Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 2709 2709 399 Max 56 56 16 2712 2712 401 Sum 1989 1989 559 97567 97567 14415 bravais-lattice index = 14 lattice parameter (alat) = 6.4459 a.u. unit-cell volume = 690.7044 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 6.445855 celldm(2)= 1.482263 celldm(3)= 1.800059 celldm(4)= 0.198171 celldm(5)= 0.088199 celldm(6)= 0.155228 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.230088 1.464296 0.000000 ) a(3) = ( 0.158763 0.336149 1.761252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.157132 -0.060152 ) b(2) = ( 0.000000 0.682922 -0.130341 ) b(3) = ( 0.000000 0.000000 0.567778 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 71 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1419445), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2838889), wk = 0.0071429 k( 4) = ( 0.0000000 0.1365844 -0.0260682), wk = 0.0142857 k( 5) = ( 0.0000000 0.1365844 0.1158763), wk = 0.0142857 k( 6) = ( 0.0000000 0.1365844 -0.3099571), wk = 0.0142857 k( 7) = ( 0.0000000 0.1365844 -0.1680127), wk = 0.0142857 k( 8) = ( 0.0000000 0.2731687 -0.0521364), wk = 0.0142857 k( 9) = ( 0.0000000 0.2731687 0.0898081), wk = 0.0142857 k( 10) = ( 0.0000000 0.2731687 -0.3360253), wk = 0.0142857 k( 11) = ( 0.0000000 0.2731687 -0.1940809), wk = 0.0142857 k( 12) = ( 0.1428571 -0.0224475 -0.0085932), wk = 0.0142857 k( 13) = ( 0.1428571 -0.0224475 0.1333513), wk = 0.0142857 k( 14) = ( 0.1428571 -0.0224475 -0.2924821), wk = 0.0142857 k( 15) = ( 0.1428571 -0.0224475 -0.1505376), wk = 0.0142857 k( 16) = ( 0.1428571 0.1141369 -0.0346614), wk = 0.0142857 k( 17) = ( 0.1428571 0.1141369 0.1072831), wk = 0.0142857 k( 18) = ( 0.1428571 0.1141369 -0.3185503), wk = 0.0142857 k( 19) = ( 0.1428571 0.1141369 -0.1766058), wk = 0.0142857 k( 20) = ( 0.1428571 0.2507213 -0.0607296), wk = 0.0142857 k( 21) = ( 0.1428571 0.2507213 0.0812149), wk = 0.0142857 k( 22) = ( 0.1428571 0.2507213 -0.3446185), wk = 0.0142857 k( 23) = ( 0.1428571 0.2507213 -0.2026740), wk = 0.0142857 k( 24) = ( 0.1428571 -0.2956162 0.0435432), wk = 0.0142857 k( 25) = ( 0.1428571 -0.2956162 0.1854877), wk = 0.0142857 k( 26) = ( 0.1428571 -0.2956162 -0.2403457), wk = 0.0142857 k( 27) = ( 0.1428571 -0.2956162 -0.0984013), wk = 0.0142857 k( 28) = ( 0.1428571 -0.1590318 0.0174750), wk = 0.0142857 k( 29) = ( 0.1428571 -0.1590318 0.1594195), wk = 0.0142857 k( 30) = ( 0.1428571 -0.1590318 -0.2664139), wk = 0.0142857 k( 31) = ( 0.1428571 -0.1590318 -0.1244695), wk = 0.0142857 k( 32) = ( 0.2857143 -0.0448949 -0.0171864), wk = 0.0142857 k( 33) = ( 0.2857143 -0.0448949 0.1247581), wk = 0.0142857 k( 34) = ( 0.2857143 -0.0448949 -0.3010753), wk = 0.0142857 k( 35) = ( 0.2857143 -0.0448949 -0.1591308), wk = 0.0142857 k( 36) = ( 0.2857143 0.0916894 -0.0432546), wk = 0.0142857 k( 37) = ( 0.2857143 0.0916894 0.0986899), wk = 0.0142857 k( 38) = ( 0.2857143 0.0916894 -0.3271435), wk = 0.0142857 k( 39) = ( 0.2857143 0.0916894 -0.1851990), wk = 0.0142857 k( 40) = ( 0.2857143 0.2282738 -0.0693228), wk = 0.0142857 k( 41) = ( 0.2857143 0.2282738 0.0726217), wk = 0.0142857 k( 42) = ( 0.2857143 0.2282738 -0.3532117), wk = 0.0142857 k( 43) = ( 0.2857143 0.2282738 -0.2112672), wk = 0.0142857 k( 44) = ( 0.2857143 -0.3180637 0.0349500), wk = 0.0142857 k( 45) = ( 0.2857143 -0.3180637 0.1768945), wk = 0.0142857 k( 46) = ( 0.2857143 -0.3180637 -0.2489389), wk = 0.0142857 k( 47) = ( 0.2857143 -0.3180637 -0.1069944), wk = 0.0142857 k( 48) = ( 0.2857143 -0.1814793 0.0088818), wk = 0.0142857 k( 49) = ( 0.2857143 -0.1814793 0.1508263), wk = 0.0142857 k( 50) = ( 0.2857143 -0.1814793 -0.2750071), wk = 0.0142857 k( 51) = ( 0.2857143 -0.1814793 -0.1330626), wk = 0.0142857 k( 52) = ( 0.4285714 -0.0673424 -0.0257796), wk = 0.0142857 k( 53) = ( 0.4285714 -0.0673424 0.1161649), wk = 0.0142857 k( 54) = ( 0.4285714 -0.0673424 -0.3096685), wk = 0.0142857 k( 55) = ( 0.4285714 -0.0673424 -0.1677240), wk = 0.0142857 k( 56) = ( 0.4285714 0.0692420 -0.0518478), wk = 0.0142857 k( 57) = ( 0.4285714 0.0692420 0.0900967), wk = 0.0142857 k( 58) = ( 0.4285714 0.0692420 -0.3357367), wk = 0.0142857 k( 