.0205 -23.0205 -15.0954 -15.0954 -15.0269 -15.0269 -14.9680 -14.9680 -14.9232 -14.9232 -10.4776 -10.4776 -10.4546 -10.4546 -7.7085 -7.7085 -7.6988 -7.6988 -6.8554 -6.8554 -6.8516 -6.8516 -6.8165 -6.8165 -6.7925 -6.7925 -5.2913 -5.2913 -4.4858 -4.4858 -3.5523 -3.5523 -3.4664 -3.4664 -2.6110 -2.6110 -2.1592 -2.1592 -2.0110 -2.0110 -1.6100 -1.6100 -1.4545 -1.4545 -1.3982 -1.3982 -1.3619 -1.3619 -1.1674 -1.1674 -0.9307 -0.9307 -0.7947 -0.7947 -0.3215 -0.3215 -0.0073 -0.0073 0.3696 0.3696 0.7455 0.7455 1.1306 1.1306 1.1591 1.1591 1.4300 1.4300 1.4461 1.4461 1.6925 1.6925 1.8575 1.8575 2.0139 2.0139 2.2112 2.2112 2.4533 2.4533 2.5881 2.5881 2.6638 2.6638 3.9395 3.9395 3.9682 3.9682 5.8556 5.8556 6.6465 6.6465 7.3689 7.3689 8.0285 8.0285 8.1716 8.1716 8.3759 8.3759 8.4786 8.4786 8.6735 8.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3420 0.3420 0.0591 0.0591 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.7972 ( 11740 PWs) bands (ev): -23.0224 -23.0224 -23.0198 -23.0198 -15.1245 -15.1245 -14.9961 -14.9961 -14.9889 -14.9889 -14.9020 -14.9020 -10.4691 -10.4691 -10.4484 -10.4484 -7.7219 -7.7219 -7.7009 -7.7009 -6.8590 -6.8590 -6.8514 -6.8514 -6.8455 -6.8455 -6.7967 -6.7967 -5.4440 -5.4440 -4.0737 -4.0737 -3.6156 -3.6156 -3.4610 -3.4610 -3.0625 -3.0625 -2.2394 -2.2394 -2.0118 -2.0118 -1.3935 -1.3935 -1.3658 -1.3658 -1.3067 -1.3067 -1.2828 -1.2828 -1.2627 -1.2627 -0.7783 -0.7783 -0.5858 -0.5858 -0.3926 -0.3926 -0.0399 -0.0399 0.3705 0.3705 0.6784 0.6784 0.9142 0.9142 1.0841 1.0841 1.3049 1.3049 1.4986 1.4986 1.7323 1.7323 1.9359 1.9359 2.0983 2.0983 2.2462 2.2462 2.4600 2.4600 2.6074 2.6074 2.6980 2.6980 3.8512 3.8512 3.9793 3.9793 5.9575 5.9575 6.6667 6.6667 7.2597 7.2597 7.9521 7.9521 8.2810 8.2810 8.3694 8.3694 8.4221 8.4221 8.4809 8.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0270 0.0270 0.0000 0.0000 0.0000 0.0000 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 0.3191-0.4935 ( 11743 PWs) bands (ev): -23.0219 -23.0219 -23.0202 -23.0202 -15.1065 -15.1065 -15.0195 -15.0195 -14.9719 -14.9719 -14.9148 -14.9148 -10.4746 -10.4746 -10.4524 -10.4524 -7.7133 -7.7133 -7.6996 -7.6996 -6.8575 -6.8575 -6.8520 -6.8520 -6.8259 -6.8259 -6.7936 -6.7936 -5.3428 -5.3428 -4.3819 -4.3819 -3.5711 -3.5711 -3.4630 -3.4630 -2.7361 -2.7361 -2.1864 -2.1864 -2.0058 -2.0058 -1.5040 -1.5040 -1.4184 -1.4184 -1.3951 -1.3951 -1.3503 -1.3503 -1.1917 -1.1917 -0.8802 -0.8802 -0.7130 -0.7130 -0.3757 -0.3757 -0.0147 -0.0147 0.3698 0.3698 0.7147 0.7147 1.0685 1.0685 1.1468 1.1468 1.3917 1.3917 1.4554 1.4554 1.7101 1.7101 1.8873 1.8873 2.0334 2.0334 2.2193 2.2193 2.4548 2.4548 2.5958 2.5958 2.6717 2.6717 3.9305 3.9305 3.9614 3.9614 5.8886 5.8886 6.6673 6.6673 7.3225 7.3225 8.0726 8.0726 8.1906 8.1906 8.2915 8.2915 8.4294 8.4294 8.6685 8.