Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 4 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 39 10 3977 1506 221 Max 75 40 11 3981 1531 229 Sum 5361 2821 789 286425 109433 16287 bravais-lattice index = 14 lattice parameter (alat) = 11.8182 a.u. unit-cell volume = 1788.3688 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 11.818157 celldm(2)= 1.109532 celldm(3)= 1.188810 celldm(4)= -0.314075 celldm(5)= -0.339001 celldm(6)= -0.244343 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.271106 1.075901 0.000000 ) a(3) = ( -0.403007 -0.486597 1.007014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.251981 0.521959 ) b(2) = ( 0.000000 0.929454 0.449119 ) b(3) = ( 0.000000 0.000000 0.993035 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Tc 15.00 98.00000 Tc( 1.00) C 4.00 12.01070 C( 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= 42 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 0.2482586), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4965173), wk = 0.0125000 k( 4) = ( 0.0000000 0.2323635 0.1122799), wk = 0.0250000 k( 5) = ( 0.0000000 0.2323635 0.3605385), wk = 0.0250000 k( 6) = ( 0.0000000 0.2323635 -0.3842374), wk = 0.0250000 k( 7) = ( 0.0000000 0.2323635 -0.1359788), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4647270 -0.2245597), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4647270 0.0236989), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4647270 -0.7210770), wk = 0.0125000 k( 11) = ( 0.2000000 0.0503961 0.1043919), wk = 0.0250000 k( 12) = ( 0.2000000 0.0503961 0.3526505), wk = 0.0250000 k( 13) = ( 0.2000000 0.0503961 -0.3921254), wk = 0.0250000 k( 14) = ( 0.2000000 0.0503961 -0.1438668), wk = 0.0250000 k( 15) = ( 0.2000000 0.2827596 0.2166717), wk = 0.0250000 k( 16) = ( 0.2000000 0.2827596 0.4649303), wk = 0.0250000 k( 17) = ( 0.2000000 0.2827596 -0.2798456), wk = 0.0250000 k( 18) = ( 0.2000000 0.2827596 -0.0315869), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4143308 -0.1201678), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4143308 0.1280908), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4143308 -0.6166851), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4143308 -0.3684265), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1819674 -0.0078880), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1819674 0.2403706), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1819674 -0.5044053), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1819674 -0.2561466), wk = 0.0250000 k( 27) = ( 0.4000000 0.1007923 0.2087837), wk = 0.0250000 k( 28) = ( 0.4000000 0.1007923 0.4570424), wk = 0.0250000 k( 29) = ( 0.4000000 0.1007923 -0.2877335), wk = 0.0250000 k( 30) = ( 0.4000000 0.1007923 -0.0394749), wk = 0.0250000 k( 31) = ( 0.4000000 0.3331557 0.3210636), wk = 0.0250000 k( 32) = ( 0.4000000 0.3331557 0.5693222), wk = 0.0250000 k( 33) = ( 0.4000000 0.3331557 -0.1754537), wk = 0.0250000 k( 34) = ( 0.4000000 0.3331557 0.0728049), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3639347 -0.0157760), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3639347 0.2324827), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3639347 -0.5122933), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3639347 -0.2640346), wk = 0.0250000 k( 39) = ( 0.4000000 -0.1315712 0.0965039), wk = 0.0250000 k( 40) = ( 0.4000000 -0.1315712 0.3447625), wk = 0.0250000 k( 41) = ( 0.4000000 -0.1315712 -0.4000134), wk = 0.0250000 k( 42) = ( 0.4000000 -0.1315712 -0.1517548), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 286425 G-vectors FFT dimensions: ( 80, 90, 96) Smooth grid: 109433 G-vectors FFT dimensions: ( 60, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 396, 108) NL pseudopotentials 0.83 Mb ( 198, 276) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 3981) G-vector shells 0.03 Mb ( 3941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.61 Mb ( 396, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.91 Mb ( 276, 2, 108) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 89.94266, renormalised to 90.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 101.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 35.8 secs total energy = -535.41870118 Ry Harris-Foulkes estimate = -537.86345179 Ry estimated scf accuracy < 3.24767832 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 4.0 total cpu time spent up to now is 64.6 secs total energy = -533.99633847 Ry Harris-Foulkes estimate = -539.84464334 Ry estimated scf accuracy < 17.83626518 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.2 total cpu time spent up to now is 89.0 secs total energy = -536.87750718 Ry Harris-Foulkes estimate = -537.15689637 Ry estimated scf accuracy < 0.85981363 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 108.6 secs total energy = -536.98480886 Ry Harris-Foulkes estimate = -536.99623490 Ry estimated scf accuracy < 0.02444427 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 5.0 total cpu time spent up to now is 138.1 secs total energy = -536.99051353 Ry Harris-Foulkes estimate = -537.00026115 Ry estimated scf accuracy < 0.02428744 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.5 total cpu time spent up to now is 159.4 secs total energy = -536.99494456 Ry Harris-Foulkes estimate = -536.99607395 Ry estimated scf accuracy < 0.00248104 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 4.1 total cpu time spent up to now is 183.7 secs total energy = -536.99553156 Ry Harris-Foulkes estimate = -536.99566760 Ry estimated scf accuracy < 0.00027341 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 205.7 secs total energy = -536.99559072 Ry Harris-Foulkes estimate = -536.99559166 Ry estimated scf accuracy < 0.00000595 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 229.0 secs total energy = -536.99559174 Ry Harris-Foulkes estimate = -536.99559228 Ry estimated scf accuracy < 0.00000110 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 251.0 secs total energy = -536.99559199 Ry Harris-Foulkes estimate = -536.99559223 Ry estimated scf accuracy < 0.00000062 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 270.