59) = ( 0.4285714 0.0692420 -0.1937922), wk = 0.0142857 k( 60) = ( 0.4285714 0.2058263 -0.0779160), wk = 0.0142857 k( 61) = ( 0.4285714 0.2058263 0.0640285), wk = 0.0142857 k( 62) = ( 0.4285714 0.2058263 -0.3618049), wk = 0.0142857 k( 63) = ( 0.4285714 0.2058263 -0.2198604), wk = 0.0142857 k( 64) = ( 0.4285714 -0.3405112 0.0263568), wk = 0.0142857 k( 65) = ( 0.4285714 -0.3405112 0.1683013), wk = 0.0142857 k( 66) = ( 0.4285714 -0.3405112 -0.2575321), wk = 0.0142857 k( 67) = ( 0.4285714 -0.3405112 -0.1155876), wk = 0.0142857 k( 68) = ( 0.4285714 -0.2039268 0.0002886), wk = 0.0142857 k( 69) = ( 0.4285714 -0.2039268 0.1422331), wk = 0.0142857 k( 70) = ( 0.4285714 -0.2039268 -0.2836003), wk = 0.0142857 k( 71) = ( 0.4285714 -0.2039268 -0.1416558), wk = 0.0142857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 12) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0142857 k( 14) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 15) = ( 0.1428571 0.0000000 -0.2500000), wk = 0.0142857 k( 16) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0142857 k( 17) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0142857 k( 18) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0142857 k( 19) = ( 0.1428571 0.2000000 -0.2500000), wk = 0.0142857 k( 20) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0142857 k( 21) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0142857 k( 22) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0142857 k( 23) = ( 0.1428571 0.4000000 -0.2500000), wk = 0.0142857 k( 24) = ( 0.1428571 -0.4000000 -0.0000000), wk = 0.0142857 k( 25) = ( 0.1428571 -0.4000000 0.2500000), wk = 0.0142857 k( 26) = ( 0.1428571 -0.4000000 -0.5000000), wk = 0.0142857 k( 27) = ( 0.1428571 -0.4000000 -0.2500000), wk = 0.0142857 k( 28) = ( 0.1428571 -0.2000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.1428571 -0.2000000 0.2500000), wk = 0.0142857 k( 30) = ( 0.1428571 -0.2000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.1428571 -0.2000000 -0.2500000), wk = 0.0142857 k( 32) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0142857 k( 33) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0142857 k( 34) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 35) = ( 0.2857143 0.0000000 -0.2500000), wk = 0.0142857 k( 36) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0142857 k( 37) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0142857 k( 38) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0142857 k( 39) = ( 0.2857143 0.2000000 -0.2500000), wk = 0.0142857 k( 40) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0142857 k( 41) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0142857 k( 42) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0142857 k( 43) = ( 0.2857143 0.4000000 -0.2500000), wk = 0.0142857 k( 44) = ( 0.2857143 -0.4000000 -0.0000000), wk = 0.0142857 k( 45) = ( 0.2857143 -0.4000000 0.2500000), wk = 0.0142857 k( 46) = ( 0.2857143 -0.4000000 -0.5000000), wk = 0.0142857 k( 47) = ( 0.2857143 -0.4000000 -0.2500000), wk = 0.0142857 k( 48) = ( 0.2857143 -0.2000000 -0.0000000), wk = 0.0142857 k( 49) = ( 0.2857143 -0.2000000 0.2500000), wk = 0.0142857 k( 50) = ( 0.2857143 -0.2000000 -0.5000000), wk = 0.0142857 k( 51) = ( 0.2857143 -0.2000000 -0.2500000), wk = 0.0142857 k( 52) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0142857 k( 53) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0142857 k( 54) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 55) = ( 0.4285714 0.0000000 -0.2500000), wk = 0.0142857 k( 56) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0142857 k( 57) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0142857 k( 58) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0142857 k( 59) = ( 0.4285714 0.2000000 -0.2500000), wk = 0.0142857 k( 60) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0142857 k( 61) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0142857 k( 62) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0142857 k( 63) = ( 0.4285714 0.4000000 -0.2500000), wk = 0.0142857 k( 64) = ( 0.4285714 -0.4000000 -0.0000000), wk = 0.0142857 k( 65) = ( 