Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 31 9 3081 1357 218 Max 54 32 10 3088 1380 223 Sum 1943 1123 337 111097 49155 7915 bravais-lattice index = 14 lattice parameter (alat) = 9.5032 a.u. unit-cell volume = 1128.0328 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.503201 celldm(2)= 1.000000 celldm(3)= 1.748263 celldm(4)= 0.378312 celldm(5)= 0.378312 celldm(6)= 0.554256 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.554256 0.832346 0.000000 ) a(3) = ( 0.661389 0.354192 1.579093 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.665895 -0.269480 ) b(2) = ( 0.000000 1.201423 -0.269480 ) b(3) = ( 0.000000 0.000000 0.633275 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2110916), wk = 0.0185185 k( 3) = ( 0.0000000 0.2002371 -0.0449133), wk = 0.0185185 k( 4) = ( 0.0000000 0.2002371 0.1661783), wk = 0.0185185 k( 5) = ( 0.0000000 0.2002371 -0.2560049), wk = 0.0185185 k( 6) = ( 0.0000000 0.4004743 -0.0898267), wk = 0.0185185 k( 7) = ( 0.0000000 0.4004743 0.1212649), wk = 0.0185185 k( 8) = ( 0.0000000 0.4004743 -0.3009183), wk = 0.0185185 k( 9) = ( 0.0000000 -0.6007114 0.1347400), wk = 0.0092593 k( 10) = ( 0.0000000 -0.6007114 0.3458316), wk = 0.0185185 k( 11) = ( 0.1666667 -0.1109826 -0.0449133), wk = 0.0185185 k( 12) = ( 0.1666667 -0.1109826 0.1661783), wk = 0.0185185 k( 13) = ( 0.1666667 -0.1109826 -0.2560049), wk = 0.0185185 k( 14) = ( 0.1666667 0.0892546 -0.0898267), wk = 0.0185185 k( 15) = ( 0.1666667 0.0892546 0.1212649), wk = 0.0185185 k( 16) = ( 0.1666667 0.0892546 -0.3009183), wk = 0.0185185 k( 17) = ( 0.1666667 0.2894917 -0.1347400), wk = 0.0185185 k( 18) = ( 0.1666667 0.2894917 0.0763516), wk = 0.0185185 k( 19) = ( 0.1666667 0.2894917 -0.3458316), wk = 0.0185185 k( 20) = ( 0.1666667 -0.7116939 0.0898267), wk = 0.0185185 k( 21) = ( 0.1666667 -0.7116939 0.3009183), wk = 0.0185185 k( 22) = ( 0.1666667 -0.7116939 -0.1212649), wk = 0.0185185 k( 23) = ( 0.1666667 -0.5114568 0.0449133), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5114568 0.2560049), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5114568 -0.1661783), wk = 0.0185185 k( 26) = ( 0.1666667 -0.3112197 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.3112197 0.2110916), wk = 0.0185185 k( 28) = ( 0.1666667 -0.3112197 -0.2110916), wk = 0.0185185 k( 29) = ( 0.3333333 -0.2219651 -0.0898267), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2219651 0.1212649), wk = 0.0185185 k( 31) = ( 0.3333333 -0.2219651 -0.3009183), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0217280 -0.1347400), wk = 0.0185185 k( 33) = ( 0.3333333 -0.0217280 0.0763516), wk = 0.0185185 k( 34) = ( 0.3333333 -0.0217280 -0.3458316), wk = 0.0185185 k( 35) = ( 0.3333333 0.1785091 -0.1796533), wk = 0.0185185 k( 36) = ( 0.3333333 0.1785091 0.0314383), wk = 0.0185185 k( 37) = ( 0.3333333 0.1785091 -0.3907449), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8226765 0.0449133), wk = 0.0185185 k( 39) = ( 0.3333333 -0.8226765 0.2560049), wk = 0.0185185 k( 40) = ( 0.3333333 -0.8226765 -0.1661783), wk = 0.0185185 k( 41) = ( 0.3333333 -0.6224394 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.6224394 0.2110916), wk = 0.0185185 k( 43) = ( 0.3333333 -0.6224394 -0.2110916), wk = 0.0185185 k( 44) = ( 0.3333333 -0.4222023 -0.0449133), wk = 0.0185185 k( 45) = ( 0.3333333 -0.4222023 0.1661783), wk = 0.0185185 k( 46) = ( 0.3333333 -0.4222023 -0.2560049), wk = 0.0185185 k( 47) = ( -0.5000000 0.3329477 0.1347400), wk = 0.0092593 k( 48) = ( -0.5000000 0.3329477 0.3458316), wk = 0.0185185 k( 49) = ( -0.5000000 0.5331848 0.0898267), wk = 0.0185185 k( 50) = ( -0.5000000 0.5331848 0.3009183), wk = 0.0185185 k( 51) = ( -0.5000000 0.5331848 -0.1212649), wk = 0.0185185 k( 52) = ( -0.5000000 0.7334219 0.0449133), wk = 0.0185185 k( 53) = ( -0.5000000 0.7334219 0.2560049), wk = 0.0185185 k( 54) = ( -0.5000000 0.7334219 -0.1661783), wk = 0.0185185 k( 55) = ( -0.5000000 -0.2677637 0.2694800), wk = 0.0092593 k( 56) = ( -0.5000000 -0.2677637 0.4805716), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 111097 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 49155 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 356, 76) NL pseudopotentials 0.67 Mb ( 178, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3088) G-vector shells 0.02 Mb ( 3023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 356, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 25.4 secs total energy = -304.84960596 Ry Harris-Foulkes estimate = -307.11902608 Ry estimated scf accuracy < 3.21275961 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 3.1 total cpu time spent up to now is 44.0 secs total energy = -305.75060257 Ry Harris-Foulkes estimate = -306.96851928 Ry estimated scf accuracy < 2.43011697 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -305.72175412 Ry Harris-Foulkes estimate = -305.94589966 Ry estimated scf accuracy < 0.34067831 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 4.6 total cpu time spent up to now is 77.9 secs total energy = -306.23648878 Ry Harris-Foulkes estimate = -306.50784348 Ry estimated scf accuracy < 0.86730410 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.7 secs total energy = -306.19564755 Ry Harris-Foulkes estimate = -306.25877855 Ry estimated scf accuracy < 0.35448065 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -306.25470062 Ry Harris-Foulkes estimate = -306.25397050 Ry estimated scf accuracy < 0.05095395 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 2.1 total cpu time spent up to now is 116.2 secs total energy = -306.25538963 Ry Harris-Foulkes estimate = -306.25572874 Ry estimated scf accuracy < 0.05401322 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 127.1 secs total energy = -306.26642605 Ry Harris-Foulkes estimate = -306.25557950 Ry estimated scf accuracy < 0.05163031 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 2.2 total cpu time spent up to now is 138.9 secs total energy = -306.28737040 Ry Harris-Foulkes estimate = -306.26684396 Ry estimated scf accuracy < 0.07448962 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 2.1 total cpu time spent up to now is 151.1 secs total energy = -306.27955855 Ry Harris-Foulkes estimate = -306.29117496 Ry estimated scf accuracy < 0.14094615 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 162.0 secs total energy = -306.22375674 Ry Harris-Foulkes estimate = -306.28003360 Ry estimated scf accuracy < 0.11999993 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 5.2 total cpu time spent up to now is 182.5 secs total energy = -306.24310308 Ry Harris-Foulkes estimate = -306.24267845 Ry estimated scf accuracy < 0.00598790 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-06, avg # of iterations = 6.1 total cpu time spent up to now is 200.9 secs