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13681 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0034 -26.0034 -25.9962 -25.9962 -25.6061 -25.6061 -15.3264 -15.3264 -14.6356 -14.6356 -14.5922 -14.5922 -14.4657 -14.4657 -14.4340 -14.4340 -14.0300 -14.0300 -9.7179 -9.7179 -9.6820 -9.6820 -9.4719 -9.4719 -9.4348 -9.4348 -9.4313 -9.4313 -9.3953 -9.3953 -9.2976 -9.2976 -9.0484 -9.0484 -9.0224 -9.0224 -4.2193 -4.2193 -3.5032 -3.5032 -2.8307 -2.8307 -2.6603 -2.6603 -2.3962 -2.3962 -2.1291 -2.1291 -2.0902 -2.0902 -1.3969 -1.3969 -1.0651 -1.0651 -0.8941 -0.8941 -0.7050 -0.7050 -0.6267 -0.6267 -0.5695 -0.5695 -0.4848 -0.4848 -0.4695 -0.4695 -0.4012 -0.4012 -0.2463 -0.2463 -0.1641 -0.1641 -0.0376 -0.0376 0.9340 0.9340 1.0263 1.0263 1.1791 1.1791 1.9789 1.9789 4.3056 4.3056 4.4022 4.4022 6.8085 6.8085 6.9795 6.9795 7.2534 7.2534 7.5795 7.5795 7.7074 7.7074 7.9775 7.9775 8.0217 8.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2483 ( 13702 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0027 -26.0027 -25.9969 -25.9969 -25.6061 -25.6061 -15.3309 -15.3309 -14.6331 -14.6331 -14.5957 -14.5957 -14.4615 -14.4615 -14.4373 -14.4373 -14.0223 -14.0223 -9.7146 -9.7146 -9.6841 -9.6841 -9.4689 -9.4689 -9.4383 -9.4383 -9.4294 -9.4294 -9.3948 -9.3948 -9.3007 -9.3007 -9.0498 -9.0498 -9.0289 -9.0289 -4.2356 -4.2356 -3.5039 -3.5039 -2.8141 -2.8141 -2.6395 -2.6395 -2.3417 -2.3417 -2.1002 -2.1002 -2.0586 -2.0586 -1.3826 -1.3826 -1.0696 -1.0696 -0.8831 -0.8831 -0.7771 -0.7771 -0.7158 -0.7158 -0.6592 -0.6592 -0.5979 -0.5979 -0.3974 -0.3974 -0.3238 -0.3238 -0.2438 -0.2438 -0.1489 -0.1489 -0.0472 -0.0472 0.9095 0.9095 1.0491 1.0491 1.1441 1.1441 2.0016 2.0016 4.3326 4.3326 4.4269 4.4269 6.8896 6.8896 6.9884 6.9884 7.4307 7.4307 7.6133 7.6133 7.7667 7.7667 7.9078 7.9078 8.1321 8.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4965 ( 13678 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0018 -26.0018 -25.9977 -25.9977 -25.6061 -25.6061 -15.3354 -15.3354 -14.6300 -14.6300 -14.5997 -14.5997 -14.4582 -14.4582 -14.4400 -14.4400 -14.0147 -14.0147 -9.7108 -9.7108 -9.6869 -9.6869 -9.4654 -9.4654 -9.4405 -9.4405 -9.4295 -9.4295 -9.3941 -9.3941 -9.3040 -9.3040 -9.0520 -9.0520 -9.0345 -9.0345 -4.2514 -4.2514 -3.5049 -3.5049 -2.7967 -2.7967 -2.6143 -2.6143 -2.2972 -2.2972 -2.0728 -2.0728 -2.0120 -2.0120 -1.3538 -1.3538 -1.0584 -1.0584 -0.9069 -0.9069 -0.9018 -0.9018 -0.7379 -0.7379 -0.7135 -0.7135 -0.6914 -0.6914 -0.3416 -0.3416 -0.2895 -0.2895 -0.2759 -0.2759 -0.1346 -0.1346 -0.0297 -0.0297 0.8809 0.8809 1.0735 1.0735 1.1117 1.1117 2.0188 2.0188 4.3571 4.3571 4.4523 4.4523 6.9848 6.9848 7.0149 7.0149 7.5443 7.5443 7.6076 7.6076 7.8656 7.8656 8.0072 8.0072 8.0739 8.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324 0.1123 ( 13713 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0026 -26.0026 -25.9970 -25.9970 -25.6061 -25.6061 -15.3317 -15.3317 -14.6368 -14.6368 -14.5916 -14.5916 -14.4655 -14.4655 -14.4343 -14.4343 -14.0221 -14.0221 -9.7138 -9.7138 -9.6840 -9.6840 -9.4690 -9.4690 -9.4389 -9.4389 -9.4222 -9.4222 -9.3959 -9.3959 -9.2999 -9.2999 -9.0495 -9.0495 -9.0289 -9.0289 -4.2288 -4.2288 -3.5067 -3.5067 -2.8751 -2.8751 -2.6459 -2.6459 -2.3443 -2.3443 -2.1170 -2.1170 -2.0689 -2.0689 -1.3516 -1.3516 -1.0481 -1.0481 -0.9421 -0.9421 -0.7456 -0.7456 -0.6967 -0.6967 -0.6098 -0.6098 -0.5254 -0.5254 -0.4156 -0.4156 -0.3605 -0.3605 -0.2210 -0.2210 -0.1679 -0.1679 -0.0220 -0.0220 0.8990 0.8990 1.0167 1.0167 1.1454 1.1454 2.0135 2.0135 4.3205 4.3205 4.4156 4.4156 6.7699 6.7699 6.9415 6.9415 7.4905 7.4905 7.6646 7.6646 7.6968 7.6968 7.8457 7.8457 8.2141 8.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324 0.3605 ( 13659 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0016 -26.0016 -25.9979 -25.9979 -25.6061 -25.6061 -15.3361 -15.3361 -14.6340 -14.6340 -14.5953 -14.5953 -14.4619 -14.4619 -14.4371 -14.4371 -14.0145 -14.0145 -9.7088 -9.7088 -9.6878 -9.6878 -9.4642 -9.4642 -9.4421 -9.4421 -9.4214 -9.4214 -9.3971 -9.3971 -9.3026 -9.3026 -9.0515 -9.0515 -9.0343 -9.0343 -4.2557 -4.2557 -3.5201 -3.5201 -2.8032 -2.8032 -2.6166 -2.6166 -2.2988 -2.2988 -2.0841 -2.0841 -2.0344 -2.0344 -1.3497 -1.3497 -1.1414 -1.1414 -0.8851 -0.8851 -0.7986 -0.7986 -0.7717 -0.7717 -0.7094 -0.7094 -0.6451 -0.6451 -0.3400 -0.3400 -0.3011 -0.3011 -0.1983 -0.1983 -0.1816 -0.1816 -0.0138 -0.0138 0.8743 0.8743 1.0524 1.0524 1.1146 1.1146 2.0260 2.0260 4.3456 4.3456 4.4403 4.4403 6.8643 6.8643 6.9381 6.9381 7.5372 7.5372 7.6958 7.6958 7.9174 7.9174 7.9861 7.9861 8.1790 8.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324-0.3842 ( 13692 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0012 -26.0012 -25.9983 -25.9983 -25.6061 -25.6061 -15.3317 -15.3317 -14.6325 -14.6325 -14.5959 -14.5959 -14.4587 -14.4587 -14.4413 -14.4413 -14.0227 -14.0227 -9.7059 -9.7059 -9.6901 -9.6901 -9.4590 -9.4590 -9.4451 -9.4451 -9.4208 -9.4208 -9.3990 -9.3990 -9.3006 -9.3006 -9.0505 -9.0505 -9.0289 -9.0289 -4.2613 -4.2613 -3.5183 -3.5183 -2.7703 -2.7703 -2.6312 -2.6312 -2.3022 -2.3022 -2.0844 -2.0844 -2.0383 -2.0383 -1.3415 -1.3415 -1.1137 -1.1137 -0.9291 -0.9291 -0.9033 -0.9033 -0.7978 -0.7978 -0.7135 -0.7135 -0.6623 -0.6623 -0.3389 -0.3389 -0.2252 -0.2252 -0.1842 -0.1842 -0.1347 -0.1347 -0.0779 -0.0779 0.9071 0.9071 1.0886 1.0886 1.1445 1.1445 2.0254 2.0254 4.3322 4.3322 4.4405 4.4405 6.8957 6.8957 6.9484 6.9484 7.6014 7.6014 7.6785 7.6785 7.9209 7.9209 7.9872 7.9872 8.1767 8.