0.4285714 -0.4000000 0.2500000), wk = 0.0142857 k( 66) = ( 0.4285714 -0.4000000 -0.5000000), wk = 0.0142857 k( 67) = ( 0.4285714 -0.4000000 -0.2500000), wk = 0.0142857 k( 68) = ( 0.4285714 -0.2000000 -0.0000000), wk = 0.0142857 k( 69) = ( 0.4285714 -0.2000000 0.2500000), wk = 0.0142857 k( 70) = ( 0.4285714 -0.2000000 -0.5000000), wk = 0.0142857 k( 71) = ( 0.4285714 -0.2000000 -0.2500000), wk = 0.0142857 Dense grid: 97567 G-vectors FFT dimensions: ( 45, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 714, 52) NL pseudopotentials 0.64 Mb ( 357, 118) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2711) G-vector shells 0.02 Mb ( 2570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 714, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.19 Mb ( 118, 2, 52) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.99527, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 30.2 secs total energy = -204.72678875 Ry Harris-Foulkes estimate = -205.85343254 Ry estimated scf accuracy < 1.62863651 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 3.8 total cpu time spent up to now is 51.9 secs total energy = -204.97516496 Ry Harris-Foulkes estimate = -205.80496075 Ry estimated scf accuracy < 1.69602969 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 64.5 secs total energy = -205.15988574 Ry Harris-Foulkes estimate = -205.22166182 Ry estimated scf accuracy < 0.14858877 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 4.2 total cpu time spent up to now is 89.4 secs total energy = -205.36658315 Ry Harris-Foulkes estimate = -205.41116474 Ry estimated scf accuracy < 0.12671800 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 102.0 secs total energy = -205.36153563 Ry Harris-Foulkes estimate = -205.37409613 Ry estimated scf accuracy < 0.03584478 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-05, avg # of iterations = 3.4 total cpu time spent up to now is 123.0 secs total energy = -205.37606831 Ry Harris-Foulkes estimate = -205.37670577 Ry estimated scf accuracy < 0.00163284 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 4.3 total cpu time spent up to now is 139.2 secs total energy = -205.37607471 Ry Harris-Foulkes estimate = -205.37631908 Ry estimated scf accuracy < 0.00058068 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.5 total cpu time spent up to now is 158.9 secs total energy = -205.37628974 Ry Harris-Foulkes estimate = -205.37636128 Ry estimated scf accuracy < 0.00019700 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 1.2 total cpu time spent up to now is 171.6 secs total energy = -205.37628668 Ry Harris-Foulkes estimate = -205.37630742 Ry estimated scf accuracy < 0.00004325 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 3.1 total cpu time spent up to now is 193.8 secs total energy = -205.37631407 Ry Harris-Foulkes estimate = -205.37632113 Ry estimated scf accuracy < 0.00002651 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 206.4 secs total energy = -205.37631004 Ry Harris-Foulkes estimate = -205.37631486 Ry estimated scf accuracy < 0.00001020 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 226.8 secs total energy = -205.37631419 Ry Harris-Foulkes estimate = -205.37631513 Ry estimated scf accuracy < 0.00000240 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 239.4 secs total energy = -205.37631409 Ry Harris-Foulkes estimate = -205.37631433 Ry estimated scf accuracy < 0.00000057 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 259.3 secs total energy = -205.37631442 Ry Harris-Foulkes estimate = -205.37631452 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.2 total cpu time spent up to now is 274.