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5005 0.5005 0.0939 0.0939 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4375-0.7592 ( 11774 PWs) bands (ev): -23.0211 -23.0211 -23.0209 -23.0209 -15.0336 -15.0336 -14.9982 -14.9982 -14.9947 -14.9947 -14.9908 -14.9908 -10.4957 -10.4957 -10.4672 -10.4672 -7.6893 -7.6893 -7.6867 -7.6867 -6.8443 -6.8443 -6.8384 -6.8384 -6.7795 -6.7795 -6.7793 -6.7793 -5.1979 -5.1979 -4.5364 -4.5364 -3.4913 -3.4913 -3.4659 -3.4659 -2.4192 -2.4192 -2.3169 -2.3169 -1.9273 -1.9273 -1.8417 -1.8417 -1.6721 -1.6721 -1.4396 -1.4396 -1.2821 -1.2821 -1.2486 -1.2486 -1.1451 -1.1451 -1.0064 -1.0064 0.0353 0.0353 0.0911 0.0911 0.2964 0.2964 0.9980 0.9980 1.0593 1.0593 1.3368 1.3368 1.3582 1.3582 1.4136 1.4136 1.6546 1.6546 1.7225 1.7225 2.0360 2.0360 2.2537 2.2537 2.3507 2.3507 2.5446 2.5446 2.6706 2.6706 3.8895 3.8895 4.1040 4.1040 5.7789 5.7789 6.3729 6.3729 7.9112 7.9112 8.1648 8.1648 8.2977 8.2977 8.3478 8.3478 8.3793 8.3793 8.6039 8.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4375-0.4555 ( 11738 PWs) bands (ev): -23.0215 -23.0215 -23.0206 -23.0206 -15.0813 -15.0813 -15.0077 -15.0077 -14.9902 -14.9902 -14.9358 -14.9358 -10.4857 -10.4857 -10.4599 -10.4599 -7.7005 -7.7005 -7.6934 -7.6934 -6.8482 -6.8482 -6.8444 -6.8444 -6.8062 -6.8062 -6.7863 -6.7863 -5.2438 -5.2438 -4.5108 -4.5108 -3.5303 -3.5303 -3.4729 -3.4729 -2.5551 -2.5551 -2.1127 -2.1127 -2.0897 -2.0897 -1.7471 -1.7471 -1.4841 -1.4841 -1.3955 -1.3955 -1.2802 -1.2802 -1.2576 -1.2576 -0.9505 -0.9505 -0.9388 -0.9388 -0.1550 -0.1550 0.0115 0.0115 0.3112 0.3112 0.8777 0.8777 1.0266 1.0266 1.2213 1.2213 1.4066 1.4066 1.4474 1.4474 1.6657 1.6657 1.8240 1.8240 2.0567 2.0567 2.2290 2.2290 2.3439 2.3439 2.5158 2.5158 2.6757 2.6757 3.9482 3.9482 4.1001 4.1001 5.8337 5.8337 6.6046 6.6046 7.5049 7.5049 8.0719 8.0719 8.3828 8.3828 8.5205 8.5207 8.5470 8.5470 8.5807 8.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2143 0.2143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4375-0.1518 ( 11756 PWs) bands (ev): -23.0224 -23.0224 -23.0198 -23.0198 -15.1284 -15.1284 -14.9946 -14.9946 -14.9891 -14.9891 -14.8991 -14.8991 -10.4694 -10.4694 -10.4481 -10.4481 -7.7228 -7.7228 -7.7012 -7.7012 -6.8570 -6.8570 -6.8520 -6.8520 -6.8483 -6.8483 -6.7970 -6.7970 -5.4498 -5.4498 -3.9858 -3.9858 -3.6205 -3.6205 -3.4610 -3.4610 -3.1763 -3.1763 -2.2626 -2.2626 -2.0100 -2.0100 -1.3542 -1.3542 -1.3263 -1.3263 -1.2802 -1.2802 -1.2722 -1.2722 -1.2663 -1.2663 -0.7594 -0.7594 -0.5413 -0.5413 -0.4089 -0.4089 -0.0513 -0.0513 0.3054 0.3054 0.6877 0.6877 0.8664 0.8664 1.0375 1.0375 1.2447 1.2447 1.5111 1.5111 1.7344 1.7344 1.9664 1.9664 2.1286 2.1286 2.2528 2.2528 2.3327 2.3327 2.5989 2.5989 2.7149 2.7149 3.8318 3.8318 4.1471 4.1471 5.9856 5.9856 6.7763 6.7763 7.2481 7.2481 8.0951 8.0951 8.3968 8.3970 8.4153 8.4153 8.4275 8.5456 8.5457 8.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9306 ev ! total energy = -510.88259995 Ry Harris-Foulkes estimate = -510.88259995 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.23935837 Ry hartree contribution = 169.14400993 Ry xc contribution = -180.47661560 Ry ewald contribution = -260.31015857 Ry smearing contrib. (-TS) = -0.00047734 Ry convergence has been achieved in 16 iterations Writing output data file RbNiC2BrN2.save init_run : 8.72s CPU 9.24s WALL ( 1 calls) electrons : 329.55s CPU 333.03s WALL ( 1 calls) Called by init_run: wfcinit : 7.91s CPU 8.06s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 280.33s CPU 283.24s WALL ( 16 calls) sum_band : 46.80s CPU 47.32s WALL ( 16 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.22s CPU 0.23s WALL ( 17 calls) newd : 1.86s CPU 1.91s WALL ( 17 calls) mix_rho : 0.19s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.58s WALL ( 1320 calls) cegterg : 274.12s CPU 276.54s WALL ( 640 calls) Called by sum_band: sum_band:bec : 3.99s CPU 3.89s WALL ( 640 calls) addusdens : 1.45s CPU 1.46s WALL ( 16 calls) Called by *egterg: h_psi : 181.94s CPU 184.13s WALL ( 2829 calls) s_psi : 9.24s CPU 9.31s WALL ( 2829 calls) g_psi : 0.18s CPU 0.19s WALL ( 2149 calls) cdiaghg : 65.16s CPU 65.30s WALL ( 2789 calls) cegterg:over : 9.36s CPU 9.31s WALL ( 2149 calls) cegterg:upda : 5.71s CPU 5.87s WALL ( 2149 calls) cegterg:last : 2.48s CPU 2.50s WALL ( 640 calls) cdiaghg:chol : 2.48s CPU 2.67s WALL ( 2789 calls) cdiaghg:inve : 1.81s CPU 1.85s WALL ( 2789 calls) cdiaghg:para : 4.41s CPU 4.22s WALL ( 5578 calls) Called by h_psi: h_psi:vloc : 160.68s CPU 162.89s WALL ( 2829 calls) h_psi:vnl : 20.86s CPU 20.83s WALL ( 2829 calls) add_vuspsi : 10.23s CPU 10.25s WALL ( 2829 calls) General routines calbec : 14.80s CPU 14.82s WALL ( 3469 calls) fft : 0.66s CPU 0.67s WALL ( 511 calls) ffts : 0.07s CPU 0.07s WALL ( 132 calls) fftw : 184.98s CPU 187.48s WALL ( 796788 calls) interpolate : 0.24s CPU 0.25s WALL ( 132 calls) Parallel routines fft_scatter : 119.36s CPU 121.43s WALL ( 797431 calls) PWSCF : 5m52.57s CPU 6m 5.17s WALL This run was terminated on: 4:30:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=