total energy = -306.24120053 Ry Harris-Foulkes estimate = -306.24475192 Ry estimated scf accuracy < 0.00854697 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-06, avg # of iterations = 2.6 total cpu time spent up to now is 213.1 secs total energy = -306.24224579 Ry Harris-Foulkes estimate = -306.24191989 Ry estimated scf accuracy < 0.00337850 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 2.9 total cpu time spent up to now is 225.9 secs total energy = -306.24029609 Ry Harris-Foulkes estimate = -306.24277291 Ry estimated scf accuracy < 0.00441071 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 4.3 total cpu time spent up to now is 243.6 secs total energy = -306.24063411 Ry Harris-Foulkes estimate = -306.24097101 Ry estimated scf accuracy < 0.00059933 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-07, avg # of iterations = 4.2 total cpu time spent up to now is 259.8 secs total energy = -306.24080669 Ry Harris-Foulkes estimate = -306.24080828 Ry estimated scf accuracy < 0.00001239 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 4.0 total cpu time spent up to now is 281.8 secs total energy = -306.24083501 Ry Harris-Foulkes estimate = -306.24083876 Ry estimated scf accuracy < 0.00001087 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.8 total cpu time spent up to now is 301.1 secs total energy = -306.24083457 Ry Harris-Foulkes estimate = -306.24084027 Ry estimated scf accuracy < 0.00001163 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 312.0 secs total energy = -306.24083559 Ry Harris-Foulkes estimate = -306.24083529 Ry estimated scf accuracy < 0.00000209 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 334.6 secs total energy = -306.24083232 Ry Harris-Foulkes estimate = -306.24084292 Ry estimated scf accuracy < 0.00002302 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 3.3 total cpu time spent up to now is 355.0 secs total energy = -306.24083579 Ry Harris-Foulkes estimate = -306.24083595 Ry estimated scf accuracy < 0.00000028 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 3.8 total cpu time spent up to now is 374.8 secs total energy = -306.24083583 Ry Harris-Foulkes estimate = -306.24083593 Ry estimated scf accuracy < 0.00000022 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 385.7 secs total energy = -306.24083583 Ry Harris-Foulkes estimate = -306.24083585 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 403.8 secs total energy = -306.24083586 Ry Harris-Foulkes estimate = -306.24083587 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.0 total cpu time spent up to now is 414.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6151 PWs) bands (ev): -17.8209 -17.8209 -17.3581 -17.3581 -16.4214 -16.4214 -15.7411 -15.7411 -15.7317 -15.7317 -15.7142 -15.7142 -15.6756 -15.6756 -15.6683 -15.6683 -7.7814 -7.7814 -6.4963 -6.4963 -5.0102 -5.0102 -4.1628 -4.1628 -3.9894 -3.9894 -3.7401 -3.7401 -3.6849 -3.6849 -3.5442 -3.5442 -1.3316 -1.3316 -1.2989 -1.2989 -0.9731 -0.9731 -0.8582 -0.8582 -0.4832 -0.4832 -0.2829 -0.2829 -0.1496 -0.1496 -0.1045 -0.1045 0.0066 0.0066 0.0150 0.0150 0.1159 0.1159 0.7056 0.7056 0.8412 0.8412 1.0622 1.0622 1.4612 1.4612 1.4723 1.4723 7.3338 7.3338 9.6989 9.6989 10.0284 10.0284 10.4497 10.4497 11.4186 11.4186 11.4411 11.4411 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 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 0.2111 ( 6145 PWs) bands (ev): -17.7353 -17.7353 -17.5170 -17.5170 -16.2096 -16.2096 -15.8804 -15.8804 -15.7286 -15.7286 -15.7220 -15.7220 -15.6738 -15.6738 -15.6701 -15.6701 -7.5318 -7.5318 -6.9262 -6.9262 -4.6847 -4.6847 -4.2968 -4.2968 -3.9273 -3.9273 -3.7978 -3.7978 -3.6693 -3.6693 -3.5920 -3.5920 -1.2718 -1.2718 -1.1196 -1.1196 -1.0332 -1.0332 -0.7185 -0.7185 -0.5592 -0.5592 -0.4774 -0.4774 -0.1945 -0.1945 -0.1672 -0.1672 -0.0421 -0.0421 -0.0216 -0.0216 0.3712 0.3712 0.7132 0.7132 0.8498 0.8498 1.0106 1.0106 1.3972 1.3972 1.4158 1.4158 7.7885 7.7885 8.8377 8.8377 10.2943 10.2943 10.9374 10.9374 11.1103 11.1103 11.8371 11.8371 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 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 0.2002-0.0449 ( 6137 PWs) bands (ev): -17.7389 -17.7389 -17.2848 -17.2848 -16.4834 -16.4834 -15.8239 -15.8239 -15.7569 -15.7569 -15.7240 -15.7240 -15.7104 -15.7104 -15.6972 -15.6972 -7.6056 -7.6056 -6.3496 -6.3496 -5.1874 -5.1874 -4.1902 -4.1902 -4.0187 -4.0187 -3.7164 -3.7164 -3.6002 -3.6002 -3.4551 -3.4551 -1.4506 -1.4506 -1.2958 -1.2958 -0.9396 -0.9396 -0.8847 -0.8847 -0.5750 -0.5750 -0.4098 -0.4098 -0.1995 -0.1995 -0.1229 -0.1229 0.0080 0.0080 0.0997 0.0997 0.1785 0.1785 0.6652 0.6652 0.7926 0.7926 1.1152 1.1152 1.4037 1.4037 1.4292 1.4292 7.7795 7.7795 9.8516 9.8516 10.3311 10.3311 10.5812 10.5812 11.2885 11.2885 11.4031 11.4031 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 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 0.2002 0.1662 ( 6150 PWs) bands (ev): -17.6869 -17.6869 -17.3945 -17.3945 -16.3443 -16.3443 -15.9185 -15.9185 -15.7484 -15.7484 -15.7306 -15.7306 -15.7038 -15.7038 -15.6954 -15.6954 -7.4510 -7.4510 -6.6715 -6.6715 -4.9403 -4.9403 -4.2627 -4.2627 -3.9684 -3.9684 -3.7406 -3.7406 -3.6306 -3.6306 -3.4615 -3.4615 -1.3875 -1.3875 -1.1426 -1.1426 -1.1253 -1.1253 -0.7731 -0.7731 -0.6252 -0.6252 -0.5149 -0.5149 -0.1863 -0.1863 -0.1224 -0.1224 -0.0920 -0.0920 0.0430 0.0430 0.3765 0.3765 0.7111 0.7111 0.7848 0.7848 1.1192 1.1192 1.3042 1.3042 1.4169 1.4169 8.0183 8.0183 9.3395 9.3395 10.4012 10.4012 11.0335 11.0335 11.2540 11.2540 11.7193 11.7193 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 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 0.2002-0.2560 ( 6151 PWs) bands (ev): -17.6243 -17.6243 -17.4883 -17.4883 -16.2191 -16.2191 -16.0187 -16.0187 -15.7451 -15.7451 -15.7257 -15.7257 -15.7035 -15.7035 -15.6991 -15.6991 -7.2927 -7.2927 -6.9042 -6.9042 -4.7134 -4.7134 -4.4673 -4.4673 -3.8816 -3.8816 -3.7740 -3.7740 -3.5813 -3.5813 -3.5198 -3.5198 -1.3298 -1.3298 -1.1487 -1.1487 -1.0844 -1.0844 -0.7387 -0.7387 -0.6710 -0.6710 -0.5580 -0.5580 -0.2678 -0.2678 -0.1527 -0.1527 -0.0406 -0.0406 0.0639 0.0639 0.3914 0.3914 0.6592 0.6592 0.9334 0.9334 1.0314 1.0314 1.2959 1.2959 1.3930 1.3930 8.3438 8.3438 8.9075 8.9075 10.7071 10.7071 10.8646 10.8646 11.1151 11.1151 11.6526 11.6526 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 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 0.4005-0.0898 ( 6145 PWs) bands (ev): -17.5139 -17.5139 -17.1288 -17.1288 -16.6254 -16.6254 -16.1384 -16.1384 -15.7889 -15.7889 -15.7441 -15.7441 -15.7305 -15.7305 -15.7212 -15.7212 -7.1474 -7.1474 -6.1703 -6.1703 -5.3988 -5.3988 -4.4614 -4.4614 -3.9425 -3.9425 -3.5879 -3.5879 -3.4861 -3.4861 -3.3392 -3.3392 -1.6277 -1.6277 -1.3186 -1.3186 -1.0043 -1.0043 -0.9568 -0.9568 -0.8716 -0.8716 -0.4642 -0.4642 -0.2865 -0.2865 -0.1602 -0.1602 -0.0729 -0.0729 0.2053 0.2053 0.4913 0.4913 0.7226 0.7226 0.8032 0.8032 1.0659 1.0659 1.2200 1.2200 1.3117 1.3117 8.8396 8.8396 10.2848 10.2848 10.8507 10.8507 11.0455 11.0455 11.0751 11.0751 11.2482 11.2482 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 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 0.4005 0.1213 ( 6148 PWs) bands (ev): -17.5145 -17.5145 -17.1251 -17.1251 -16.6275 -16.6275 -16.1487 -16.1487 -15.7845 -15.7845 -15.7363 -15.7363 -15.7305 -15.7305 -15.7234 -15.7234 -7.1539 -7.1539 -6.1682 -6.1682 -5.4436 -5.4436 -4.2765 -4.2765 -4.0617 -4.0617 -3.6564 -3.6564 -3.4525 -3.4525 -3.2976 -3.2976 -1.5526 -1.5526 -1.2936 -1.2936 -1.1704 -1.1704 -1.0511 -1.0511 -0.6873 -0.6873 -0.6196 -0.6196 -0.3017 -0.3017 -0.1301 -0.1301 -0.0016 -0.0016 0.2196 0.2196 0.4694 0.4694 0.7051 0.7051 0.7909 0.7909 1.1218 1.1218 1.1509 1.1509 1.3922 1.3922 8.8594 8.8594 10.1478 10.1478 10.7923 10.7923 11.0400 11.0400 11.2939 11.2939 11.4274 11.4274 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 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 0.4005-0.3009 ( 6131 PWs) bands (ev): -17.3716 -17.3716 -17.3613 -17.3613 -16.3691 -16.3691 -16.3111 -16.3111 -15.7834 -15.7834 -15.7416 -15.7416 -15.7299 -15.7299 -15.7240 -15.7240 -6.8020 -6.8020 -6.7661 -6.7661 -4.9621 -4.9621 -4.6360 -4.6360 -3.8914 -3.8914 -3.6425 -3.6425 -3.4614 -3.4614 -3.3619 -3.3619 -1.5521 -1.5521 -1.2641 -1.2641 -1.1872 -1.1872 -0.9986 -0.9986 -0.7456 -0.7456 -0.5197 -0.5197 -0.3214 -0.3214 -0.1631 -0.1631 -0.0445 -0.0445 0.1622 0.1622 0.5363 0.5363 0.6463 0.6463 0.9641 0.9641 1.0772 1.0772 1.1619 1.1619 1.2854 1.2854 9.3840 9.3840 9.4864 9.4864 11.0653 11.0653 11.0858 11.0858 11.1319 11.1319 11.4196 11.4197 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 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 = 0.0000-0.6007 0.1347 ( 6138 PWs) bands (ev): -17.2385 -17.2385 -17.2106 -17.2106 -16.5399 -16.5399 -16.4621 -16.4621 -15.8015 -15.8015 -15.7597 -15.7597 -15.7329 -15.7329 -15.7299 -15.7299 -6.6035 -6.6035 -6.5371 -6.5371 -5.1656 -5.1656 -4.7956 -4.7956 -3.8756 -3.8756 -3.4645 -3.4645 -3.4374 -3.4374 -3.3512 -3.3512 -1.6594 -1.6594 -1.4685 -1.4685 -1.1205 -1.1205 -0.9762 -0.9762 -0.9355 -0.9355 -0.3878 -0.3878 -0.3116 -0.3116 -0.2059 -0.2059 -0.1330 -0.1330 0.2449 0.2449 0.7900 0.7900 0.7954 0.7954 0.8860 0.8860 0.9203 0.9203 1.1031 1.1031 1.1389 1.1389 9.8003 9.8003 10.3687 10.3687 10.7450 10.7450 11.0220 11.0220 11.1502 11.1502 11.5818 11.5829 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 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 = 0.0000-0.6007 0.3458 ( 6149 PWs) bands (ev): -17.3433 -17.3433 -17.0083 -17.0083 -16.7436 -16.7436 -16.3661 -16.3661 -15.7978 -15.7978 -15.7489 -15.7489 -15.7358 -15.7358 -15.7297 -15.7297 -6.8614 -6.8614 -6.1425 -6.1425 -5.4876 -5.4876 -4.4942 -4.4942 -3.9793 -3.9793 -3.6038 -3.6038 -3.3392 -3.3392 -3.2879 -3.2879 -1.6503 -1.6503 -1.4354 -1.4354 -1.1899 -1.1899 -1.1087 -1.1087 -0.7934 -0.7934 -0.5878 -0.5878 -0.2673 -0.2673 -0.1967 -0.1967 0.0120 0.0120 0.2544 0.2544 0.6114 0.6114 0.8002 0.8002 0.8595 0.8595 0.8910 0.8910 1.1166 1.1166 1.3476 1.3476 9.7802 9.7802 10.3799 10.3799 10.6533 10.6533 11.0498 11.0498 11.1518 11.1518 11.3274 11.3274 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 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 = 0.1667-0.1110-0.0449 ( 6137 PWs) bands (ev): -17.7389 -17.7389 -17.2848 -17.2848 -16.4834 -16.4834 -15.8238 -15.8238 -15.7569 -15.7569 -15.7240 -15.7240 -15.7104 -15.7104 -15.6972 -15.6972 -7.6056 -7.6056 -6.3496 -6.3496 -5.1874 -5.1874 -4.1902 -4.1902 -4.0187 -4.0187 -3.7164 -3.7164 -3.6002 -3.6002 -3.4551 -3.4551 -1.4506 -1.4506 -1.2958 -1.2958 -0.9396 -0.9396 -0.8847 -0.8847 -0.5750 -0.5750 -0.4097 -0.4097 -0.1995 -0.1995 -0.1230 -0.1230 0.0080 0.0080 0.0997 0.0997 0.1785 0.1785 0.6652 0.6652 0.7926 0.7926 1.1152 1.1152 1.4036 1.4036 1.4292 1.4292 7.7795 7.7795 9.8516 9.8516 10.3311 10.3311 10.5812 10.5812 11.2885 11.2885 11.4031 11.4031 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 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 = 0.1667-0.1110 0.1662 ( 6150 PWs) bands (ev): -17.6869 -17.6869 -17.3945 -17.3945 -16.3443 -16.3443 -15.9184 -15.9184 -15.7483 -15.7483 -15.7306 -15.7306 -15.7038 -15.7038 -15.6954 -15.6954 -7.4510 -7.4510 -6.6715 -6.6715 -4.9403 -4.9403 -4.2627 -4.2627 -3.9684 -3.9684 -3.7406 -3.7406 -3.6306 -3.6306 -3.4615 -3.4615 -1.3876 -1.3876 -1.1425 -1.1425 -1.1253 -1.1253 -0.7731 -0.7731 -0.6252 -0.6252 -0.5149 -0.5149 -0.1862 -0.1862 -0.1225 -0.1225 -0.0921 -0.0921 0.0431 0.0431 0.3765 0.3765 0.7111 0.7111 0.7848 0.7848 1.1192 1.1192 1.3042 1.3042 1.4169 1.4169 8.0183 8.0183 9.3395 9.3395 10.4012 10.4012 11.0336 11.0336 11.2540 11.2540 11.7193 11.7193 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 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 = 0.1667-0.1110-0.2560 ( 6151 PWs) bands (ev): -17.6243 -17.6243 -17.4883 -17.4883 -16.2191 -16.2191 -16.0187 -16.0187 -15.7451 -15.7451 -15.7257 -15.7257 -15.7035 -15.7035 -15.6991 -15.6991 -7.2927 -7.2927 -6.9042 -6.9042 -4.7133 -4.7133 -4.4674 -4.4674 -3.8816 -3.8816 -3.7741 -3.7741 -3.5813 -3.5813 -3.5198 -3.5198 -1.3298 -1.3298 -1.1487 -1.1487 -1.0843 -1.0843 -0.7387 -0.7387 -0.6710 -0.6710 -0.5580 -0.5580 -0.2678 -0.2678 -0.1528 -0.1528 -0.0406 -0.0406 0.0639 0.0639 0.3914 0.3914 0.6592 0.6592 0.9333 0.9333 1.0314 1.0314 1.2959 1.2959 1.3930 1.3930 8.3438 8.3438 8.9075 8.9075 10.7071 10.7071 10.8646 10.8646 11.1151 11.1151 11.6526 11.6526 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 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 = 0.1667 0.0893-0.0898 ( 6156 PWs) bands (ev): -17.7346 -17.7346 -17.3042 -17.3042 -16.4751 -16.4751 -15.8690 -15.8690 -15.7522 -15.7522 -15.7356 -15.7356 -15.6773 -15.6773 -15.6738 -15.6738 -7.5809 -7.5809 -6.3582 -6.3582 -5.1215 -5.1215 -4.1650 -4.1650 -3.9032 -3.9032 -3.7985 -3.7985 -3.5870 -3.5870 -3.5288 -3.5288 -1.4052 -1.4052 -1.1805 -1.1805 -0.9660 -0.9660 -0.8756 -0.8756 -0.7241 -0.7241 -0.4435 -0.4435 -0.2421 -0.2421 -0.1443 -0.1443 -0.0149 -0.0149 0.1522 0.1522 0.1640 0.1640 0.5656 0.5656 0.8354 0.8354 1.0512 1.0512 1.3513 1.3513 1.4788 1.4788 7.7931 7.7931 9.7507 9.7507 10.3270 10.3270 10.4813 10.4813 11.1832 11.1832 11.3901 11.3901 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 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 = 0.1667 0.0893 0.1213 ( 6137 PWs) bands (ev): -17.7088 -17.7088 -17.3619 -17.3619 -16.4015 -16.4015 -15.9020 -15.9020 -15.7506 -15.7506 -15.7483 -15.7483 -15.6806 -15.6806 -15.6700 -15.6700 -7.4829 -7.4829 -6.5668 -6.5668 -4.9666 -4.9666 -4.1432 -4.1432 -3.8706 -3.8706 -3.8632 -3.8632 -3.6592 -3.6592 -3.4966 -3.4966 -1.4299 -1.4299 -1.1495 -1.1495 -1.0228 -1.0228 -0.8513 -0.8513 -0.5931 -0.5931 -0.4161 -0.4161 -0.2257 -0.2257 -0.2028 -0.2028 -0.0441 -0.0441 0.0489 0.0489 0.2317 0.2317 0.6136 0.6136 0.7993 0.7993 1.0926 1.0926 1.3213 1.3213 1.4120 1.4120 7.8820 7.8820 9.4957 9.4957 10.2363 10.2363 10.9277 10.9277 11.4831 11.4831 11.5499 11.5499 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 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 = 0.1667 0.0893-0.3009 ( 6153 PWs) bands (ev): -17.5965 -17.5965 -17.5281 -17.5281 -16.1800 -16.1800 -16.0829 -16.0829 -15.7486 -15.7486 -15.7385 -15.7385 -15.6793 -15.6793 -15.6723 -15.6723 -7.2117 -7.2117 -6.9667 -6.9667 -4.5838 -4.5838 -4.4789 -4.4789 -3.8275 -3.8275 -3.7684 -3.7684 -3.6667 -3.6667 -3.5531 -3.5531 -1.2526 -1.2526 -1.1610 -1.1610 -0.9381 -0.9381 -0.8008 -0.8008 -0.7415 -0.7415 -0.6096 -0.6096 -0.2238 -0.2238 -0.1807 -0.1807 -0.1144 -0.1144 -0.0547 -0.0547 0.5094 0.5094 0.5648 0.5648 0.9130 0.9130 0.9553 0.9553 1.2383 1.2383 1.4619 1.4619 8.4903 8.4903 8.6924 8.6924 10.6044 10.6044 10.8105 10.8105 10.9541 10.9541 11.6710 11.6710 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 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 = 0.1667 0.2895-0.1347 ( 6131 PWs) bands (ev): -17.5770 -17.5770 -17.1953 -17.1953 -16.5795 -16.5795 -16.0824 -16.0824 -15.7748 -15.7748 -15.7419 -15.7419 -15.7022 -15.7022 -15.6987 -15.6987 -7.2526 -7.2526 -6.1868 -6.1868 -5.2812 -5.2812 -4.3373 -4.3373 -3.8676 -3.8676 -3.6743 -3.6743 -3.4879 -3.4879 -3.4673 -3.4673 -1.4586 -1.4586 -1.1838 -1.1838 -1.1068 -1.1068 -1.0008 -1.0008 -0.7981 -0.7981 -0.5999 -0.5999 -0.2431 -0.2431 -0.1198 -0.1198 -0.0731 -0.0731 0.0095 0.0095 0.3510 0.3510 0.6708 0.6708 0.8052 0.8052 1.0245 1.0245 1.2058 1.2058 1.4482 1.4482 8.5441 8.5441 10.0039 10.0039 10.5824 10.5824 10.8493 10.8493 11.0715 11.0715 11.2228 11.2228 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 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 = 0.1667 0.2895 0.0764 ( 6136 PWs) bands (ev): -17.5832 -17.5832 -17.1814 -17.1814 -16.5919 -16.5919 -16.0742 -16.0742 -15.7757 -15.7757 -15.7502 -15.7502 -15.7025 -15.7025 -15.6930 -15.6930 -7.2413 -7.2413 -6.2057 -6.2057 -5.3044 -5.3044 -4.1727 -4.1727 -4.0035 -4.0035 -3.7007 -3.7007 -3.5096 -3.5096 -3.4168 -3.4168 -1.4906 -1.4906 -1.2451 -1.2451 -1.0374 -1.0374 -0.8949 -0.8949 -0.8449 -0.8449 -0.6721 -0.6721 -0.2580 -0.2580 -0.1636 -0.1636 -0.0446 -0.0446 0.2040 0.2040 0.3497 0.3497 0.5318 0.5318 0.7556 0.7556 1.1447 1.1447 1.2342 1.2342 1.3577 1.3577 8.4681 8.4681 10.0453 10.0453 10.5792 10.5792 10.8892 10.8892 11.2699 11.2699 11.4796 11.4798 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 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 = 0.1667 0.2895-0.3458 ( 6131 PWs) bands (ev): -17.4355 -17.4355 -17.4192 -17.4192 -16.3103 -16.3103 -16.2725 -16.2725 -15.7706 -15.7706 -15.7481 -15.7481 -15.7046 -15.7046 -15.6928 -15.6928 -6.8637 -6.8637 -6.8288 -6.8288 -4.7919 -4.7919 -4.5557 -4.5557 -3.8556 -3.8556 -3.6165 -3.6165 -3.5743 -3.5743 -3.4719 -3.4719 -1.3191 -1.3191 -1.3065 -1.3065 -1.0949 -1.0949 -0.9398 -0.9398 -0.8313 -0.8313 -0.5430 -0.5430 -0.2841 -0.2841 -0.2121 -0.2121 -0.0825 -0.0825 -0.0424 -0.0424 0.4948 0.4948 0.5887 0.5887 0.8487 0.8487 1.1012 1.1012 1.1194 1.1194 1.4154 1.4154 9.0607 9.0607 9.2343 9.2343 10.6958 10.6958 10.9113 10.9113 11.1191 11.1191 11.5318 11.5318 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 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 = 0.1667-0.7117 0.0898 ( 6131 PWs) bands (ev): -17.3008 -17.3008 -17.1347 -17.1347 -16.6220 -16.6220 -16.4165 -16.4165 -15.7929 -15.7929 -15.7536 -15.7536 -15.7391 -15.7391 -15.7176 -15.7176 -6.7261 -6.7261 -6.3352 -6.3352 -5.1672 -5.1672 -4.7673 -4.7673 -3.8354 -3.8354 -3.5220 -3.5220 -3.4221 -3.4221 -3.3794 -3.3794 -1.6032 -1.6032 -1.4766 -1.4766 -1.1511 -1.1511 -1.0289 -1.0289 -0.8552 -0.8552 -0.4905 -0.4905 -0.3711 -0.3711 -0.1554 -0.1554 -0.0311 -0.0311 0.2025 0.2025 0.5846 0.5846 0.7025 0.7025 0.8342 0.8342 0.9493 0.9493 1.0568 1.0568 1.3225 1.3225 9.6418 9.6418 10.4978 10.4978 10.6344 10.6344 10.9467 10.9467 11.0990 11.0990 11.3772 11.3773 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 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 = 0.1667-0.7117 0.3009 ( 6140 PWs) bands (ev): -17.3658 -17.3658 -16.8909 -16.8909 -16.8743 -16.8743 -16.3446 -16.3446 -15.7931 -15.7931 -15.7561 -15.7561 -15.7295 -15.7295 -15.7223 -15.7223 -6.8686 -6.8686 -5.9853 -5.9853 -5.5423 -5.5423 -4.5338 -4.5338 -3.9053 -3.9053 -3.6158 -3.6158 -3.3677 -3.3677 -3.3229 -3.3229 -1.5397 -1.5397 -1.4307 -1.4307 -1.2930 -1.2930 -1.0489 -1.0489 -0.7955 -0.7955 -0.7070 -0.7070 -0.2325 -0.2325 -0.1864 -0.1864 0.0760 0.0760 0.2461 0.2461 0.5521 0.5521 0.6372 0.6372 0.7909 0.7909 1.0139 1.0139 1.0686 1.0686 1.3329 1.3329 9.4601 9.4601 10.5884 10.5884 10.8009 10.8009 10.8825 10.8825 11.1555 11.1555 11.3512 11.3512 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 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 = 0.1667-0.7117-0.1213 ( 6142 PWs) bands (ev): -17.3063 -17.3063 -17.1225 -17.1225 -16.6304 -16.6304 -16.4203 -16.4203 -15.7887 -15.7887 -15.7606 -15.7606 -15.7331 -15.7331 -15.7145 -15.7145 -6.7275 -6.7275 -6.3530 -6.3530 -5.2351 -5.2351 -4.5914 -4.5914 -3.9366 -3.9366 -3.5510 -3.5510 -3.4013 -3.4013 -3.3421 -3.3421 -1.5704 -1.5704 -1.5085 -1.5085 -1.1905 -1.1905 -0.9533 -0.9533 -0.8123 -0.8123 -0.6957 -0.6957 -0.3516 -0.3516 -0.1440 -0.1440 0.0715 0.0715 0.2165 0.2165 0.4768 0.4768 0.6650 0.6650 0.8182 0.8182 0.9194 0.9194 1.2228 1.2228 1.3159 1.3159 9.8006 9.8006 10.1424 10.1424 10.7288 10.7288 10.9677 10.9677 11.1801 11.1801 11.3630 11.3631 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 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 = 0.1667-0.5115 0.0449 ( 6130 PWs) bands (ev): -17.3476 -17.3476 -17.0060 -17.0060 -16.7443 -16.7443 -16.3520 -16.3520 -15.7945 -15.7945 -15.7670 -15.7670 -15.7486 -15.7486 -15.7150 -15.7150 -6.8329 -6.8329 -6.1369 -6.1369 -5.4586 -5.4586 -4.6317 -4.6317 -3.9441 -3.9441 -3.5172 -3.5172 -3.4892 -3.4892 -3.2473 -3.2473 -1.7347 -1.7347 -1.4045 -1.4045 -1.2319 -1.2319 -0.8481 -0.8481 -0.7367 -0.7367 -0.5785 -0.5785 -0.4507 -0.4507 -0.0320 -0.0320 0.0259 0.0259 0.3359 0.3359 0.4966 0.4966 0.6870 0.6870 0.8223 0.8223 1.0434 1.0434 1.0746 1.0746 1.2441 1.2441 9.5572 9.5572 10.4841 10.4841 10.8612 10.8612 11.0808 11.0808 11.2010 11.2010 11.3904 11.3904 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 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 = 0.1667-0.5115 0.2560 ( 6141 PWs) bands (ev): -17.2322 -17.2322 -17.2178 -17.2178 -16.5212 -16.5212 -16.4813 -16.4813 -15.7923 -15.7923 -15.7621 -15.7621 -15.7431 -15.7431 -15.7251 -15.7251 -6.5946 -6.5946 -6.5566 -6.5566 -5.0654 -5.0654 -4.8648 -4.8648 -3.8349 -3.8349 -3.6831 -3.6831 -3.3588 -3.3588 -3.2870 -3.2870 -1.6670 -1.6670 -1.4446 -1.4446 -1.1958 -1.1958 -1.0660 -1.0660 -0.7111 -0.7111 -0.6014 -0.6014 -0.2430 -0.2430 -0.1761 -0.1761 0.0935 0.0935 0.3582 0.3582 0.4789 0.4789 0.6564 0.6564 0.8842 0.8842 0.9746 0.9746 1.1481 1.1481 1.2109 1.2109 9.8387 9.8387 10.1647 10.1647 10.7357 10.7357 10.9139 10.9139 11.1602 11.1602 11.6366 11.6366 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 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 = 0.1667-0.5115-0.1662 ( 6146 PWs) bands (ev): -17.3454 -17.3454 -17.0083 -17.0083 -16.7418 -16.7418 -16.3609 -16.3609 -15.7878 -15.7878 -15.7693 -15.7693 -15.7405 -15.7405 -15.7204 -15.7204 -6.8483 -6.8483 -6.1501 -6.1501 -5.4441 -5.4441 -4.5700 -4.5700 -3.9672 -3.9672 -3.6204 -3.6204 -3.3923 -3.3923 -3.2424 -3.2424 -1.6548 -1.6548 -1.5073 -1.5073 -1.1954 -1.1954 -0.9857 -0.9857 -0.6847 -0.6847 -0.6281 -0.6281 -0.4125 -0.4125 -0.0669 -0.0669 0.1443 0.1443 0.3471 0.3471 0.4575 0.4575 0.6203 0.6203 0.8434 0.8434 0.9752 0.9752 1.1121 1.1121 1.3334 1.3334 9.6674 9.6674 10.2911 10.2911 10.8049 10.8049 11.0270 11.0270 11.3348 11.3348 11.3713 11.3713 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 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 = 0.1667-0.3112-0.0000 ( 6140 PWs) bands (ev): -17.5940 -17.5940 -17.1232 -17.1232 -16.6320 -16.6320 -16.0209 -16.0209 -15.7780 -15.7780 -15.7488 -15.7488 -15.7396 -15.7396 -15.7109 -15.7109 -7.3201 -7.3201 -6.0478 -6.0478 -5.5458 -5.5458 -4.2756 -4.2756 -4.1011 -4.1011 -3.6165 -3.6165 -3.5377 -3.5377 -3.2921 -3.2921 -1.6209 -1.6209 -1.3592 -1.3592 -1.0520 -1.0520 -0.7981 -0.7981 -0.6488 -0.6488 -0.5072 -0.5072 -0.2822 -0.2822 -0.1781 -0.1781 0.0080 0.0080 0.2916 0.2916 0.3011 0.3011 0.7052 0.7052 0.7591 0.7591 1.1021 1.1021 1.2731 1.2731 1.3690 1.3690 8.5074 8.5074 10.1480 10.1480 10.8442 10.8442 10.8989 10.8989 11.1808 11.1808 11.3946 11.3946 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 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 = 0.1667-0.3112 0.2111 ( 6149 PWs) bands (ev): -17.5147 -17.5147 -17.3030 -17.3030 -16.4203 -16.4203 -16.1401 -16.1401 -15.7641 -15.7641 -15.7517 -15.7517 -15.7352 -15.7352 -15.7199 -15.7199 -7.1172 -7.1172 -6.5792 -6.5792 -5.0431 -5.0431 -4.5403 -4.5403 -3.9206 -3.9206 -3.7182 -3.7182 -3.4677 -3.4677 -3.3462 -3.3462 -1.5181 -1.5181 -1.2883 -1.2883 -1.1943 -1.1943 -0.9462 -0.9462 -0.5379 -0.5379 -0.4894 -0.4894 -0.3168 -0.3168 -0.2225 -0.2225 0.0818 0.0818 0.1846 0.1846 0.3945 0.3945 0.6168 0.6168 0.9809 0.9809 1.1024 1.1024 1.1942 1.1942 1.2987 1.2987 8.8353 8.8353 9.6167 9.6167 10.9240 10.9240 11.1114 11.1114 11.2448 11.2448 11.4565 11.4565 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 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 = 0.1667-0.3112-0.2111 ( 6149 PWs) bands (ev): -17.5147 -17.5147 -17.3031 -17.3031 -16.4203 -16.4203 -16.1401 -16.1401 -15.7641 -15.7641 -15.7517 -15.7517 -15.7352 -15.7352 -15.7199 -15.7199 -7.1172 -7.1172 -6.5792 -6.5792 -5.0431 -5.0431 -4.5403 -4.5403 -3.9206 -3.9206 -3.7182 -3.7182 -3.4677 -3.4677 -3.3462 -3.3462 -1.5181 -1.5181 -1.2883 -1.2883 -1.1943 -1.1943 -0.9462 -0.9462 -0.5379 -0.5379 -0.4894 -0.4894 -0.3168 -0.3168 -0.2224 -0.2224 0.0818 0.0818 0.1846 0.1846 0.3945 0.3945 0.6168 0.6168 0.9809 0.9809 1.1024 1.1024 1.1942 1.1942 1.2986 1.2986 8.8353 8.8353 9.6166 9.6166 10.9240 10.9240 11.1114 11.1114 11.2448 11.2448 11.4565 11.4565 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 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 = 0.3333-0.2220-0.0898 ( 6145 PWs) bands (ev): -17.5139 -17.5139 -17.1288 -17.1288 -16.6254 -16.6254 -16.1384 -16.1384 -15.7888 -15.7888 -15.7442 -15.7442 -15.7305 -15.7305 -15.7212 -15.7212 -7.1474 -7.1474 -6.1703 -6.1703 -5.3988 -5.3988 -4.4614 -4.4614 -3.9425 -3.9425 -3.5880 -3.5880 -3.4861 -3.4861 -3.3392 -3.3392 -1.6277 -1.6277 -1.3186 -1.3186 -1.0043 -1.0043 -0.9568 -0.9568 -0.8715 -0.8715 -0.4642 -0.4642 -0.2865 -0.2865 -0.1602 -0.1602 -0.0729 -0.0729 0.2054 0.2054 0.4914 0.4914 0.7225 0.7225 0.8032 0.8032 1.0659 1.0659 1.2199 1.2199 1.3117 1.3117 8.8396 8.8396 10.2848 10.2848 10.8507 10.8507 11.0455 11.0455 11.0751 11.0751 11.2482 11.2482 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 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 = 0.3333-0.2220 0.1213 ( 6148 PWs) bands (ev): -17.5145 -17.5145 -17.1251 -17.1251 -16.6276 -16.6276 -16.1486 -16.1486 -15.7843 -15.7843 -15.7364 -15.7364 -15.7306 -15.7306 -15.7235 -15.7235 -7.1539 -7.1539 -6.1682 -6.1682 -5.4436 -5.4436 -4.2765 -4.2765 -4.0618 -4.0618 -3.6565 -3.6565 -3.4525 -3.4525 -3.2976 -3.2976 -1.5526 -1.5526 -1.2936 -1.2936 -1.1704 -1.1704 -1.0510 -1.0510 -0.6872 -0.6872 -0.6196 -0.6196 -0.3017 -0.3017 -0.1301 -0.1301 -0.0016 -0.0016 0.2196 0.2196 0.4694 0.4694 0.7050 0.7050 0.7910 0.7910 1.1217 1.1217 1.1509 1.1509 1.3922 1.3922 8.8594 8.8594 10.1478 10.1478 10.7923 10.7923 11.0400 11.0400 11.2939 11.2939 11.4274 11.4274 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 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 = 0.3333-0.2220-0.3009 ( 6131 PWs) bands (ev): -17.3716 -17.3716 -17.3614 -17.3614 -16.3692 -16.3692 -16.3110 -16.3110 -15.7833 -15.7833 -15.7417 -15.7417 -15.7299 -15.7299 -15.7241 -15.7241 -6.8021 -6.8021 -6.7660 -6.7660 -4.9621 -4.9621 -4.6360 -4.6360 -3.8914 -3.8914 -3.6425 -3.6425 -3.4614 -3.4614 -3.3619 -3.3619 -1.5521 -1.5521 -1.2641 -1.2641 -1.1871 -1.1871 -0.9985 -0.9985 -0.7456 -0.7456 -0.5197 -0.5197 -0.3214 -0.3214 -0.1632 -0.1632 -0.0444 -0.0444 0.1623 0.1623 0.5363 0.5363 0.6463 0.6463 0.9642 0.9642 1.0772 1.0772 1.1618 1.1618 1.2854 1.2854 9.3840 9.3840 9.4864 9.4864 11.0653 11.0653 11.0858 11.0858 11.1319 11.1319 11.4190 11.4190 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 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 = 0.3333-0.0217-0.1347 ( 6131 PWs) bands (ev): -17.5770 -17.5770 -17.1953 -17.1953 -16.5795 -16.5795 -16.0824 -16.0824 -15.7747 -15.7747 -15.7420 -15.7420 -15.7022 -15.7022 -15.6987 -15.6987 -7.2526 -7.2526 -6.1868 -6.1868 -5.2812 -5.2812 -4.3373 -4.3373 -3.8676 -3.8676 -3.6743 -3.6743 -3.4878 -3.4878 -3.4673 -3.4673 -1.4586 -1.4586 -1.1838 -1.1838 -1.1068 -1.1068 -1.0008 -1.0008 -0.7980 -0.7980 -0.5999 -0.5999 -0.2431 -0.2431 -0.1198 -0.1198 -0.0731 -0.0731 0.0095 0.0095 0.3510 0.3510 0.6708 0.6708 0.8052 0.8052 1.0245 1.0245 1.2058 1.2058 1.4482 1.4482 8.5441 8.5441 10.0039 10.0039 10.5824 10.5824 10.8493 10.8493 11.0715 11.0715 11.2228 11.2228 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 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 = 0.3333-0.0217 0.0764 ( 6136 PWs) bands (ev): -17.5832 -17.5832 -17.1814 -17.1814 -16.5919 -16.5919 -16.0741 -16.0741 -15.7756 -15.7756 -15.7503 -15.7503 -15.7025 -15.7025 -15.6930 -15.6930 -7.2413 -7.2413 -6.2057 -6.2057 -5.3044 -5.3044 -4.1727 -4.1727 -4.0035 -4.0035 -3.7008 -3.7008 -3.5096 -3.5096 -3.4168 -3.4168 -1.4906 -1.4906 -1.2451 -1.2451 -1.0374 -1.0374 -0.8949 -0.8949 -0.8448 -0.8448 -0.6721 -0.6721 -0.2580 -0.2580 -0.1636 -0.1636 -0.0446 -0.0446 0.2040 0.2040 0.3496 0.3496 0.5318 0.5318 0.7556 0.7556 1.1447 1.1447 1.2342 1.2342 1.3577 1.3577 8.4681 8.4681 10.0453 10.0453 10.5792 10.5792 10.8892 10.8892 11.2699 11.2699 11.4798 11.4800 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 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 = 0.3333-0.0217-0.3458 ( 6131 PWs) bands (ev): -17.4355 -17.4355 -17.4192 -17.4192 -16.3104 -16.3104 -16.2724 -16.2724 -15.7705 -15.7705 -15.7482 -15.7482 -15.7046 -15.7046 -15.6928 -15.6928 -6.8638 -6.8638 -6.8288 -6.8288 -4.7918 -4.7918 -4.5558 -4.5558 -3.8556 -3.8556 -3.6166 -3.6166 -3.5743 -3.5743 -3.4719 -3.4719 -1.3191 -1.3191 -1.3064 -1.3064 -1.0948 -1.0948 -0.9398 -0.9398 -0.8313 -0.8313 -0.5430 -0.5430 -0.2841 -0.2841 -0.2121 -0.2121 -0.0825 -0.0825 -0.0424 -0.0424 0.4948 0.4948 0.5888 0.5888 0.8487 0.8487 1.1012 1.1012 1.1194 1.1194 1.4154 1.4154 9.0607 9.0607 9.2343 9.2343 10.6958 10.6958 10.9113 10.9113 11.1191 11.1191 11.5318 11.5318 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 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 = 0.3333 0.1785-0.1797 ( 6130 PWs) bands (ev): -17.5156 -17.5156 -17.1468 -17.1468 -16.6512 -16.6512 -16.1904 -16.1904 -15.7732 -15.7732 -15.7522 -15.7522 -15.6875 -15.6875 -15.6786 -15.6786 -7.1321 -7.1321 -6.0662 -6.0662 -5.3207 -5.3207 -4.2852 -4.2852 -3.7675 -3.7675 -3.7487 -3.7487 -3.5103 -3.5103 -3.4400 -3.4400 -1.3524 -1.3524 -1.2560 -1.2560 -1.0303 -1.0303 -0.9615 -0.9615 -0.9153 -0.9153 -0.6962 -0.6962 -0.2942 -0.2942 -0.2160 -0.2160 -0.2098 -0.2098 -0.0639 -0.0639 0.2587 0.2587 0.6331 0.6331 0.9325 0.9325 0.9709 0.9709 1.1274 1.1274 1.4976 1.4976 8.8519 8.8519 9.9831 9.9831 10.4261 10.4261 10.7685 10.7685 11.0016 11.0016 11.2609 11.2609 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 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 = 0.3333 0.1785 0.0314 ( 6114 PWs) bands (ev): -17.5265 -17.5265 -17.1235 -17.1235 -16.6709 -16.6709 -16.1715 -16.1715 -15.7763 -15.7763 -15.7623 -15.7623 -15.6862 -15.6862 -15.6793 -15.6793 -7.1074 -7.1074 -6.1047 -6.1047 -5.3040 -5.3040 -4.2404 -4.2404 -3.8745 -3.8745 -3.6929 -3.6929 -3.4917 -3.4917 -3.4713 -3.4713 -1.5369 -1.5369 -1.1138 -1.1138 -1.0313 -1.0313 -0.9905 -0.9905 -0.7634 -0.7634 -0.7561 -0.7561 -0.3886 -0.3886 -0.2060 -0.2060 -0.1482 -0.1482 0.1499 0.1499 0.2937 0.2937 0.4955 0.4955 0.7776 0.7776 1.1275 1.1275 1.2019 1.2019 1.3141 1.3141 8.6970 8.6970 10.2010 10.2010 10.6658 10.6658 10.7464 10.7464 11.1957 11.1957 11.1993 11.1993 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 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 = 0.3333 0.1785-0.3907 ( 6141 PWs) bands (ev): -17.3881 -17.3881 -17.3618 -17.3618 -16.3891 -16.3891 -16.3614 -16.3614 -15.7685 -15.7685 -15.7633 -15.7633 -15.6903 -15.6903 -15.6746 -15.6746 -6.7604 -6.7604 -6.7098 -6.7098 -4.6838 -4.6838 -4.6719 -4.6719 -3.7610 -3.7610 -3.6174 -3.6174 -3.5813 -3.5813 -3.4994 -3.4994 -1.4699 -1.4699 -1.2006 -1.2006 -0.9601 -0.9601 -0.8806 -0.8806 -0.8623 -0.8623 -0.6074 -0.6074 -0.4310 -0.4310 -0.3646 -0.3646 -0.2212 -0.2212 -0.0239 -0.0239 0.4989 0.4989 0.5594 0.5594 0.7364 0.7364 1.1028 1.1028 1.1128 1.1128 1.4263 1.4263 9.1515 9.1515 9.5309 9.5309 10.5275 10.5275 10.7543 10.7543 11.0747 11.0747 11.4052 11.4052 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 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 = 0.3333-0.8227 0.0449 ( 6128 PWs) bands (ev): -17.3450 -17.3450 -17.0357 -17.0357 -16.7585 -16.7585 -16.3950 -16.3950 -15.7798 -15.7798 -15.7595 -15.7595 -15.7120 -15.7120 -15.6937 -15.6937 -6.8279 -6.8279 -6.0641 -6.0641 -5.2884 -5.2884 -4.5731 -4.5731 -3.7384 -3.7384 -3.6316 -3.6316 -3.4683 -3.4683 -3.3804 -3.3804 -1.5254 -1.5254 -1.3666 -1.3666 -1.2207 -1.2207 -0.9610 -0.9610 -0.8459 -0.8459 -0.5375 -0.5375 -0.4359 -0.4359 -0.2029 -0.2029 -0.1750 -0.1750 -0.0437 -0.0437 0.4294 0.4294 0.5358 0.5358 0.8916 0.8916 0.9984 0.9984 1.0599 1.0599 1.4675 1.4675 9.6270 9.6270 10.2719 10.2719 10.4834 10.4834 10.7373 10.7373 10.9457 10.9457 11.1274 11.1274 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 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 = 0.3333-0.8227 0.2560 ( 6125 PWs) bands (ev): -17.3558 -17.3558 -17.0138 -17.0138 -16.7747 -16.7747 -16.3803 -16.3803 -15.7828 -15.7828 -15.7679 -15.7679 -15.7043 -15.7043 -15.7005 -15.7005 -6.8027 -6.8027 -6.0756 -6.0756 -5.3122 -5.3122 -4.5540 -4.5540 -3.7743 -3.7743 -3.6246 -3.6246 -3.4561 -3.4561 -3.3900 -3.3900 -1.4406 -1.4406 -1.3750 -1.3750 -1.2947 -1.2947 -0.9925 -0.9925 -0.8655 -0.8655 -0.6541 -0.6541 -0.2802 -0.2802 -0.2202 -0.2202 -0.0736 -0.0736 -0.0136 -0.0136 0.4334 0.4334 0.5526 0.5526 0.8614 0.8614 1.0251 1.0251 1.0954 1.0954 1.3144 1.3144 9.4363 9.4363 10.4702 10.4702 10.6792 10.6792 10.8901 10.8901 11.0757 11.0757 11.0960 11.0960 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 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 = 0.3333-0.8227-0.1662 ( 6127 PWs) bands (ev): -17.2462 -17.2462 -17.2217 -17.2217 -16.5447 -16.5447 -16.5167 -16.5167 -15.7777 -15.7777 -15.7698 -15.7698 -15.7100 -15.7100 -15.6934 -15.6934 -6.5512 -6.5512 -6.5035 -6.5035 -4.8954 -4.8954 -4.7971 -4.7971 -3.7777 -3.7777 -3.5539 -3.5539 -3.4564 -3.4564 -3.4508 -3.4508 -1.5601 -1.5601 -1.2943 -1.2943 -1.1802 -1.1802 -1.0468 -1.0468 -0.8262 -0.8262 -0.6189 -0.6189 -0.3288 -0.3288 -0.2565 -0.2565 -0.1818 -0.1818 0.0734 0.0734 0.4096 0.4096 0.5337 0.5337 0.8162 0.8162 1.0314 1.0314 1.1465 1.1465 1.3516 1.3516 9.7063 9.7063 10.1150 10.1150 10.6053 10.6053 10.8517 10.8517 10.8911 10.8911 11.1225 11.1226 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 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 = 0.3333-0.6224-0.0000 ( 6136 PWs) bands (ev): -17.1369 -17.1369 -17.1189 -17.1189 -16.6321 -16.6321 -16.6195 -16.6195 -15.7868 -15.7868 -15.7704 -15.7704 -15.7449 -15.7449 -15.7097 -15.7097 -6.4338 -6.4338 -6.4063 -6.4063 -5.0804 -5.0804 -4.9563 -4.9563 -3.8147 -3.8147 -3.5706 -3.5706 -3.4192 -3.4192 -3.3028 -3.3028 -1.7194 -1.7194 -1.5227 -1.5227 -1.1715 -1.1715 -0.8631 -0.8631 -0.8097 -0.8097 -0.7182 -0.7182 -0.4203 -0.4203 -0.0007 -0.0007 0.1223 0.1223 0.2796 0.2796 0.3139 0.3139 0.6415 0.6415 0.7561 0.7561 0.8481 0.8481 1.1572 1.1572 1.3395 1.3395 10.2524 10.2524 10.5086 10.5086 10.5846 10.5846 10.9210 10.9210 11.0631 11.0631 11.0799 11.0799 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 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 = 0.3333-0.6224 0.2111 ( 6139 PWs) bands (ev): -17.1338 -17.1338 -17.1247 -17.1247 -16.6268 -16.6268 -16.6196 -16.6196 -15.7858 -15.7858 -15.7769 -15.7769 -15.7346 -15.7346 -15.7173 -15.7173 -6.4282 -6.4282 -6.4142 -6.4142 -5.0467 -5.0467 -4.9833 -4.9833 -3.7772 -3.7772 -3.6635 -3.6635 -3.3624 -3.3624 -3.3083 -3.3083 -1.6451 -1.6451 -1.5341 -1.5341 -1.1377 -1.1377 -1.0370 -1.0370 -0.8472 -0.8472 -0.7579 -0.7579 -0.2516 -0.2516 0.0042 0.0042 0.1130 0.1130 0.1821 0.1821 0.4432 0.4432 0.5830 0.5830 0.7898 0.7898 0.9001 0.9001 1.1633 1.1633 1.2629 1.2629 10.3093 10.3093 10.4594 10.4594 10.5426 10.5426 10.8539 10.8539 10.9585 10.9585 11.0915 11.0915 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 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 = 0.3333-0.6224-0.2111 ( 6139 PWs) bands (ev): -17.1338 -17.1338 -17.1247 -17.1247 -16.6268 -16.6268 -16.6196 -16.6196 -15.7857 -15.7857 -15.7770 -15.7770 -15.7346 -15.7346 -15.7173 -15.7173 -6.4282 -6.4282 -6.4142 -6.4142 -5.0467 -5.0467 -4.9833 -4.9833 -3.7772 -3.7772 -3.6636 -3.6636 -3.3624 -3.3624 -3.3083 -3.3083 -1.6451 -1.6451 -1.5341 -1.5341 -1.1377 -1.1377 -1.0370 -1.0370 -0.8472 -0.8472 -0.7579 -0.7579 -0.2517 -0.2517 0.0042 0.0042 0.1130 0.1130 0.1821 0.1821 0.4432 0.4432 0.5830 0.5830 0.7899 0.7899 0.9001 0.9001 1.1633 1.1633 1.2628 1.2628 10.3093 10.3093 10.4595 10.4595 10.5426 10.5426 10.8539 10.8539 10.9585 10.9585 11.0915 11.0915 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 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 = 0.3333-0.4222-0.0449 ( 6130 PWs) bands (ev): -17.3476 -17.3476 -17.0060 -17.0060 -16.7443 -16.7443 -16.3520 -16.3520 -15.7944 -15.7944 -15.7671 -15.7671 -15.7486 -15.7486 -15.7150 -15.7150 -6.8329 -6.8329 -6.1369 -6.1369 -5.4586 -5.4586 -4.6317 -4.6317 -3.9441 -3.9441 -3.5172 -3.5172 -3.4892 -3.4892 -3.2473 -3.2473 -1.7347 -1.7347 -1.4046 -1.4046 -1.2319 -1.2319 -0.8480 -0.8480 -0.7367 -0.7367 -0.5786 -0.5786 -0.4507 -0.4507 -0.0320 -0.0320 0.0258 0.0258 0.3360 0.3360 0.4967 0.4967 0.6869 0.6869 0.8222 0.8222 1.0434 1.0434 1.0746 1.0746 1.2440 1.2440 9.5572 9.5572 10.4840 10.4840 10.8612 10.8612 11.0808 11.0808 11.2010 11.2010 11.3904 11.3904 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 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 = 0.3333-0.4222 0.1662 ( 6146 PWs) bands (ev): -17.3454 -17.3454 -17.0083 -17.0083 -16.7418 -16.7418 -16.3609 -16.3609 -15.7877 -15.7877 -15.7694 -15.7694 -15.7405 -15.7405 -15.7204 -15.7204 -6.8483 -6.8483 -6.1501 -6.1501 -5.4442 -5.4442 -4.5700 -4.5700 -3.9672 -3.9672 -3.6204 -3.6204 -3.3923 -3.3923 -3.2424 -3.2424 -1.6548 -1.6548 -1.5073 -1.5073 -1.1953 -1.1953 -0.9857 -0.9857 -0.6847 -0.6847 -0.6281 -0.6281 -0.4125 -0.4125 -0.0669 -0.0669 0.1443 0.1443 0.3471 0.3471 0.4575 0.4575 0.6203 0.6203 0.8433 0.8433 0.9752 0.9752 1.1121 1.1121 1.3334 1.3334 9.6674 9.6674 10.2911 10.2911 10.8049 10.8049 11.0271 11.0271 11.3348 11.3348 11.3713 11.3713 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 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 = 0.3333-0.4222-0.2560 ( 6141 PWs) bands (ev): -17.2321 -17.2321 -17.2178 -17.2178 -16.5212 -16.5212 -16.4813 -16.4813 -15.7922 -15.7922 -15.7622 -15.7622 -15.7431 -15.7431 -15.7251 -15.7251 -6.5947 -6.5947 -6.5566 -6.5566 -5.0654 -5.0654 -4.8648 -4.8648 -3.8349 -3.8349 -3.6831 -3.6831 -3.3589 -3.3589 -3.2869 -3.2869 -1.6670 -1.6670 -1.4446 -1.4446 -1.1958 -1.1958 -1.0660 -1.0660 -0.7111 -0.7111 -0.6013 -0.6013 -0.2431 -0.2431 -0.1761 -0.1761 0.0935 0.0935 0.3582 0.3582 0.4789 0.4789 0.6564 0.6564 0.8842 0.8842 0.9745 0.9745 1.1482 1.1482 1.2109 1.2109 9.8387 9.8387 10.1647 10.1647 10.7357 10.7357 10.9140 10.9140 11.1602 11.1602 11.6368 11.6369 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 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 0.3329 0.1347 ( 6138 PWs) bands (ev): -17.2385 -17.2385 -17.2107 -17.2107 -16.5399 -16.5399 -16.4620 -16.4620 -15.8013 -15.8013 -15.7597 -15.7597 -15.7330 -15.7330 -15.7299 -15.7299 -6.6036 -6.6036 -6.5371 -6.5371 -5.1656 -5.1656 -4.7956 -4.7956 -3.8756 -3.8756 -3.4645 -3.4645 -3.4374 -3.4374 -3.3511 -3.3511 -1.6594 -1.6594 -1.4685 -1.4685 -1.1204 -1.1204 -0.9761 -0.9761 -0.9355 -0.9355 -0.3878 -0.3878 -0.3115 -0.3115 -0.2060 -0.2060 -0.1330 -0.1330 0.2449 0.2449 0.7901 0.7901 0.7954 0.7954 0.8860 0.8860 0.9202 0.9202 1.1031 1.1031 1.1389 1.1389 9.8003 9.8003 10.3687 10.3687 10.7450 10.7450 11.0220 11.0220 11.1502 11.1502 11.5525 11.5827 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 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 0.3329 0.3458 ( 6149 PWs) bands (ev): -17.3434 -17.3434 -17.0083 -17.0083 -16.7436 -16.7436 -16.3660 -16.3660 -15.7977 -15.7977 -15.7490 -15.7490 -15.7358 -15.7358 -15.7298 -15.7298 -6.8614 -6.8614 -6.1425 -6.1425 -5.4876 -5.4876 -4.4941 -4.4941 -3.9794 -3.9794 -3.6039 -3.6039 -3.3391 -3.3391 -3.2879 -3.2879 -1.6504 -1.6504 -1.4354 -1.4354 -1.1898 -1.1898 -1.1087 -1.1087 -0.7935 -0.7935 -0.5878 -0.5878 -0.2674 -0.2674 -0.1967 -0.1967 0.0121 0.0121 0.2544 0.2544 0.6113 0.6113 0.8003 0.8003 0.8595 0.8595 0.8909 0.8909 1.1166 1.1166 1.3476 1.3476 9.7802 9.7802 10.3798 10.3798 10.6533 10.6533 11.0498 11.0498 11.1518 11.1518 11.3274 11.3274 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 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 0.5332 0.0898 ( 6131 PWs) bands (ev): -17.3008 -17.3008 -17.1348 -17.1348 -16.6220 -16.6220 -16.4164 -16.4164 -15.7927 -15.7927 -15.7537 -15.7537 -15.7391 -15.7391 -15.7176 -15.7176 -6.7261 -6.7261 -6.3352 -6.3352 -5.1671 -5.1671 -4.7673 -4.7673 -3.8354 -3.8354 -3.5219 -3.5219 -3.4221 -3.4221 -3.3793 -3.3793 -1.6033 -1.6033 -1.4766 -1.4766 -1.1511 -1.1511 -1.0288 -1.0288 -0.8552 -0.8552 -0.4905 -0.4905 -0.3711 -0.3711 -0.1554 -0.1554 -0.0312 -0.0312 0.2025 0.2025 0.5845 0.5845 0.7025 0.7025 0.8343 0.8343 0.9494 0.9494 1.0567 1.0567 1.3226 1.3226 9.6418 9.6418 10.4977 10.4977 10.6344 10.6344 10.9467 10.9467 11.0990 11.0990 11.3771 11.3772 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 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 0.5332 0.3009 ( 6140 PWs) bands (ev): -17.3658 -17.3658 -16.8910 -16.8910 -16.8743 -16.8743 -16.3445 -16.3445 -15.7930 -15.7930 -15.7562 -15.7562 -15.7295 -15.7295 -15.7224 -15.7224 -6.8686 -6.8686 -5.9853 -5.9853 -5.5423 -5.5423 -4.5337 -4.5337 -3.9054 -3.9054 -3.6158 -3.6158 -3.3676 -3.3676 -3.3229 -3.3229 -1.5398 -1.5398 -1.4307 -1.4307 -1.2930 -1.2930 -1.0488 -1.0488 -0.7956 -0.7956 -0.7070 -0.7070 -0.2325 -0.2325 -0.1863 -0.1863 0.0760 0.0760 0.2462 0.2462 0.5521 0.5521 0.6372 0.6372 0.7910 0.7910 1.0139 1.0139 1.0686 1.0686 1.3329 1.3329 9.4601 9.4601 10.5884 10.5884 10.8009 10.8009 10.8825 10.8825 11.1555 11.1555 11.3512 11.3512 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 