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12209 PWs) bands (ev): -41.7239 -41.7239 -21.8595 -21.8595 -20.2331 -20.2331 -19.4417 -19.4417 -19.0857 -19.0857 -17.2670 -17.2670 -10.7758 -10.7758 -7.7128 -7.7128 -6.7576 -6.7576 -5.4816 -5.4816 -4.7911 -4.7911 -4.0493 -4.0493 -3.7644 -3.7644 -3.3333 -3.3333 -3.0806 -3.0806 -2.6091 -2.6091 -1.1329 -1.1329 -1.0057 -1.0057 -0.5193 -0.5193 0.2520 0.2520 0.4398 0.4398 0.8927 0.8927 4.6191 4.6191 7.5322 7.5322 8.3886 8.3886 10.8433 10.8433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1419 ( 12183 PWs) bands (ev): -41.7239 -41.7239 -21.8574 -21.8573 -20.2328 -20.2328 -19.4541 -19.4541 -19.0830 -19.0830 -17.2569 -17.2569 -10.7756 -10.7756 -7.7006 -7.7003 -6.7674 -6.7672 -5.5027 -5.5017 -4.7443 -4.7422 -4.0684 -4.0680 -3.8720 -3.8704 -3.4456 -3.4428 -2.8620 -2.8599 -2.5807 -2.5796 -1.1952 -1.1949 -0.9592 -0.9585 -0.5654 -0.5643 0.2387 0.2420 0.3959 0.3995 0.9559 0.9563 4.6383 4.6385 7.8009 7.8015 8.3510 8.3518 9.6582 9.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2839 ( 12220 PWs) bands (ev): -41.7239 -41.7239 -21.8552 -21.8552 -20.2325 -20.2325 -19.4668 -19.4668 -19.0800 -19.0800 -17.2469 -17.2469 -10.7752 -10.7752 -7.6876 -7.6876 -6.7788 -6.7788 -5.5261 -5.5261 -4.6723 -4.6723 -4.1369 -4.1369 -3.9464 -3.9464 -3.4576 -3.4576 -2.7557 -2.7557 -2.5335 -2.5335 -1.2359 -1.2359 -0.9394 -0.9394 -0.6131 -0.6131 0.2371 0.2371 0.3598 0.3598 1.0168 1.0168 4.6579 4.6579 8.2566 8.2566 8.3663 8.3663 8.8465 8.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1366-0.0261 ( 12202 PWs) bands (ev): -41.7239 -41.7239 -21.8365 -21.8365 -20.2386 -20.2386 -19.5170 -19.5170 -19.0633 -19.0633 -17.2383 -17.2383 -10.6374 -10.6373 -7.7234 -7.7232 -7.0103 -7.0097 -5.5279 -5.5260 -4.7904 -4.7898 -4.0863 -4.0858 -3.7984 -3.7960 -3.2657 -3.2649 -3.0116 -3.0106 -2.5966 -2.5950 -1.1425 -1.1422 -1.0052 -1.0049 -0.6076 -0.6053 0.2893 0.2899 0.6367 0.6404 0.9917 0.9935 4.6543 4.6544 7.7468 7.7469 8.3150 8.3153 10.3899 10.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1366 0.1159 ( 12219 PWs) bands (ev): -41.7239 -41.7239 -21.8357 -21.8357 -20.2314 -20.2314 -19.5308 -19.5307 -19.0656 -19.0655 -17.2283 -17.2283 -10.6376 -10.6375 -7.7347 -7.7340 -6.9558 -6.9545 -5.5195 -5.5184 -4.8766 -4.8757 -4.1064 -4.1055 -3.7398 -3.7380 -3.5185 -3.5164 -2.7929 -2.7896 -2.5493 -2.5460 -1.2175 -1.2170 -0.9535 -0.9529 -0.6398 -0.6370 0.2937 0.2945 0.6276 0.6311 1.0484 1.0506 4.6765 4.6767 7.7706 7.7713 8.3167 8.3173 9.9859 9.9862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1366-0.3100 ( 12213 PWs) bands (ev): -41.7239 -41.7239 -21.8335 -21.8335 -20.2297 -20.2297 -19.5429 -19.5429 -19.0653 -19.0653 -17.2174 -17.2174 -10.6328 -10.6327 -7.7270 -7.7263 -6.9819 -6.9804 -5.5556 -5.5541 -4.8134 -4.8120 -4.1173 -4.1152 -3.8688 -3.8650 -3.4674 -3.4665 -2.7006 -2.6982 -2.5108 -2.5080 -1.2671 -1.2661 -0.9214 -0.9203 -0.6621 -0.6598 0.2878 0.2887 0.5852 0.5890 1.0475 1.0501 4.6969 4.6971 8.1941 8.1954 8.4077 8.4093 9.1124 9.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1366-0.1680 ( 12199 PWs) bands (ev): -41.7239 -41.7239 -21.8343 -21.8343 -20.2371 -20.2371 -19.5289 -19.5289 -19.0633 -19.0632 -17.2272 -17.2272 -10.6327 -10.6327 -7.7135 -7.7133 -7.0368 -7.0359 -5.5693 -5.5669 -4.7053 -4.7044 -4.1090 -4.1059 -3.9020 -3.8981 -3.3323 -3.3312 -2.8073 -2.8051 -2.5881 -2.5873 -1.2166 -1.2156 -0.9452 -0.9449 -0.6294 -0.6276 0.2812 0.2815 0.5973 0.6014 0.9875 0.9900 4.6751 4.6753 8.1792 8.1826 8.2962 8.3004 9.4494 9.4504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732-0.0521 ( 12198 PWs) bands (ev): -41.7239 -41.7239 -21.7972 -21.7972 -20.2501 -20.2501 -19.6235 -19.6235 -19.0391 -19.0391 -17.1948 -17.1948 -10.3721 -10.3721 -7.7607 -7.7605 -7.4306 -7.4303 -5.5848 -5.5839 -4.7950 -4.7947 -4.1421 -4.1417 -3.8243 -3.8232 -3.1203 -3.1191 -2.9628 -2.9624 -2.5813 -2.5806 -1.1504 -1.1502 -1.0036 -1.0034 -0.7387 -0.7377 0.3268 0.3270 0.9062 0.9077 1.2088 1.2096 4.7167 4.7168 8.1109 8.1113 8.3859 8.3868 9.5049 9.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732 0.0898 ( 12207 PWs) bands (ev): -41.7239 -41.7239 -21.7974 -21.7974 -20.2359 -20.2359 -19.6404 -19.6403 -19.0455 -19.0454 -17.1840 -17.1840 -10.3669 -10.3668 -7.8353 -7.8346 -7.3158 -7.3151 -5.5889 -5.5887 -4.9010 -4.9005 -4.1632 -4.1614 -3.7210 -3.7180 -3.3998 -3.3974 -2.7290 -2.7273 -2.5432 -2.5414 -1.2483 -1.2477 -0.9365 -0.9350 -0.7217 -0.7193 0.3281 0.3283 0.9347 0.9373 1.1855 1.1872 4.7400 4.7401 8.0240 8.0255 8.3715 8.3730 9.9412 9.