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324-0.1360 ( 13709 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0023 -26.0023 -25.9973 -25.9973 -25.6061 -25.6061 -15.3272 -15.3272 -14.6355 -14.6355 -14.5919 -14.5919 -14.4632 -14.4632 -14.4376 -14.4376 -14.0303 -14.0303 -9.7116 -9.7116 -9.6855 -9.6855 -9.4654 -9.4654 -9.4399 -9.4399 -9.4220 -9.4220 -9.3977 -9.3977 -9.2982 -9.2982 -9.0493 -9.0493 -9.0227 -9.0227 -4.2348 -4.2348 -3.5061 -3.5061 -2.8394 -2.8394 -2.6646 -2.6646 -2.3463 -2.3463 -2.1149 -2.1149 -2.0737 -2.0737 -1.3471 -1.3471 -1.0268 -1.0268 -0.9732 -0.9732 -0.8242 -0.8242 -0.7414 -0.7414 -0.6276 -0.6276 -0.5740 -0.5740 -0.3981 -0.3981 -0.2778 -0.2778 -0.1847 -0.1847 -0.1563 -0.1563 -0.0634 -0.0634 0.9363 0.9363 1.0485 1.0485 1.1783 1.1783 2.0123 2.0123 4.3064 4.3064 4.4163 4.4163 6.8040 6.8040 6.9602 6.9602 7.4922 7.4922 7.6375 7.6375 7.7049 7.7049 7.9537 7.9537 8.1224 8.1224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4647-0.2246 ( 13662 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0014 -26.0014 -25.9981 -25.9981 -25.6061 -25.6061 -15.3369 -15.3369 -14.6378 -14.6378 -14.5910 -14.5910 -14.4652 -14.4652 -14.4348 -14.4348 -14.0143 -14.0143 -9.7082 -9.7082 -9.6874 -9.6874 -9.4657 -9.4657 -9.4394 -9.4394 -9.4147 -9.4147 -9.3998 -9.3998 -9.3017 -9.3017 -9.0514 -9.0514 -9.0343 -9.0343 -4.2388 -4.2388 -3.5091 -3.5091 -2.9164 -2.9164 -2.6249 -2.6249 -2.3030 -2.3030 -2.1055 -2.1055 -2.0448 -2.0448 -1.2794 -1.2794 -1.0655 -1.0655 -0.9549 -0.9549 -0.8071 -0.8071 -0.7341 -0.7341 -0.7334 -0.7334 -0.4635 -0.4635 -0.4098 -0.4098 -0.2793 -0.2793 -0.2659 -0.2659 -0.1464 -0.1464 -0.0117 -0.0117 0.8584 0.8584 1.0080 1.0080 1.1185 1.1185 2.0472 2.0472 4.3341 4.3341 4.4290 4.4290 6.7150 6.7150 6.8886 6.8886 7.5241 7.5241 7.7142 7.7142 7.9597 7.9597 7.9945 7.9945 8.2274 8.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4647 0.0237 ( 13686 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0009 -26.0009 -25.9986 -25.9986 -25.6061 -25.6061 -15.3324 -15.3324 -14.6363 -14.6363 -14.5916 -14.5916 -14.4636 -14.4636 -14.4374 -14.4374 -14.0225 -14.0225 -9.7047 -9.7047 -9.6903 -9.6903 -9.4606 -9.4606 -9.4429 -9.4429 -9.4124 -9.4124 -9.4025 -9.4025 -9.2999 -9.2999 -9.0502 -9.0502 -9.0290 -9.0290 -4.2554 -4.2554 -3.5229 -3.5229 -2.8260 -2.8260 -2.6378 -2.6378 -2.3075 -2.3075 -2.0982 -2.0982 -2.0589 -2.0589 -1.2989 -1.2989 -1.0835 -1.0835 -1.0019 -1.0019 -0.8645 -0.8645 -0.7672 -0.7672 -0.7089 -0.7089 -0.5948 -0.5948 -0.3324 -0.3324 -0.2736 -0.2736 -0.1709 -0.1709 -0.1313 -0.1313 -0.0489 -0.0489 0.9024 0.9024 1.0520 1.0520 1.1473 1.1473 2.0363 2.0363 4.3200 4.3200 4.4299 4.4299 6.8010 6.8010 6.8975 6.8975 7.5889 7.5889 7.6832 7.6832 7.8167 7.8167 8.1558 8.1558 8.2281 8.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4647-0.7211 ( 13736 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0000 -26.0000 -25.9996 -25.9996 -25.6062 -25.6062 -15.3279 -15.3279 -14.6347 -14.6347 -14.5926 -14.5926 -14.4591 -14.4591 -14.4426 -14.4426 -14.0306 -14.0306 -9.6982 -9.6982 -9.6963 -9.6963 -9.4510 -9.4510 -9.4506 -9.4506 -9.4088 -9.4088 -9.4068 -9.4068 -9.2982 -9.2982 -9.0498 -9.0498 -9.0227 -9.0227 -4.2715 -4.2715 -3.5320 -3.5320 -2.7454 -2.7454 -2.6366 -2.6366 -2.3173 -2.3173 -2.1241 -2.1241 -2.0365 -2.0365 -1.3636 -1.3636 -1.0150 -1.0150 -1.0029 -1.0029 -0.9657 -0.9657 -0.8011 -0.8011 -0.7984 -0.7984 -0.5489 -0.5489 -0.3716 -0.3716 -0.2271 -0.2271 -0.1577 -0.1577 -0.0909 -0.0909 -0.0665 -0.0665 0.9338 0.9338 1.1038 1.1038 1.1808 1.1808 2.0265 2.0265 4.3017 4.3017 4.4336 4.4336 6.8807 6.8807 6.8827 6.8827 7.6864 7.6864 7.7562 7.7562 7.8635 7.8635 8.0469 8.0469 8.1426 8.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0504 0.1044 ( 13687 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0032 -26.0032 -25.9963 -25.9963 -25.6061 -25.6061 -15.3216 -15.3216 -14.6328 -14.6328 -14.5978 -14.5978 -14.4682 -14.4682 -14.4336 -14.4336 -14.0372 -14.0372 -9.7131 -9.7131 -9.6805 -9.6805 -9.4672 -9.4672 -9.4374 -9.4374 -9.4242 -9.4242 -9.3933 -9.3933 -9.2973 -9.2973 -9.0478 -9.0478 -9.0231 -9.0231 -4.2189 -4.2189 -3.5038 -3.5038 -2.8261 -2.8261 -2.6610 -2.6610 -2.3614 -2.3614 -2.1669 -2.1669 -2.0738 -2.0738 -1.3591 -1.3591 -1.0750 -1.0750 -0.9167 -0.9167 -0.7472 -0.7472 -0.6602 -0.6602 -0.5851 -0.5851 -0.5291 -0.5291 -0.4241 -0.4241 -0.3690 -0.3690 -0.2266 -0.2266 -0.1823 -0.1823 -0.0307 -0.0307 0.8949 0.8949 1.0182 1.0182 1.1417 1.1417 2.0138 2.0138 4.3165 4.3165 4.4117 4.4117 6.8022 6.8022 6.9821 6.9821 7.4983 7.4983 7.5707 7.5707 7.6868 7.6868 7.7703 7.7703 8.1375 8.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0504 0.3527 ( 13670 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0024 -26.0024 -25.9970 -25.9970 -25.6061 -25.6061 -15.3262 -15.3262 -14.6292 -14.6292 -14.6022 -14.6022 -14.4643 -14.4643 -14.4368 -14.4368 -14.0293 -14.0293 -9.7101 -9.7101 -9.6823 -9.6823 -9.4647 -9.4647 -9.4371 -9.4371 -9.4256 -9.4256 -9.3923 -9.3923 -9.3004 -9.3004 -9.0493 -9.0493 -9.0296 -9.0296 -4.2423 -4.2423 -3.5129 -3.5129 -2.7995 -2.7995 -2.6042 -2.6042 -2.3023 -2.3023 -2.1421 -2.1421 -2.0570 -2.0570 -1.3306 -1.3306 -1.0599 -1.0599 -0.9534 -0.9534 -0.8004 -0.8004 -0.7867 -0.7867 -0.7322 -0.7322 -0.5804 -0.5804 -0.3355 -0.3355 -0.2961 -0.2961 -0.2382 -0.2382 -0.1706 -0.1706 -0.0232 -0.0232 0.8620 0.8620 1.0454 1.0454 1.1115 1.1115 2.0327 2.0327 4.3403 4.3403 4.4367 4.4367 6.9035 6.9035 6.9966 6.9966 7.5403 7.5403 7.6256 7.6256 7.8098 7.8098 7.9326 7.9326 8.1673 8.