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 0.5332-0.1213 ( 6142 PWs) bands (ev): -17.3063 -17.3063 -17.1225 -17.1225 -16.6304 -16.6304 -16.4203 -16.4203 -15.7886 -15.7886 -15.7607 -15.7607 -15.7331 -15.7331 -15.7146 -15.7146 -6.7275 -6.7275 -6.3529 -6.3529 -5.2351 -5.2351 -4.5914 -4.5914 -3.9366 -3.9366 -3.5510 -3.5510 -3.4012 -3.4012 -3.3422 -3.3422 -1.5704 -1.5704 -1.5085 -1.5085 -1.1905 -1.1905 -0.9533 -0.9533 -0.8123 -0.8123 -0.6957 -0.6957 -0.3515 -0.3515 -0.1441 -0.1441 0.0714 0.0714 0.2165 0.2165 0.4767 0.4767 0.6649 0.6649 0.8183 0.8183 0.9193 0.9193 1.2228 1.2228 1.3159 1.3159 9.8006 9.8006 10.1424 10.1424 10.7287 10.7287 10.9677 10.9677 11.1801 11.1801 11.3631 11.3631 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 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 0.7334 0.0449 ( 6128 PWs) bands (ev): -17.3450 -17.3450 -17.0357 -17.0357 -16.7585 -16.7585 -16.3950 -16.3950 -15.7797 -15.7797 -15.7596 -15.7596 -15.7120 -15.7120 -15.6937 -15.6937 -6.8279 -6.8279 -6.0641 -6.0641 -5.2884 -5.2884 -4.5731 -4.5731 -3.7385 -3.7385 -3.6316 -3.6316 -3.4683 -3.4683 -3.3804 -3.3804 -1.5254 -1.5254 -1.3667 -1.3667 -1.2207 -1.2207 -0.9610 -0.9610 -0.8459 -0.8459 -0.5375 -0.5375 -0.4360 -0.4360 -0.2029 -0.2029 -0.1749 -0.1749 -0.0437 -0.0437 0.4294 0.4294 0.5358 0.5358 0.8916 0.8916 0.9984 0.9984 1.0599 1.0599 1.4675 1.4675 9.6270 9.6270 10.2719 10.2719 10.4834 10.4834 10.7373 10.7373 10.9457 10.9457 11.1274 11.1274 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 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 0.7334 0.2560 ( 6125 PWs) bands (ev): -17.3558 -17.3558 -17.0138 -17.0138 -16.7747 -16.7747 -16.3803 -16.3803 -15.7827 -15.7827 -15.7680 -15.7680 -15.7043 -15.7043 -15.7006 -15.7006 -6.8027 -6.8027 -6.0756 -6.0756 -5.3122 -5.3122 -4.5540 -4.5540 -3.7743 -3.7743 -3.6246 -3.6246 -3.4561 -3.4561 -3.3900 -3.3900 -1.4407 -1.4407 -1.3749 -1.3749 -1.2948 -1.2948 -0.9925 -0.9925 -0.8655 -0.8655 -0.6541 -0.6541 -0.2802 -0.2802 -0.2202 -0.2202 -0.0736 -0.0736 -0.0136 -0.0136 0.4334 0.4334 0.5526 0.5526 0.8615 0.8615 1.0251 1.0251 1.0954 1.0954 1.3144 1.3144 9.4363 9.4363 10.4702 10.4702 10.6793 10.6793 10.8901 10.8901 11.0756 11.0757 11.0960 11.0960 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 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 0.7334-0.1662 ( 6127 PWs) bands (ev): -17.2462 -17.2462 -17.2217 -17.2217 -16.5447 -16.5447 -16.5166 -16.5166 -15.7776 -15.7776 -15.7699 -15.7699 -15.7100 -15.7100 -15.6934 -15.6934 -6.5513 -6.5513 -6.5035 -6.5035 -4.8954 -4.8954 -4.7971 -4.7971 -3.7777 -3.7777 -3.5539 -3.5539 -3.4564 -3.4564 -3.4508 -3.4508 -1.5601 -1.5601 -1.2943 -1.2943 -1.1802 -1.1802 -1.0468 -1.0468 -0.8262 -0.8262 -0.6189 -0.6189 -0.3288 -0.3288 -0.2565 -0.2565 -0.1818 -0.1818 0.0734 0.0734 0.4096 0.4096 0.5337 0.5337 0.8162 0.8162 1.0314 1.0314 1.1465 1.1465 1.3516 1.3516 9.7063 9.7063 10.1150 10.1150 10.6053 10.6053 10.8517 10.8517 10.8911 10.8911 11.1225 11.1226 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 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 =-0.5000-0.2678 0.2695 ( 6154 PWs) bands (ev): -17.3580 -17.3580 -16.9296 -16.9296 -16.8855 -16.8855 -16.3976 -16.3976 -15.7771 -15.7771 -15.7589 -15.7589 -15.6953 -15.6953 -15.6770 -15.6770 -6.8694 -6.8694 -5.9169 -5.9169 -5.4010 -5.4010 -4.4045 -4.4045 -3.7119 -3.7119 -3.7010 -3.7010 -3.4800 -3.4800 -3.3803 -3.3803 -1.5471 -1.5471 -1.2370 -1.2370 -1.0504 -1.0504 -0.8827 -0.8827 -0.8603 -0.8603 -0.6880 -0.6880 -0.5786 -0.5786 -0.4400 -0.4400 -0.2630 -0.2630 -0.0371 -0.0371 0.2963 0.2963 0.6031 0.6031 0.9116 0.9116 1.0171 1.0171 1.0840 1.0840 1.5088 1.5088 9.7458 9.7458 10.2226 10.2226 10.3245 10.3245 10.4992 10.4992 10.6759 10.6759 11.2211 11.2211 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 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 =-0.5000-0.2678 0.4806 ( 6124 PWs) bands (ev): -17.3035 -17.3035 -17.1457 -17.1457 -16.6491 -16.6491 -16.4607 -16.4607 -15.7784 -15.7784 -15.7702 -15.7702 -15.6912 -15.6912 -15.6821 -15.6821 -6.7014 -6.7014 -6.2796 -6.2796 -5.0462 -5.0462 -4.6091 -4.6091 -3.6584 -3.6584 -3.6471 -3.6471 -3.4999 -3.4999 -3.4495 -3.4495 -1.4906 -1.4906 -1.3535 -1.3535 -1.0367 -1.0367 -0.9729 -0.9729 -0.7906 -0.7906 -0.6829 -0.6829 -0.4954 -0.4954 -0.3863 -0.3863 -0.2672 -0.2672 -0.0282 -0.0282 0.4401 0.4401 0.5687 0.5687 0.8855 0.8855 1.0045 1.0045 1.0998 1.0998 1.3453 1.3453 9.7805 9.7805 9.9714 9.9714 10.5808 10.5808 10.7695 10.7695 10.7930 10.7930 11.2242 11.2348 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 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 4.4362 ev ! total energy = -306.24083586 Ry Harris-Foulkes estimate = -306.24083586 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.36526651 Ry hartree contribution = 117.11478378 Ry xc contribution = -86.08151441 Ry ewald contribution = -167.90883872 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file SiO2.save init_run : 5.18s CPU 5.37s WALL ( 1 calls) electrons : 403.62s CPU 408.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.91s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 346.30s CPU 350.19s WALL ( 26 calls) sum_band : 54.55s CPU 55.02s WALL ( 26 calls) v_of_rho : 0.17s CPU 0.19s WALL ( 27 calls) v_h : 0.02s CPU 0.01s WALL ( 27 calls) v_xc : 0.15s CPU 0.17s WALL ( 27 calls) newd : 2.40s CPU 2.44s WALL ( 27 calls) mix_rho : 0.16s CPU 0.14s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.20s CPU 1.26s WALL ( 2968 calls) cegterg : 332.35s CPU 335.78s WALL ( 1456 calls) Called by sum_band: sum_band:bec : 7.78s CPU 7.92s WALL ( 1456 calls) addusdens : 1.63s CPU 1.64s WALL ( 26 calls) Called by *egterg: h_psi : 226.98s CPU 229.50s WALL ( 5721 calls) s_psi : 16.54s CPU 16.34s WALL ( 5721 calls) g_psi : 0.45s CPU 0.43s WALL ( 4209 calls) cdiaghg : 59.75s CPU 60.40s WALL ( 5665 calls) cegterg:over : 11.83s CPU 12.05s WALL ( 4209 calls) cegterg:upda : 9.05s CPU 9.16s WALL ( 4209 calls) cegterg:last : 3.48s CPU 3.56s WALL ( 1519 calls) cdiaghg:chol : 3.71s CPU 3.59s WALL ( 5665 calls) cdiaghg:inve : 2.29s CPU 2.37s WALL ( 5665 calls) cdiaghg:para : 4.34s CPU 4.33s WALL ( 11330 calls) Called by h_psi: h_psi:vloc : 192.89s CPU 195.32s WALL ( 5721 calls) h_psi:vnl : 33.24s CPU 33.44s WALL ( 5721 calls) add_vuspsi : 16.82s CPU 16.97s WALL ( 5721 calls) General routines calbec : 22.06s CPU 22.17s WALL ( 7177 calls) fft : 0.32s CPU 0.36s WALL ( 821 calls) ffts : 0.05s CPU 0.06s WALL ( 212 calls) fftw : 213.79s CPU 216.45s WALL ( 1459932 calls) interpolate : 0.17s CPU 0.16s WALL ( 212 calls) Parallel routines fft_scatter : 68.64s CPU 68.84s WALL ( 1460965 calls) PWSCF : 6m54.39s CPU 7m 5.94s WALL This run was terminated on: 21: 3:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=