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732-0.3360 ( 12208 PWs) bands (ev): -41.7239 -41.7239 -21.7967 -21.7967 -20.2251 -20.2251 -19.6560 -19.6560 -19.0505 -19.0505 -17.1725 -17.1725 -10.3583 -10.3582 -7.8632 -7.8626 -7.2844 -7.2835 -5.5784 -5.5776 -4.9881 -4.9876 -4.1512 -4.1508 -3.6890 -3.6868 -3.4713 -3.4703 -2.6483 -2.6460 -2.4914 -2.4890 -1.3135 -1.3130 -0.8910 -0.8902 -0.7106 -0.7094 0.3219 0.3225 0.9424 0.9461 1.1293 1.1325 4.7632 4.7633 8.0990 8.0994 8.6170 8.6176 9.6124 9.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732-0.1941 ( 12195 PWs) bands (ev): -41.7239 -41.7239 -21.7965 -21.7965 -20.2399 -20.2399 -19.6387 -19.6386 -19.0442 -19.0442 -17.1832 -17.1832 -10.3636 -10.3636 -7.7995 -7.7992 -7.3860 -7.3853 -5.6194 -5.6179 -4.8092 -4.8085 -4.1598 -4.1574 -3.8070 -3.8029 -3.2909 -3.2896 -2.7393 -2.7374 -2.5667 -2.5653 -1.2462 -1.2452 -0.9307 -0.9293 -0.7285 -0.7276 0.3206 0.3214 0.9231 0.9256 1.1496 1.1516 4.7407 4.7407 8.0999 8.1009 8.8027 8.8049 9.2028 9.2038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0224-0.0086 ( 12210 PWs) bands (ev): -41.7234 -41.7234 -21.8277 -21.8277 -20.2289 -20.2288 -19.4576 -19.4575 -19.0695 -19.0695 -17.2501 -17.2501 -10.7120 -10.7119 -7.6980 -7.6979 -6.9150 -6.9143 -5.4881 -5.4865 -4.7933 -4.7925 -4.3102 -4.3075 -3.7501 -3.7475 -3.3469 -3.3445 -3.0554 -3.0533 -2.7648 -2.7611 -1.1664 -1.1657 -1.1284 -1.1268 -0.5699 -0.5673 0.2826 0.2863 0.5407 0.5428 0.9301 0.9312 4.7213 4.7215 7.8675 7.8681 8.4435 8.4445 10.8947 10.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0224 0.1334 ( 12204 PWs) bands (ev): -41.7234 -41.7234 -21.8258 -21.8258 -20.2284 -20.2284 -19.4685 -19.4684 -19.0676 -19.0676 -17.2408 -17.2408 -10.7112 -10.7111 -7.6875 -7.6874 -6.9386 -6.9378 -5.5095 -5.5072 -4.6856 -4.6845 -4.3080 -4.3056 -3.9130 -3.9110 -3.4466 -3.4453 -2.8732 -2.8707 -2.7265 -2.7225 -1.2433 -1.2415 -1.0576 -1.0568 -0.6030 -0.6006 0.2706 0.2760 0.5022 0.5059 0.9521 0.9531 4.7837 4.7838 8.1289 8.1315 8.3658 8.3687 10.0181 10.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0224-0.2925 ( 12193 PWs) bands (ev): -41.7234 -41.7234 -21.8241 -21.8241 -20.2242 -20.2241 -19.4829 -19.4828 -19.0676 -19.0676 -17.2296 -17.2296 -10.7097 -10.7096 -7.6911 -7.6907 -6.9076 -6.9063 -5.5239 -5.5225 -4.7700 -4.7684 -4.2873 -4.2840 -3.9265 -3.9239 -3.4909 -3.4895 -2.8435 -2.8408 -2.6202 -2.6156 -1.2843 -1.2816 -1.0220 -1.0212 -0.6581 -0.6553 0.2933 0.2981 0.4582 0.4613 1.0137 1.0152 4.7850 4.7852 8.2646 8.2656 8.6363 8.6376 9.1600 9.1624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0224-0.1505 ( 12207 PWs) bands (ev): -41.7234 -41.7234 -21.8260 -21.8260 -20.2247 -20.2247 -19.4716 -19.4716 -19.0699 -19.0699 -17.2388 -17.2388 -10.7107 -10.7106 -7.7011 -7.7006 -6.8833 -6.8821 -5.4993 -5.4985 -4.8694 -4.8675 -4.2967 -4.2938 -3.7588 -3.7568 -3.4758 -3.4743 -2.9195 -2.9170 -2.6903 -2.6854 -1.2531 -1.2516 -1.0457 -1.0451 -0.6193 -0.6163 0.3005 0.3025 0.4934 0.4959 0.9928 0.9942 4.7218 4.7221 8.0441 8.0449 8.4722 8.4728 9.7913 9.7918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1141-0.0347 ( 12203 PWs) bands (ev): -41.7234 -41.7234 -21.8277 -21.8276 -20.2266 -20.2266 -19.4430 -19.4429 -19.0766 -19.0766 -17.2648 -17.2648 -10.7598 -10.7597 -7.6990 -7.6989 -6.7889 -6.7885 -5.4800 -5.4789 -4.8152 -4.8142 -4.3753 -4.3728 -3.7512 -3.7491 -3.3544 -3.3518 -3.0253 -3.0230 -2.6787 -2.6773 -1.2018 -1.2006 -1.1223 -1.1209 -0.5464 -0.5456 0.2768 0.2786 0.4386 0.4418 0.9201 0.9225 4.6444 4.6445 8.1190 8.1203 8.4506 8.4520 10.6929 10.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1141 0.1073 ( 12203 PWs) bands (ev): -41.7234 -41.7234 -21.8266 -21.8266 -20.2233 -20.2233 -19.4539 -19.4539 -19.0759 -19.0759 -17.2569 -17.2569 -10.7615 -10.7614 -7.6920 -7.6915 -6.7786 -6.7779 -5.4768 -5.4766 -4.7806 -4.7790 -4.3807 -4.3785 -3.8458 -3.8436 -3.5299 -3.5275 -2.8209 -2.8181 -2.6433 -2.6431 -1.2804 -1.2794 -1.0553 -1.0548 -0.6010 -0.5997 0.2667 0.2716 0.4273 0.4298 0.9855 0.9878 4.7168 4.7169 8.0996 8.1017 8.4481 8.4503 10.4269 10.4272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1141-0.3186 ( 12219 PWs) bands (ev): -41.7234 -41.7234 -21.8245 -21.8245 -20.2223 -20.2223 -19.4663 -19.4663 -19.0746 -19.0745 -17.2465 -17.2464 -10.7574 -10.7573 -7.6805 -7.6802 -6.8025 -6.8018 -5.5206 -5.5201 -4.7026 -4.7006 -4.3926 -4.3878 -3.9974 -3.9940 -3.4380 -3.4363 -2.7731 -2.7718 -2.6031 -2.6006 -1.2997 -1.2979 -1.0331 -1.0320 -0.6502 -0.6491 0.2685 0.2747 0.3763 0.3788 1.0200 1.0226 4.7290 4.7291 8.2644 8.2658 8.6972 8.6978 9.5663 9.5676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1141-0.1766 ( 12216 PWs) bands (ev): -41.7234 -41.7234 -21.8255 -21.8255 -20.2257 -20.2257 -19.4550 -19.4550 -19.0755 -19.0755 -17.2542 -17.2542 -10.7559 -10.7558 -7.6872 -7.6871 -6.8121 -6.8116 -5.5216 -5.5199 -4.7610 -4.7585 -4.3686 -4.3645 -3.8971 -3.8948 -3.3188 -3.3176 -2.8997 -2.8973 -2.6640 -2.6608 -1.2481 -1.2470 -1.0706 -1.0700 -0.5913 -0.5899 0.2745 0.2766 0.3821 0.3858 0.9569 0.9598 4.6566 4.6569 8.3640 8.3652 8.5758 8.5763 9.7350 9.7363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2507-0.0607 ( 12202 PWs) bands (ev): -41.7234 -41.7234 -21.7926 -21.7926 -20.2351 -20.2351 -19.5503 -19.5502 -19.0466 -19.0465 -17.2242 -17.2242 -10.5544 -10.5543 -7.7160 -7.7158 -7.1508 -7.1502 -5.5449 -5.5430 -4.8204 -4.8192 -4.4555 -4.4525 -3.8093 -3.8067 -3.2182 -3.2173 -2.9531 -2.9522 -2.5928 -2.5923 -1.2159 -1.2140 -1.1353 -1.1332 -0.6533 -0.6516 0.3024 0.3041 0.7283 0.7324 1.0677 1.0705 4.6842 4.6843 8.2791 8.2799 8.7470 8.7481 9.7902 9.7912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2507 0.0812 ( 12196 PWs) bands (ev): -41.7234 -41.7234 -21.7928 -21.7927 -20.2242 -20.2242 -19.5636 -19.5636 -19.0518 -19.0517 -17.2148 -17.2148 -10.5533 -10.5531 -7.7490 -7.7483 -7.0778 -7.0768 -5.5278 -5.5268 -4.9068 -4.9062 -4.4521 -4.4500 -3.7304 -3.7299 -3.5210 -3.5190 -2.7249 -2.7204 -2.5659 -2.5629 -1.3333 -1.3326 -1.0265 -1.0258 -0.6884 -0.6860 0.3100 0.3109 0.7370 0.7425 1.0934 1.0974 4.7505 4.7507 8.1309 8.1325 8.7158 8.7175 10.2045 10.2053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2507-0.3446 ( 12177 PWs) bands (ev): -41.7234 -41.7234 -21.7916 -21.7916 -20.2180 -20.2180 -19.5761 -19.5760 -19.0548 -19.0548 -17.2047 -17.2047 -10.5454 -10.5452 -7.7508 -7.7500 -7.0838 -7.0825 -5.5610 -5.5597 -4.8862 -4.8844 -4.4634 -4.4601 -3.8324 -3.8290 -3.4494 -3.4476 -2.6647 -2.6588 -2.5439 -2.5400 -1.3597 -1.3582 -0.9872 -0.9854 -0.7033 -0.7012 0.2975 0.2995 0.7206 0.7268 1.0690 1.0741 4.7685 4.7686 8.1883 8.1894 8.9273 8.9284 10.0249 10.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2507-0.2027 ( 12212 PWs) bands (ev): -41.7234 -41.7234 -21.7914 -21.7914 -20.2291 -20.2291 -19.5624 -19.5624 -19.0497 -19.0497 -17.2141 -17.2141 -10.5467 -10.5465 -7.7148 -7.7146 -7.1581 -7.1571 -5.5954 -5.5931 -4.7618 -4.7591 -4.4733 -4.4683 -3.8873 -3.8831 -3.2482 -3.2466 -2.8041 -2.8015 -2.5986 -2.5981 -1.2794 -1.2781 -1.0611 -1.0600 -0.6645 -0.6636 0.2879 0.2910 0.7231 0.7283 1.0351 1.0394 4.7023 4.7025 8.3059 8.3063 9.0634 9.0648 9.5964 9.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2956 0.0435 ( 12194 PWs) bands (ev): -41.7234 -41.7234 -21.7697 -21.7697 -20.2445 -20.2445 -19.6191 -19.6191 -19.0301 -19.0301 -17.1868 -17.1868 -10.3381 -10.3379 -7.7548 -7.7546 -7.5007 -7.5005 -5.5795 -5.5789 -4.8070 -4.8060 -4.4532 -4.4499 -3.8075 -3.8062 -3.1262 -3.1257 -2.9678 -2.9667 -2.6251 -2.6241 -1.1926 -1.1917 -1.1470 -1.1457 -0.7380 -0.7368 0.3332 0.3348 0.9393 0.9419 1.2256 1.2274 4.7900 4.7900 8.2316 8.2322 8.6181 8.6188 9.7741 9.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2956 0.1855 ( 12211 PWs) bands (ev): -41.7234 -41.7234 -21.7697 -21.7697 -20.2313 -20.2312 -19.6354 -19.6353 -19.0366 -19.0366 -17.1751 -17.1751 -10.3312 -10.3310 -7.8387 -7.8384 -7.3981 -7.3978 -5.5860 -5.5854 -4.8818 -4.8814 -4.4388 -4.4366 -3.7497 -3.7477 -3.3771 -3.3749 -2.7349 -2.7328 -2.6081 -2.6070 -1.3310 -1.3295 -1.0048 -1.0041 -0.7562 -0.7551 0.3430 0.3436 0.9538 0.9570 1.1829 1.1859 4.8454 4.8454 8.1119 8.1130 9.0631 9.0647 9.4288 9.