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0504-0.3921 ( 13658 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0018 -26.0018 -25.9976 -25.9976 -25.6061 -25.6061 -15.3297 -15.3297 -14.6294 -14.6294 -14.6039 -14.6039 -14.4610 -14.4610 -14.4391 -14.4391 -14.0219 -14.0219 -9.7064 -9.7064 -9.6857 -9.6857 -9.4599 -9.4599 -9.4410 -9.4410 -9.4224 -9.4224 -9.3967 -9.3967 -9.3036 -9.3036 -9.0512 -9.0512 -9.0341 -9.0341 -4.2402 -4.2402 -3.5132 -3.5132 -2.7951 -2.7951 -2.6062 -2.6062 -2.2666 -2.2666 -2.1025 -2.1025 -2.0222 -2.0222 -1.3889 -1.3889 -1.0808 -1.0808 -0.9383 -0.9383 -0.8636 -0.8636 -0.7539 -0.7539 -0.7104 -0.7104 -0.6034 -0.6034 -0.3532 -0.3532 -0.3122 -0.3122 -0.2256 -0.2256 -0.1408 -0.1408 -0.0650 -0.0650 0.8285 0.8285 1.0650 1.0650 1.1089 1.1089 2.0112 2.0112 4.3701 4.3701 4.4708 4.4708 6.9964 6.9964 7.0115 7.0115 7.4146 7.4146 7.6181 7.6181 7.8931 7.8931 8.0280 8.0280 8.1133 8.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0504-0.1439 ( 13674 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0027 -26.0027 -25.9968 -25.9968 -25.6061 -25.6061 -15.3251 -15.3251 -14.6333 -14.6333 -14.5993 -14.5993 -14.4650 -14.4650 -14.4356 -14.4356 -14.0297 -14.0297 -9.7100 -9.7100 -9.6833 -9.6833 -9.4631 -9.4631 -9.4405 -9.4405 -9.4208 -9.4208 -9.3978 -9.3978 -9.3004 -9.3004 -9.0490 -9.0490 -9.0284 -9.0284 -4.2167 -4.2167 -3.5038 -3.5038 -2.8254 -2.8254 -2.6622 -2.6622 -2.3174 -2.3174 -2.1273 -2.1273 -2.0544 -2.0544 -1.4051 -1.4051 -1.0739 -1.0739 -0.9257 -0.9257 -0.7427 -0.7427 -0.7099 -0.7099 -0.6122 -0.6122 -0.5189 -0.5189 -0.4376 -0.4376 -0.3023 -0.3023 -0.2536 -0.2536 -0.1638 -0.1638 -0.0787 -0.0787 0.8633 0.8633 1.0365 1.0365 1.1372 1.1372 1.9919 1.9919 4.3493 4.3493 4.4449 4.4449 6.8673 6.8673 7.0110 7.0110 7.3733 7.3733 7.6106 7.6106 7.7232 7.7232 7.8866 7.8866 8.1348 8.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2828 0.2167 ( 13683 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0023 -26.0023 -25.9971 -25.9971 -25.6061 -25.6061 -15.3269 -15.3269 -14.6342 -14.6342 -14.5966 -14.5966 -14.4665 -14.4665 -14.4360 -14.4360 -14.0287 -14.0287 -9.7088 -9.7088 -9.6822 -9.6822 -9.4649 -9.4649 -9.4351 -9.4351 -9.4220 -9.4220 -9.3938 -9.3938 -9.2988 -9.2988 -9.0487 -9.0487 -9.0296 -9.0296 -4.2355 -4.2355 -3.5164 -3.5164 -2.8675 -2.8675 -2.6036 -2.6036 -2.3018 -2.3018 -2.1576 -2.1576 -2.0701 -2.0701 -1.2783 -1.2783 -1.0968 -1.0968 -0.9483 -0.9483 -0.8156 -0.8156 -0.7524 -0.7524 -0.6837 -0.6837 -0.5097 -0.5097 -0.3837 -0.3837 -0.2702 -0.2702 -0.2569 -0.2569 -0.1684 -0.1684 -0.0136 -0.0136 0.8652 0.8652 1.0054 1.0054 1.1182 1.1182 2.0475 2.0475 4.3295 4.3295 4.4232 4.4232 6.7783 6.7783 6.9178 6.9178 7.5301 7.5301 7.6817 7.6817 7.8268 7.8268 7.9751 7.9751 8.1544 8.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2828 0.4649 ( 13676 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0014 -26.0014 -25.9980 -25.9980 -25.6061 -25.6061 -15.3313 -15.3313 -14.6318 -14.6318 -14.5990 -14.5990 -14.4671 -14.4671 -14.4355 -14.4355 -14.0213 -14.0213 -9.7039 -9.7039 -9.6869 -9.6869 -9.4586 -9.4586 -9.4405 -9.4405 -9.4182 -9.4182 -9.3963 -9.3963 -9.3027 -9.3027 -9.0513 -9.0513 -9.0341 -9.0341 -4.2543 -4.2543 -3.5330 -3.5330 -2.7727 -2.7727 -2.5963 -2.5963 -2.2566 -2.2566 -2.1307 -2.1307 -2.0559 -2.0559 -1.3356 -1.3356 -1.0879 -1.0879 -0.9734 -0.9734 -0.8879 -0.8879 -0.7866 -0.7866 -0.7494 -0.7494 -0.6001 -0.6001 -0.3263 -0.3263 -0.2371 -0.2371 -0.1832 -0.1832 -0.1475 -0.1475 -0.0590 -0.0590 0.8340 0.8340 1.0490 1.0490 1.1140 1.1140 2.0401 2.0401 4.3526 4.3526 4.4498 4.4498 6.8485 6.8485 6.9225 6.9225 7.5691 7.5691 7.7013 7.7013 7.8591 7.8591 7.9868 7.9868 8.2592 8.2592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2828-0.2798 ( 13703 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0013 -26.0013 -25.9981 -25.9981 -25.6061 -25.6061 -15.3259 -15.3259 -14.6327 -14.6327 -14.5992 -14.5992 -14.4631 -14.4631 -14.4392 -14.4392 -14.0295 -14.0295 -9.7026 -9.7026 -9.6876 -9.6876 -9.4551 -9.4551 -9.4421 -9.4421 -9.4173 -9.4173 -9.3999 -9.3999 -9.3005 -9.3005 -9.0497 -9.0497 -9.0287 -9.0287 -4.2455 -4.2455 -3.5210 -3.5210 -2.7732 -2.7732 -2.6444 -2.6444 -2.2729 -2.2729 -2.1065 -2.1065 -2.0550 -2.0550 -1.3761 -1.3761 -1.0720 -1.0720 -0.9827 -0.9827 -0.8917 -0.8917 -0.8061 -0.8061 -0.7285 -0.7285 -0.5296 -0.5296 -0.3662 -0.3662 -0.2512 -0.2512 -0.1799 -0.1799 -0.1405 -0.1405 -0.0888 -0.0888 0.8654 0.8654 1.0774 1.0774 1.1438 1.1438 2.0235 2.0235 4.3532 4.3532 4.4489 4.4489 6.8868 6.8868 6.9600 6.9600 7.4468 7.4468 7.6695 7.6695 7.9148 7.9148 8.0148 8.0148 8.1174 8.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2828-0.0316 ( 13693 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0022 -26.0022 -25.9972 -25.9972 -25.6061 -25.6061 -15.3215 -15.3215 -14.6351 -14.6351 -14.5966 -14.5966 -14.4648 -14.4648 -14.4378 -14.4378 -14.0370 -14.0370 -9.7078 -9.7078 -9.6827 -9.6827 -9.4622 -9.4622 -9.4363 -9.4363 -9.4212 -9.4212 -9.3968 -9.3968 -9.2968 -9.2968 -9.0478 -9.0478 -9.0233 -9.0233 -4.2263 -4.2263 -3.5053 -3.5053 -2.8647 -2.8647 -2.6548 -2.6548 -2.3177 -2.3177 -2.1245 -2.1245 -2.0765 -2.0765 -1.3435 -1.3435 -1.0443 -1.0443 -0.9571 -0.9571 -0.8285 -0.8285 -0.7424 -0.7424 -0.6545 -0.6545 -0.5570 -0.5570 -0.3812 -0.3812 -0.2636 -0.2636 -0.2285 -0.2285 -0.1513 -0.1513 -0.0642 -0.0642 0.8988 0.8988 1.0298 1.0298 1.1498 1.1498 2.0279 2.0279 4.3292 4.3292 4.4235 4.4235 6.8343 6.8343 6.9656 6.9656 7.4541 7.4541 7.6064 7.6064 7.7417 7.7417 7.8786 7.8786 8.2132 8.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4143-0.1202 ( 13704 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0013 -26.0013 -25.9981 -25.9981 -25.6061 -25.6061 -15.3313 -15.3313 -14.6357 -14.6357 -14.5956 -14.5956 -14.4695 -14.4695 -14.4345 -14.4345 -14.0204 -14.0204 -9.7032 -9.7032 -9.6870 -9.6870 -9.4595 -9.4595 -9.4410 -9.4410 -9.4101 -9.4101 -9.3984 -9.3984 -9.3019 -9.3019 -9.0510 -9.0510 -9.0341 -9.0341 -4.2327 -4.2327 -3.5095 -3.5095 -2.8882 -2.8882 -2.6490 -2.6490 -2.2743 -2.2743 -2.1406 -2.1406 -2.0531 -2.0531 -1.3156 -1.3156 -1.0530 -1.0530 -0.9710 -0.9710 -0.7884 -0.7884 -0.7443 -0.7443 -0.6703 -0.6703 -0.4630 -0.4630 -0.3945 -0.3945 -0.3438 -0.3438 -0.1930 -0.1930 -0.1649 -0.1649 -0.0420 -0.0420 0.8195 0.8195 1.0004 1.0004 1.0923 1.0923 2.0332 2.0332 4.3507 4.3507 4.4469 4.4469 6.7248 6.7248 6.9111 6.9111 7.5395 7.5395 7.7978 7.7978 7.8276 7.8276 8.1268 8.1268 8.1894 8.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4143 0.1281 ( 13700 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0007 -26.0007 -25.9987 -25.9987 -25.6061 -25.6061 -15.3268 -15.3268 -14.6337 -14.6337 -14.5965 -14.5965 -14.4699 -14.4699 -14.4351 -14.4351 -14.0286 -14.0286 -9.7006 -9.7006 -9.6891 -9.6891 -9.4547 -9.4547 -9.4431 -9.4431 -9.4094 -9.4094 -9.3999 -9.3999 -9.3005 -9.3005 -9.0501 -9.0501 -9.0288 -9.0288 -4.2443 -4.2443 -3.5158 -3.5158 -2.7928 -2.7928 -2.6926 -2.6926 -2.2841 -2.2841 -2.1225 -2.1225 -2.0744 -2.0744 -1.3358 -1.3358 -1.0385 -1.0385 -0.9552 -0.9552 -0.9211 -0.9211 -0.7751 -0.7751 -0.7052 -0.7052 -0.5072 -0.5072 -0.3661 -0.3661 -0.2850 -0.2850 -0.1672 -0.1672 -0.1262 -0.1262 -0.0726 -0.0726 0.8609 0.8609 1.0521 1.0521 1.1182 1.1182 2.0304 2.0304 4.3453 4.3453 4.4371 4.4371 6.7633 6.7633 6.9179 6.9179 7.5849 7.5849 7.7331 7.7331 7.9095 7.9095 7.9718 7.9718 8.2583 8.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4143-0.6167 ( 13697 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0000 -26.0000 -25.9994 -25.9994 -25.6061 -25.6061 -15.3216 -15.3216 -14.6331 -14.6331 -14.5990 -14.5990 -14.4632 -14.4632 -14.4410 -14.4410 -14.0366 -14.0366 -9.6979 -9.6979 -9.6902 -9.6902 -9.4512 -9.4512 -9.4443 -9.4443 -9.4107 -9.4107 -9.4026 -9.4026 -9.2969 -9.2969 -9.0484 -9.0484 -9.0233 -9.0233 -4.2610 -4.2610 -3.5201 -3.5201 -2.7657 -2.7657 -2.6619 -2.6619 -2.3008 -2.3008 -2.0991 -2.0991 -2.0600 -2.0600 -1.3656 -1.3656 -1.1059 -1.1059 -1.0217 -1.0217 -0.8705 -0.8705 -0.7674 -0.7674 -0.7287 -0.7287 -0.5689 -0.5689 -0.3326 -0.3326 -0.2454 -0.2454 -0.1809 -0.1809 -0.1381 -0.1381 -0.0647 -0.0647 0.8852 0.8852 1.0909 1.0909 1.1308 1.1308 2.0216 2.0216 4.3378 4.3378 4.4402 4.4402 6.8903 6.8903 6.9185 6.9185 7.6056 7.6056 7.6283 7.6283 7.9558 7.9558 8.0326 8.0326 8.1703 8.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4143-0.3684 ( 13698 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0009 -26.0009 -25.9985 -25.9985 -25.6061 -25.6061 -15.3261 -15.3261 -14.6350 -14.6350 -14.5980 -14.5980 -14.4636 -14.4636 -14.4398 -14.4398 -14.0283 -14.0283 -9.7012 -9.7012 -9.6874 -9.6874 -9.4575 -9.4575 -9.4406 -9.4406 -9.4115 -9.4115 -9.4010 -9.4010 -9.2982 -9.2982 -9.0485 -9.0485 -9.0295 -9.0295 -4.2495 -4.2495 -3.5172 -3.5172 -2.8411 -2.8411 -2.6387 -2.6387 -2.2856 -2.2856 -2.1017 -2.1017 -2.0607 -2.0607 -1.3790 -1.3790 -1.0479 -1.0479 -0.9497 -0.9497 -0.8622 -0.8622 -0.7473 -0.7473 -0.6734 -0.6734 -0.5795 -0.5795 -0.3351 -0.3351 -0.2765 -0.2765 -0.2503 -0.2503 -0.1492 -0.1492 -0.0279 -0.0279 0.8571 0.8571 1.0373 1.0373 1.0989 1.0989 2.0219 2.0219 4.3507 4.3507 4.4435 4.4435 6.8368 6.8368 6.9223 6.9223 7.5685 7.5685 7.6924 7.6924 7.8608 7.8608 8.1034 8.1034 8.2460 8.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1820-0.0079 ( 13700 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0025 -26.0025 -25.9970 -25.9970 -25.6061 -25.6061 -15.3260 -15.3260 -14.6343 -14.6343 -14.5966 -14.5966 -14.4710 -14.4710 -14.4323 -14.4323 -14.0288 -14.0288 -9.7089 -9.7089 -9.6838 -9.6838 -9.4625 -9.4625 -9.4418 -9.4418 -9.4147 -9.4147 -9.3957 -9.3957 -9.3005 -9.3005 -9.0494 -9.0494 -9.0285 -9.0285 -4.2156 -4.2156 -3.4973 -3.4973 -2.8443 -2.8443 -2.7083 -2.7083 -2.3333 -2.3333 -2.1511 -2.1511 -2.0609 -2.0609 -1.3771 -1.3771 -1.0321 -1.0321 -0.9110 -0.9110 -0.7429 -0.7429 -0.7071 -0.7071 -0.5539 -0.5539 -0.5069 -0.5069 -0.4265 -0.4265 -0.3602 -0.3602 -0.2177 -0.2177 -0.1810 -0.1810 -0.0518 -0.0518 0.8522 0.8522 1.0147 1.0147 1.1123 1.1123 1.9984 1.9984 4.3374 4.3374 4.4372 4.4372 6.7302 6.7302 6.9793 6.9793 7.5797 7.5797 7.6386 7.6386 7.6772 7.6772 7.9371 7.9371 8.1098 8.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1820 0.2404 ( 13689 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0021 -26.0021 -25.9974 -25.9974 -25.6061 -25.6061 -15.3217 -15.3217 -14.6315 -14.6315 -14.5993 -14.5993 -14.4673 -14.4673 -14.4362 -14.4362 -14.0367 -14.0367 -9.7072 -9.7072 -9.6840 -9.6840 -9.4605 -9.4605 -9.4403 -9.4403 -9.4181 -9.4181 -9.3955 -9.3955 -9.2977 -9.2977 -9.0487 -9.0487 -9.0232 -9.0232 -4.2321 -4.2321 -3.4942 -3.4942 -2.8187 -2.8187 -2.7046 -2.7046 -2.3317 -2.3317 -2.1315 -2.1315 -2.0665 -2.0665 -1.3569 -1.3569 -0.9706 -0.9706 -0.9199 -0.9199 -0.8687 -0.8687 -0.7759 -0.7759 -0.6671 -0.6671 -0.5686 -0.5686 -0.3498 -0.3498 -0.2705 -0.2705 -0.2143 -0.2143 -0.1692 -0.1692 -0.0646 -0.0646 0.8830 0.8830 1.0499 1.0499 1.1211 1.1211 2.0238 2.0238 4.3312 4.3312 4.4243 4.4243 6.7903 6.7903 6.9666 6.9666 7.5339 7.5339 7.7344 7.7344 7.8310 7.8310 7.9387 7.9387 8.1439 8.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1820-0.5044 ( 13684 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0011 -26.0011 -25.9983 -25.9983 -25.6061 -25.6061 -15.3254 -15.3254 -14.6299 -14.6299 -14.6037 -14.6037 -14.4610 -14.4610 -14.4409 -14.4409 -14.0289 -14.0289 -9.7027 -9.7027 -9.6872 -9.6872 -9.4557 -9.4557 -9.4437 -9.4437 -9.4173 -9.4173 -9.3982 -9.3982 -9.2996 -9.2996 -9.0491 -9.0491 -9.0295 -9.0295 -4.2556 -4.2556 -3.5128 -3.5128 -2.7769 -2.7769 -2.6371 -2.6371 -2.2873 -2.2873 -2.0860 -2.0860 -2.0415 -2.0415 -1.4126 -1.4126 -1.0750 -1.0750 -0.9505 -0.9505 -0.8180 -0.8180 -0.7541 -0.7541 -0.7394 -0.7394 -0.6208 -0.6208 -0.3305 -0.3305 -0.3062 -0.3062 -0.2144 -0.2144 -0.1477 -0.1477 -0.0429 -0.0429 0.8482 0.8482 1.0774 1.0774 1.0975 1.0975 2.0074 2.0074 4.3624 4.3624 4.4550 4.4550 6.9542 6.9542 7.0025 7.0025 7.5423 7.5423 7.7285 7.7285 7.9073 7.9073 7.9863 7.9863 8.1286 8.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1820-0.2561 ( 13698 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0017 -26.0017 -25.9977 -25.9977 -25.6061 -25.6061 -15.3296 -15.3296 -14.6332 -14.6332 -14.6009 -14.6009 -14.4639 -14.4639 -14.4375 -14.4375 -14.0210 -14.0210 -9.7049 -9.7049 -9.6865 -9.6865 -9.4589 -9.4589 -9.4440 -9.4440 -9.4138 -9.4138 -9.3986 -9.3986 -9.3026 -9.3026 -9.0505 -9.0505 -9.0339 -9.0339 -4.2399 -4.2399 -3.5155 -3.5155 -2.8025 -2.8025 -2.6447 -2.6447 -2.2894 -2.2894 -2.1059 -2.1059 -2.0332 -2.0332 -1.4287 -1.4287 -1.1039 -1.1039 -0.8999 -0.8999 -0.7757 -0.7757 -0.7059 -0.7059 -0.6186 -0.6186 -0.5892 -0.5892 -0.4120 -0.4120 -0.2933 -0.2933 -0.2378 -0.2378 -0.1852 -0.1852 -0.0364 -0.0364 0.8209 0.8209 1.0423 1.0423 1.0879 1.0879 1.9855 1.9855 4.3704 4.3704 4.4659 4.4659 6.8886 6.8886 6.9799 6.9799 7.5265 7.5265 7.7071 7.7071 7.8812 7.8812 8.0062 8.0063 8.1336 8.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1008 0.2088 ( 13665 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0028 -26.0028 -25.9964 -25.9964 -25.6061 -25.6061 -15.3137 -15.3137 -14.6252 -14.6252 -14.6092 -14.6092 -14.4711 -14.4711 -14.4340 -14.4340 -14.0491 -14.0491 -9.7046 -9.7046 -9.6787 -9.6787 -9.4599 -9.4599 -9.4318 -9.4318 -9.4205 -9.4205 -9.3918 -9.3918 -9.2967 -9.2967 -9.0468 -9.0468 -9.0239 -9.0239 -4.2296 -4.2296 -3.5252 -3.5252 -2.7997 -2.7997 -2.5820 -2.5820 -2.3450 -2.3450 -2.2370 -2.2370 -2.0062 -2.0062 -1.2934 -1.2934 -1.0842 -1.0842 -1.0231 -1.0231 -0.8316 -0.8316 -0.7881 -0.7881 -0.6066 -0.6066 -0.5523 -0.5523 -0.3716 -0.3716 -0.2609 -0.2609 -0.2392 -0.2392 -0.1854 -0.1854 -0.0121 -0.0121 0.8363 0.8363 1.0099 1.0099 1.1063 1.1063 2.0476 2.0476 4.3101 4.3101 4.4455 4.4455 6.8325 6.8325 6.9543 6.9543 7.5836 7.5836 7.6483 7.6483 7.7008 7.7008 8.0082 8.0082 8.1645 8.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1008 0.4570 ( 13678 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0023 -26.0023 -25.9970 -25.9970 -25.6061 -25.6061 -15.3174 -15.3174 -14.6231 -14.6231 -14.6133 -14.6133 -14.4691 -14.4691 -14.4353 -14.4353 -14.0413 -14.0413 -9.7017 -9.7017 -9.6813 -9.6813 -9.4563 -9.4563 -9.4338 -9.4338 -9.4187 -9.4187 -9.3947 -9.3947 -9.2998 -9.2998 -9.0481 -9.0481 -9.0294 -9.0294 -4.2318 -4.2318 -3.5245 -3.5245 -2.7919 -2.7919 -2.5799 -2.5799 -2.2972 -2.2972 -2.1874 -2.1874 -2.0022 -2.0022 -1.3452 -1.3452 -1.1371 -1.1371 -0.9025 -0.9025 -0.8732 -0.8732 -0.7831 -0.7831 -0.7388 -0.7388 -0.5739 -0.5739 -0.3068 -0.3068 -0.2579 -0.2579 -0.2309 -0.2309 -0.1909 -0.1909 -0.0295 -0.0295 0.7935 0.7935 1.0312 1.0312 1.0947 1.0947 2.0368 2.0368 4.3397 4.3397 4.4787 4.4787 6.9066 6.9066 6.9914 6.9914 7.4512 7.4512 7.6419 7.6419 7.7194 7.7194 8.0364 8.0364 8.2537 8.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1008-0.2877 ( 13688 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0019 -26.0019 -25.9974 -25.9974 -25.6061 -25.6061 -15.3204 -15.3204 -14.6250 -14.6250 -14.6147 -14.6147 -14.4650 -14.4650 -14.4378 -14.4378 -14.0335 -14.0335 -9.6976 -9.6976 -9.6856 -9.6856 -9.4501 -9.4501 -9.4395 -9.4395 -9.4136 -9.4136 -9.4012 -9.4012 -9.3032 -9.3032 -9.0501 -9.0501 -9.0334 -9.0334 -4.2108 -4.2108 -3.5056 -3.5056 -2.8087 -2.8087 -2.6583 -2.6583 -2.2626 -2.2626 -2.1255 -2.1255 -1.9858 -1.9858 -1.4143 -1.4143 -1.1058 -1.1058 -0.9317 -0.9317 -0.8388 -0.8388 -0.7873 -0.7873 -0.6681 -0.6681 -0.5303 -0.5303 -0.3577 -0.3577 -0.3275 -0.3275 -0.1963 -0.1963 -0.1559 -0.1559 -0.1005 -0.1005 0.7454 0.7454 1.0504 1.0504 1.0920 1.0920 2.0155 2.0155 4.3721 4.3721 4.5181 4.5181 6.9251 6.9251 7.0307 7.0307 7.2749 7.2749 7.6085 7.6085 7.8508 7.8508 7.9856 7.9856 8.1198 8.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1008-0.0395 ( 13676 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0025 -26.0025 -25.9968 -25.9968 -25.6061 -25.6061 -15.3167 -15.3167 -14.6271 -14.6271 -14.6103 -14.6103 -14.4697 -14.4697 -14.4342 -14.4342 -14.0414 -14.0414 -9.7016 -9.7016 -9.6820 -9.6820 -9.4549 -9.4549 -9.4371 -9.4371 -9.4155 -9.4155 -9.3973 -9.3973 -9.3000 -9.3000 -9.0481 -9.0481 -9.0287 -9.0287 -4.2084 -4.2084 -3.5062 -3.5062 -2.8206 -2.8206 -2.6605 -2.6605 -2.3028 -2.3028 -2.1749 -2.1749 -1.9947 -1.9947 -1.3781 -1.3781 -1.1218 -1.1218 -0.9161 -0.9161 -0.7915 -0.7915 -0.7504 -0.7504 -0.6738 -0.6738 -0.5253 -0.5253 -0.3812 -0.3812 -0.2729 -0.2729 -0.2321 -0.2321 -0.1796 -0.1796 -0.0642 -0.0642 0.7931 0.7931 1.0248 1.0248 1.0970 1.0970 2.0248 2.0248 4.3461 4.3461 4.4839 4.4839 6.8640 6.8640 7.0006 7.0006 7.3573 7.3573 7.5855 7.5855 7.7046 7.7046 8.0709 8.0709 8.2248 8.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3332 0.3211 ( 13675 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0021 -26.0021 -25.9972 -25.9972 -25.6061 -25.6061 -15.3182 -15.3182 -14.6276 -14.6276 -14.6071 -14.6071 -14.4723 -14.4723 -14.4354 -14.4354 -14.0397 -14.0397 -9.7001 -9.7001 -9.6817 -9.6817 -9.4556 -9.4556 -9.4347 -9.4347 -9.4142 -9.4142 -9.3939 -9.3939 -9.2988 -9.2988 -9.0481 -9.0481 -9.0295 -9.0295 -4.2299 -4.2299 -3.5206 -3.5206 -2.8243 -2.8243 -2.6219 -2.6219 -2.2944 -2.2944 -2.2194 -2.2194 -2.0065 -2.0065 -1.3043 -1.3043 -1.1083 -1.1083 -0.9336 -0.9336 -0.8371 -0.8371 -0.8015 -0.8015 -0.6638 -0.6638 -0.5296 -0.5296 -0.3465 -0.3465 -0.2962 -0.2962 -0.2274 -0.2274 -0.1582 -0.1582 -0.0202 -0.0202 0.7990 0.7990 1.0012 1.0012 1.0758 1.0758 2.0476 2.0476 4.3276 4.3276 4.4681 4.4681 6.7727 6.7727 6.9326 6.9326 7.5458 7.5458 7.6920 7.6920 7.8812 7.8812 8.0085 8.0085 8.2221 8.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3332 0.5693 ( 13666 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0014 -26.0014 -25.9979 -25.9979 -25.6061 -25.6061 -15.3218 -15.3218 -14.6261 -14.6261 -14.6104 -14.6104 -14.4720 -14.4720 -14.4349 -14.4349 -14.0321 -14.0321 -9.6956 -9.6956 -9.6863 -9.6863 -9.4492 -9.4492 -9.4399 -9.4399 -9.4096 -9.4096 -9.3987 -9.3987 -9.3029 -9.3029 -9.0505 -9.0505 -9.0336 -9.0336 -4.2258 -4.2258 -3.5166 -3.5166 -2.7769 -2.7769 -2.6733 -2.6733 -2.2537 -2.2537 -2.1733 -2.1733 -1.9998 -1.9998 -1.3721 -1.3721 -1.1167 -1.1167 -0.9852 -0.9852 -0.8076 -0.8076 -0.7587 -0.7587 -0.7388 -0.7388 -0.5012 -0.5012 -0.3607 -0.3607 -0.2751 -0.2751 -0.1898 -0.1898 -0.1501 -0.1501 -0.0756 -0.0756 0.7587 0.7587 1.0379 1.0379 1.0687 1.0687 2.0304 2.0304 4.3580 4.3580 4.5026 4.5026 6.8021 6.8021 6.9588 6.9588 7.5011 7.5011 7.6057 7.6057 7.7819 7.7819 8.0463 8.0463 8.2730 8.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3332-0.1755 ( 13677 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0013 -26.0013 -25.9980 -25.9980 -25.6061 -25.6061 -15.3160 -15.3160 -14.6281 -14.6281 -14.6111 -14.6111 -14.4674 -14.4674 -14.4386 -14.4386 -14.0400 -14.0400 -9.6962 -9.6962 -9.6846 -9.6846 -9.4490 -9.4490 -9.4375 -9.4375 -9.4136 -9.4136 -9.3993 -9.3993 -9.2994 -9.2994 -9.0479 -9.0479 -9.0290 -9.0290 -4.2263 -4.2263 -3.5093 -3.5093 -2.7913 -2.7913 -2.6767 -2.6767 -2.2792 -2.2792 -2.1282 -2.1282 -1.9995 -1.9995 -1.3987 -1.3987 -1.0965 -1.0965 -1.0073 -1.0073 -0.8402 -0.8402 -0.7718 -0.7718 -0.6838 -0.6838 -0.5330 -0.5330 -0.3459 -0.3459 -0.2919 -0.2919 -0.2075 -0.2075 -0.1478 -0.1478 -0.0796 -0.0796 0.7867 0.7867 1.0575 1.0575 1.0919 1.0919 2.0137 2.0137 4.3733 4.3733 4.4887 4.4887 6.9078 6.9078 6.9995 6.9995 7.3636 7.3636 7.6105 7.6105 7.8734 7.8734 8.0173 8.0173 8.1605 8.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3332 0.0728 ( 13694 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0020 -26.0020 -25.9973 -25.9973 -25.6061 -25.6061 -15.3123 -15.3123 -14.6292 -14.6292 -14.6080 -14.6080 -14.4694 -14.4694 -14.4377 -14.4377 -14.0476 -14.0476 -9.7002 -9.7002 -9.6805 -9.6805 -9.4550 -9.4550 -9.4325 -9.4325 -9.4176 -9.4176 -9.3953 -9.3953 -9.2954 -9.2954 -9.0462 -9.0462 -9.0240 -9.0240 -4.2304 -4.2304 -3.5129 -3.5129 -2.8477 -2.8477 -2.6149 -2.6149 -2.3193 -2.3193 -2.1704 -2.1704 -2.0073 -2.0073 -1.3840 -1.3840 -1.0578 -1.0578 -0.9116 -0.9116 -0.8370 -0.8370 -0.7755 -0.7755 -0.7138 -0.7138 -0.5706 -0.5706 -0.3295 -0.3295 -0.2954 -0.2954 -0.2300 -0.2300 -0.1757 -0.1757 -0.0244 -0.0244 0.8278 0.8278 1.0253 1.0253 1.0964 1.0964 2.0289 2.0289 4.3447 4.3447 4.4528 4.4528 6.8665 6.8665 6.9841 6.9841 7.5220 7.5220 7.5898 7.5898 7.7660 7.7660 8.0961 8.0961 8.2846 8.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3639-0.0158 ( 13668 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3358 -36.3358 -35.7193 -35.7193 -26.0010 -26.0010 -25.9982 -25.9982 -25.6061 -25.6061 -15.3221 -15.3221 -14.6288 -14.6288 -14.6063 -14.6063 -14.4763 -14.4763 -14.4343 -14.4343 -14.0304 -14.0304 -9.6938 -9.6938 -9.6875 -9.6875 -9.4484 -9.4484 -9.4417 -9.4417 -9.4039 -9.4039 -9.3973 -9.3973 -9.3026 -9.3026 -9.0507 -9.0507 -9.0338 -9.0338 -4.2092 -4.2092 -3.4904 -3.4904 -2.8452 -2.8452 -2.7591 -2.7591 -2.2660 -2.2660 -2.2023 -2.2023 -1.9980 -1.9980 -1.3471 -1.3471 -0.9621 -0.9621 -0.9376 -0.9376 -0.8591 -0.8591 -0.7847 -0.7847 -0.5898 -0.5898 -0.4907 -0.4907 -0.3737 -0.3737 -0.3422 -0.3422 -0.2014 -0.2014 -0.1568 -0.1568 -0.0611 -0.0611 0.7544 0.7544 0.9841 0.9841 1.0434 1.0434 2.0285 2.0285 4.3485 4.3485 4.5022 4.5022 6.6816 6.6816 6.9437 6.9437 7.4920 7.4920 7.7432 7.7432 7.8564 7.8564 7.9960 7.9960 8.3612 8.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3639 0.2325 ( 13687 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7194 -35.7194 -26.0006 -26.0006 -25.9987 -25.9987 -25.6061 -25.6061 -15.3169 -15.3169 -14.6277 -14.6277 -14.6091 -14.6091 -14.4733 -14.4733 -14.4368 -14.4368 -14.0383 -14.0383 -9.6937 -9.6937 -9.6863 -9.6863 -9.4468 -9.4468 -9.4407 -9.4407 -9.4068 -9.4068 -9.3981 -9.3981 -9.2993 -9.2993 -9.0484 -9.0484 -9.0291 -9.0291 -4.2268 -4.2268 -3.4984 -3.4984 -2.8070 -2.8070 -2.7321 -2.7321 -2.2828 -2.2828 -2.1718 -2.1718 -1.9984 -1.9984 -1.3756 -1.3756 -1.0747 -1.0747 -0.9241 -0.9241 -0.8112 -0.8112 -0.7774 -0.7774 -0.7171 -0.7171 -0.5195 -0.5195 -0.3547 -0.3547 -0.2527 -0.2527 -0.2119 -0.2119 -0.1720 -0.1720 -0.0554 -0.0554 0.7906 0.7906 1.0300 1.0300 1.0555 1.0555 2.0187 2.0187 4.3602 4.3602 4.4822 4.4822 6.7669 6.7669 6.9476 6.9476 7.5399 7.5399 7.7077 7.7077 7.8346 7.8346 8.0447 8.0447 8.3098 8.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3639-0.5123 ( 13670 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0000 -26.0000 -25.9993 -25.9993 -25.6061 -25.6061 -15.3111 -15.3111 -14.6281 -14.6281 -14.6114 -14.6114 -14.4687 -14.4687 -14.4406 -14.4406 -14.0460 -14.0460 -9.6927 -9.6927 -9.6855 -9.6855 -9.4448 -9.4448 -9.4402 -9.4402 -9.4101 -9.4101 -9.4001 -9.4001 -9.2946 -9.2946 -9.0459 -9.0459 -9.0239 -9.0239 -4.2549 -4.2549 -3.5220 -3.5220 -2.7583 -2.7583 -2.6490 -2.6490 -2.3108 -2.3108 -2.1293 -2.1293 -2.0040 -2.0040 -1.4417 -1.4417 -1.0544 -1.0544 -1.0499 -1.0499 -0.8319 -0.8319 -0.7543 -0.7543 -0.6761 -0.6761 -0.5871 -0.5871 -0.3514 -0.3514 -0.2965 -0.2965 -0.2025 -0.2025 -0.1546 -0.1546 -0.0177 -0.0177 0.8047 0.8047 1.0566 1.0566 1.0985 1.0985 1.9862 1.9862 4.3718 4.3718 4.4669 4.4669 6.9540 6.9540 6.9955 6.9955 7.5811 7.5811 7.6513 7.6513 7.9614 7.9614 8.0515 8.0515 8.1805 8.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3639-0.2640 ( 13672 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0007 -26.0007 -25.9986 -25.9986 -25.6061 -25.6061 -15.3164 -15.3164 -14.6291 -14.6291 -14.6093 -14.6093 -14.4697 -14.4697 -14.4397 -14.4397 -14.0380 -14.0380 -9.6934 -9.6934 -9.6860 -9.6860 -9.4481 -9.4481 -9.4397 -9.4397 -9.4078 -9.4078 -9.3988 -9.3988 -9.2977 -9.2977 -9.0474 -9.0474 -9.0295 -9.0295 -4.2382 -4.2382 -3.5134 -3.5134 -2.8135 -2.8135 -2.6685 -2.6685 -2.2843 -2.2843 -2.1594 -2.1594 -2.0035 -2.0035 -1.4234 -1.4234 -1.0448 -1.0448 -0.9229 -0.9229 -0.8257 -0.8257 -0.7594 -0.7594 -0.6863 -0.6863 -0.5530 -0.5530 -0.3588 -0.3588 -0.2724 -0.2724 -0.2515 -0.2515 -0.1705 -0.1705 -0.0148 -0.0148 0.7840 0.7840 1.0302 1.0302 1.0530 1.0530 1.9993 1.9993 4.3674 4.3674 4.4806 4.4806 6.8560 6.8560 6.9498 6.9498 7.5677 7.5677 7.7452 7.7452 7.9107 7.9107 8.0870 8.0870 8.1666 8.1666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1316 0.0965 ( 13667 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0022 -26.0022 -25.9971 -25.9971 -25.6061 -25.6061 -15.3176 -15.3176 -14.6267 -14.6267 -14.6081 -14.6081 -14.4751 -14.4751 -14.4329 -14.4329 -14.0397 -14.0397 -9.7002 -9.7002 -9.6826 -9.6826 -9.4538 -9.4538 -9.4386 -9.4386 -9.4104 -9.4104 -9.3950 -9.3950 -9.2999 -9.2999 -9.0486 -9.0486 -9.0289 -9.0289 -4.2093 -4.2093 -3.4956 -3.4956 -2.8222 -2.8222 -2.7277 -2.7277 -2.3080 -2.3080 -2.2186 -2.2186 -1.9942 -1.9942 -1.3518 -1.3518 -1.0175 -1.0175 -0.9603 -0.9603 -0.7842 -0.7842 -0.7624 -0.7624 -0.5959 -0.5959 -0.5096 -0.5096 -0.3901 -0.3901 -0.3289 -0.3289 -0.2219 -0.2219 -0.1607 -0.1607 -0.0442 -0.0442 0.7912 0.7912 1.0057 1.0057 1.0567 1.0567 2.0304 2.0304 4.3308 4.3308 4.4791 4.4791 6.7187 6.7187 6.9709 6.9709 7.4983 7.4983 7.6710 7.6710 7.8183 7.8183 8.0162 8.0162 8.2117 8.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1316 0.3448 ( 13689 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0019 -26.0019 -25.9974 -25.9974 -25.6061 -25.6061 -15.3125 -15.3125 -14.6253 -14.6253 -14.6113 -14.6113 -14.4705 -14.4705 -14.4371 -14.4371 -14.0475 -14.0475 -9.6998 -9.6998 -9.6811 -9.6811 -9.4538 -9.4538 -9.4350 -9.4350 -9.4154 -9.4154 -9.3949 -9.3949 -9.2960 -9.2960 -9.0467 -9.0467 -9.0239 -9.0239 -4.2333 -4.2333 -3.5078 -3.5078 -2.8164 -2.8164 -2.6497 -2.6497 -2.3233 -2.3233 -2.1822 -2.1822 -1.9986 -1.9986 -1.3963 -1.3963 -0.9842 -0.9842 -0.8830 -0.8830 -0.8597 -0.8597 -0.8011 -0.8011 -0.7409 -0.7409 -0.5886 -0.5886 -0.3120 -0.3120 -0.2836 -0.2836 -0.2460 -0.2460 -0.1729 -0.1729 -0.0184 -0.0184 0.8161 0.8161 1.0361 1.0361 1.0786 1.0786 2.0259 2.0259 4.3419 4.3419 4.4562 4.4562 6.8431 6.8431 6.9949 6.9949 7.5186 7.5186 7.7449 7.7449 7.8990 7.8990 7.9742 7.9742 8.1810 8.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1316-0.4000 ( 13680 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0012 -26.0012 -25.9981 -25.9981 -25.6061 -25.6061 -15.3156 -15.3156 -14.6247 -14.6247 -14.6154 -14.6154 -14.4662 -14.4662 -14.4399 -14.4399 -14.0396 -14.0396 -9.6961 -9.6961 -9.6845 -9.6845 -9.4493 -9.4493 -9.4385 -9.4385 -9.4136 -9.4136 -9.3984 -9.3984 -9.2987 -9.2987 -9.0474 -9.0474 -9.0294 -9.0294 -4.2400 -4.2400 -3.5177 -3.5177 -2.7780 -2.7780 -2.6308 -2.6308 -2.2858 -2.2858 -2.1299 -2.1299 -1.9957 -1.9957 -1.4463 -1.4463 -1.0735 -1.0735 -0.9699 -0.9699 -0.8612 -0.8612 -0.7378 -0.7378 -0.6608 -0.6608 -0.5998 -0.5998 -0.3662 -0.3662 -0.3042 -0.3042 -0.2196 -0.2196 -0.1573 -0.1573 -0.0315 -0.0315 0.7749 0.7749 1.0545 1.0545 1.0820 1.0820 1.9894 1.9894 4.3778 4.3778 4.4915 4.4915 6.9712 6.9712 7.0564 7.0564 7.4610 7.4610 7.6325 7.6325 7.8818 7.8818 8.0668 8.0668 8.1175 8.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1316-0.1518 ( 13678 PWs) bands (ev): -64.8946 -64.8946 -39.0629 -39.0629 -36.3359 -36.3359 -35.7193 -35.7193 -26.0016 -26.0016 -25.9977 -25.9977 -25.6061 -25.6061 -15.3207 -15.3207 -14.6268 -14.6268 -14.6117 -14.6117 -14.4701 -14.4701 -14.4362 -14.4362 -14.0318 -14.0318 -9.6963 -9.6963 -9.6862 -9.6862 -9.4493 -9.4493 -9.4417 -9.4417 -9.4085 -9.4085 -9.3989 -9.3989 -9.3027 -9.3027 -9.0500 -9.0500 -9.0334 -9.0334 -4.2167 -4.2167 -3.5044 -3.5044 -2.7962 -2.7962 -2.7049 -2.7049 -2.2674 -2.2674 -2.1634 -2.1634 -1.9902 -1.9902 -1.4054 -1.4054 -1.1264 -1.1264 -0.9351 -0.9351 -0.7478 -0.7478 -0.7259 -0.7259 -0.6830 -0.6830 -0.4982 -0.4982 -0.3957 -0.3957 -0.2826 -0.2826 -0.2351 -0.2351 -0.1623 -0.1623 -0.0747 -0.0747 0.7486 0.7486 1.0342 1.0342 1.0533 1.0533 1.9961 1.9961 4.3695 4.3695 4.5117 4.5117 6.8201 6.8201 6.9991 6.9991 7.4808 7.4808 7.6195 7.6195 7.8312 7.8312 8.0938 8.0938 8.1846 8.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8065 ev ! total energy = -536.99559211 Ry Harris-Foulkes estimate = -536.99559211 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -332.42263066 Ry hartree contribution = 194.29099506 Ry xc contribution = -110.20849793 Ry ewald contribution = -288.65545857 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K3TcC4xN2Ox2.save init_run : 9.32s CPU 9.60s WALL ( 1 calls) electrons : 250.99s CPU 254.95s WALL ( 1 calls) Called by init_run: wfcinit : 8.27s CPU 8.41s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 217.02s CPU 219.19s WALL ( 11 calls) sum_band : 31.76s CPU 32.73s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.15s CPU 0.15s WALL ( 12 calls) newd : 1.96s CPU 2.81s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.52s WALL ( 966 calls) cegterg : 211.50s CPU 213.47s WALL ( 462 calls) Called by sum_band: sum_band:bec : 2.77s CPU 2.80s WALL ( 462 calls) addusdens : 1.43s CPU 2.06s WALL ( 11 calls) Called by *egterg: h_psi : 139.00s CPU 140.79s WALL ( 2016 calls) s_psi : 8.01s CPU 8.06s WALL ( 2016 calls) g_psi : 0.20s CPU 0.20s WALL ( 1512 calls) cdiaghg : 48.48s CPU 48.59s WALL ( 1974 calls) cegterg:over : 8.93s CPU 8.81s WALL ( 1512 calls) cegterg:upda : 6.28s CPU 6.33s WALL ( 1512 calls) cegterg:last : 2.33s CPU 2.37s WALL ( 462 calls) cdiaghg:chol : 1.91s CPU 2.02s WALL ( 1974 calls) cdiaghg:inve : 1.46s CPU 1.46s WALL ( 1974 calls) cdiaghg:para : 3.16s CPU 3.24s WALL ( 3948 calls) Called by h_psi: h_psi:vloc : 120.17s CPU 121.93s WALL ( 2016 calls) h_psi:vnl : 18.46s CPU 18.45s WALL ( 2016 calls) add_vuspsi : 8.80s CPU 8.87s WALL ( 2016 calls) General routines calbec : 13.05s CPU 12.98s WALL ( 2478 calls) fft : 0.52s CPU 0.51s WALL ( 356 calls) ffts : 0.06s CPU 0.04s WALL ( 92 calls) fftw : 134.66s CPU 136.66s WALL ( 652064 calls) interpolate : 0.16s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 87.72s CPU 89.59s WALL ( 652512 calls) PWSCF : 4m36.52s CPU 4m47.46s WALL This run was terminated on: 4:30:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=