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2956-0.2403 ( 12182 PWs) bands (ev): -41.7234 -41.7234 -21.7698 -21.7698 -20.2170 -20.2170 -19.6523 -19.6523 -19.0427 -19.0427 -17.1647 -17.1647 -10.3226 -10.3224 -7.8933 -7.8931 -7.3174 -7.3172 -5.5705 -5.5703 -5.0068 -5.0056 -4.4414 -4.4386 -3.6857 -3.6843 -3.4680 -3.4665 -2.6860 -2.6821 -2.5475 -2.5449 -1.3749 -1.3727 -0.9475 -0.9466 -0.7435 -0.7431 0.3380 0.3386 0.9739 0.9798 1.1328 1.1382 4.8550 4.8550 8.1458 8.1469 8.8965 8.8975 9.7150 9.7161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2956-0.0984 ( 12182 PWs) bands (ev): -41.7234 -41.7234 -21.7698 -21.7698 -20.2310 -20.2310 -19.6354 -19.6354 -19.0363 -19.0362 -17.1763 -17.1763 -10.3296 -10.3294 -7.8361 -7.8358 -7.3912 -7.3910 -5.6118 -5.6108 -4.8592 -4.8572 -4.4711 -4.4670 -3.7643 -3.7610 -3.3189 -3.3166 -2.7706 -2.7673 -2.6054 -2.6047 -1.2989 -1.2972 -1.0336 -1.0330 -0.7232 -0.7218 0.3286 0.3304 0.9685 0.9723 1.1736 1.1768 4.7996 4.7997 8.2630 8.2634 8.5186 8.5188 10.1442 10.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1590 0.0175 ( 12200 PWs) bands (ev): -41.7234 -41.7234 -21.7925 -21.7925 -20.2393 -20.2393 -19.5680 -19.5680 -19.0397 -19.0396 -17.2015 -17.2014 -10.4576 -10.4575 -7.7220 -7.7218 -7.3575 -7.3569 -5.5510 -5.5497 -4.7875 -4.7866 -4.3696 -4.3664 -3.7754 -3.7733 -3.2438 -3.2418 -2.9832 -2.9813 -2.7298 -2.7273 -1.1622 -1.1614 -1.1421 -1.1419 -0.6924 -0.6902 0.3211 0.3235 0.8735 0.8758 1.0953 1.0964 4.8120 4.8123 8.0201 8.0209 8.3396 8.3408 10.6022 10.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1590 0.1594 ( 12216 PWs) bands (ev): -41.7234 -41.7234 -21.7912 -21.7911 -20.2333 -20.2333 -19.5812 -19.5812 -19.0425 -19.0425 -17.1898 -17.1898 -10.4518 -10.4516 -7.7413 -7.7409 -7.3473 -7.3462 -5.5765 -5.5746 -4.7674 -4.7670 -4.3509 -4.3487 -3.8291 -3.8260 -3.3693 -3.3685 -2.7941 -2.7918 -2.7142 -2.7105 -1.2841 -1.2821 -1.0156 -1.0150 -0.7205 -0.7180 0.3270 0.3284 0.8690 0.8714 1.0418 1.0427 4.8634 4.8636 8.1848 8.1862 8.5092 8.5107 9.7233 9.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1590-0.2664 ( 12180 PWs) bands (ev): -41.7234 -41.7234 -21.7909 -21.7909 -20.2209 -20.2209 -19.5986 -19.5986 -19.0470 -19.0469 -17.1787 -17.1787 -10.4480 -10.4479 -7.8083 -7.8075 -7.2318 -7.2302 -5.5591 -5.5578 -4.9386 -4.9375 -4.3417 -4.3390 -3.7493 -3.7472 -3.4965 -3.4946 -2.7767 -2.7742 -2.5878 -2.5837 -1.3345 -1.3315 -0.9665 -0.9652 -0.7246 -0.7213 0.3372 0.3379 0.8618 0.8644 1.0575 1.0591 4.8644 4.8646 8.1725 8.1735 8.7074 8.7081 9.2568 9.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1590-0.1245 ( 12193 PWs) bands (ev): -41.7234 -41.7234 -21.7922 -21.7922 -20.2273 -20.2273 -19.5849 -19.5849 -19.0443 -19.0442 -17.1903 -17.1903 -10.4539 -10.4538 -7.7930 -7.7922 -7.2363 -7.2351 -5.5573 -5.5566 -4.9154 -4.9139 -4.3698 -4.3665 -3.6875 -3.6865 -3.4688 -3.4662 -2.8348 -2.8325 -2.6579 -2.6542 -1.2836 -1.2817 -1.0242 -1.0236 -0.6945 -0.6916 0.3306 0.3319 0.8799 0.8815 1.1017 1.1020 4.8125 4.8127 8.0103 8.0111 8.3933 8.3941 10.0661 10.0670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0449-0.0172 ( 12217 PWs) bands (ev): -41.7222 -41.7222 -21.7533 -21.7533 -20.2205 -20.2205 -19.4935 -19.4935 -19.0342 -19.0341 -17.2119 -17.2119 -10.5539 -10.5537 -7.6655 -7.6653 -7.2696 -7.2689 -5.5031 -5.5015 -4.8552 -4.8529 -4.7356 -4.7315 -3.7316 -3.7285 -3.3534 -3.3524 -3.1449 -3.1435 -2.9683 -2.9640 -1.4613 -1.4609 -1.1928 -1.1907 -0.6503 -0.6478 0.2236 0.2265 0.8075 0.8102 1.0235 1.0239 4.9169 4.9171 8.4221 8.4229 8.8510 8.8522 11.1064 11.1072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0449 0.1248 ( 12207 PWs) bands (ev): -41.7222 -41.7222 -21.7523 -21.7523 -20.2157 -20.2157 -19.5049 -19.5048 -19.0357 -19.0357 -17.2023 -17.2023 -10.5510 -10.5508 -7.6805 -7.6801 -7.2634 -7.2622 -5.5176 -5.5154 -4.8187 -4.8169 -4.7077 -4.7039 -3.8219 -3.8190 -3.4569 -3.4561 -3.1178 -3.1157 -2.8397 -2.8368 -1.4220 -1.4220 -1.2178 -1.2155 -0.6780 -0.6752 0.2314 0.2340 0.7980 0.8031 0.9954 0.9985 5.0074 5.0076 8.3491 8.3495 9.0380 9.0385 10.7039 10.7046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0449-0.3011 ( 12209 PWs) bands (ev): -41.7222 -41.7222 -21.7517 -21.7517 -20.2053 -20.2053 -19.5218 -19.5218 -19.0393 -19.0393 -17.1904 -17.1904 -10.5469 -10.5468 -7.7386 -7.7379 -7.1660 -7.1644 -5.5239 -5.5224 -4.9207 -4.9175 -4.7377 -4.7327 -3.7472 -3.7451 -3.5374 -3.5334 -3.1015 -3.0991 -2.7560 -2.7523 -1.4489 -1.4459 -1.1618 -1.1608 -0.7253 -0.7220 0.2502 0.2523 0.7728 0.7776 1.0256 1.0289 5.0266 5.0267 8.2457 8.2463 9.3784 9.3794 9.9497 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0449-0.1591 ( 12182 PWs) bands (ev): -41.7222 -41.7222 -21.7527 -21.7527 -20.2104 -20.2104 -19.5100 -19.5099 -19.0381 -19.0381 -17.1999 -17.1999 -10.5499 -10.5498 -7.7263 -7.7257 -7.1687 -7.1675 -5.5143 -5.5134 -4.9541 -4.9508 -4.7517 -4.7469 -3.6444 -3.6425 -3.5052 -3.5029 -3.1179 -3.1160 -2.8466 -2.8421 -1.4861 -1.4838 -1.1464 -1.1457 -0.6877 -0.6847 0.2404 0.2425 0.7860 0.7889 1.0489 1.0502 4.9332 4.9333 8.3004 8.3012 9.0836 9.0844 10.3449 10.3455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0917-0.0433 ( 12193 PWs) bands (ev): -41.7222 -41.7222 -21.7728 -21.7728 -20.2112 -20.2112 -19.4058 -19.4058 -19.0653 -19.0653 -17.2614 -17.2613 -10.7598 -10.7597 -7.6570 -7.6569 -6.8544 -6.8538 -5.4519 -5.4509 -4.9524 -4.9515 -4.7603 -4.7579 -3.7375 -3.7355 -3.3784 -3.3755 -3.0569 -3.0543 -2.9374 -2.9310 -1.4702 -1.4689 -1.2002 -1.1982 -0.5791 -0.5771 0.2063 0.2083 0.4927 0.4952 0.9277 0.9288 4.7588 4.7588 8.5456 8.5470 9.0148 9.0166 11.1144 11.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0917 0.0987 ( 12200 PWs) bands (ev): -41.7222 -41.7222 -21.7720 -21.7720 -20.2088 -20.2088 -19.4153 -19.4153 -19.0640 -19.0640 -17.2548 -17.2548 -10.7605 -10.7603 -7.6510 -7.6508 -6.8647 -6.8639 -5.4614 -5.4595 -4.9050 -4.9044 -4.6755 -4.6731 -3.9470 -3.9455 -3.4606 -3.4589 -2.9788 -2.9768 -2.8478 -2.8443 -1.4676 -1.4674 -1.1846 -1.1835 -0.6227 -0.6216 0.2101 0.2136 0.4710 0.4731 0.9618 0.9629 4.8621 4.8622 8.4042 8.4053 9.1136 9.1149 11.1426 11.1427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0917-0.3271 ( 12196 PWs) bands (ev): -41.7222 -41.7222 -21.7707 -21.7706 -20.2044 -20.2044 -19.4282 -19.4282 -19.0652 -19.0651 -17.2442 -17.2442 -10.7567 -10.7566 -7.6514 -7.6513 -6.8565 -6.8555 -5.4888 -5.4878 -4.9264 -4.9251 -4.6701 -4.6678 -3.9790 -3.9768 -3.4475 -3.4452 -2.9772 -2.9756 -2.7835 -2.7795 -1.4455 -1.4434 -1.1789 -1.1778 -0.6841 -0.6824 0.2027 0.2073 0.4462 0.4488 1.0037 1.0059 4.8917 4.8919 8.3275 8.3285 9.3937 9.3942 10.4318 10.4337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0917-0.1852 ( 12209 PWs) bands (ev): -41.7222 -41.7222 -21.7715 -21.7714 -20.2070 -20.2070 -19.4183 -19.4183 -19.0669 -19.0668 -17.2506 -17.2506 -10.7562 -10.7561 -7.6572 -7.6569 -6.8458 -6.8449 -5.4741 -5.4738 -4.9879 -4.9861 -4.7470 -4.7441 -3.7818 -3.7797 -3.3890 -3.3867 -3.0087 -3.0047 -2.8833 -2.8755 -1.4549 -1.4537 -1.1891 -1.1886 -0.6320 -0.6292 0.1923 0.1955 0.4640 0.4674 0.9722 0.9745 4.7862 4.7864 8.4547 8.4557 9.2953 9.2960 10.4557 10.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2283-0.0693 ( 12172 PWs) bands (ev): -41.7222 -41.7222 -21.7592 -21.7592 -20.2117 -20.2117 -19.4393 -19.4393 -19.0562 -19.0562 -17.2578 -17.2577 -10.7286 -10.7284 -7.6615 -7.6614 -6.8815 -6.8808 -5.4732 -5.4713 -5.0937 -5.0932 -4.7661 -4.7642 -3.7740 -3.7717 -3.3364 -3.3351 -2.9721 -2.9712 -2.7640 -2.7615 -1.4853 -1.4843 -1.2215 -1.2204 -0.6008 -0.5997 0.2333 0.2353 0.5200 0.5226 0.9601 0.9619 4.6881 4.6882 8.5350 8.5357 9.5078 9.5083 10.5501 10.5510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2283 0.0726 ( 12180 PWs) bands (ev): -41.7222 -41.7222 -21.7593 -21.7592 -20.2050 -20.2050 -19.4490 -19.4490 -19.0591 -19.0591 -17.2505 -17.2505 -10.7289 -10.7288 -7.6708 -7.6703 -6.8495 -6.8486 -5.4614 -5.4610 -5.0694 -5.0680 -4.7833 -4.7804 -3.8213 -3.8193 -3.5300 -3.5275 -2.8152 -2.8073 -2.7432 -2.7380 -1.5285 -1.5279 -1.1568 -1.1560 -0.6559 -0.6542 0.2509 0.2517 0.5054 0.5091 1.0069 1.0092 4.7812 4.7814 8.3764 8.3775 9.4761 9.4772 10.8885 10.8892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2283-0.3532 ( 12200 PWs) bands (ev): -41.7222 -41.7222 -21.7582 -21.7582 -20.2011 -20.2011 -19.4593 -19.4593 -19.0606 -19.0605 -17.2422 -17.2422 -10.7230 -10.7228 -7.6652 -7.6648 -6.8678 -6.8668 -5.5077 -5.5067 -5.0422 -5.0406 -4.7119 -4.7091 -4.0094 -4.0067 -3.4206 -3.4173 -2.7861 -2.7780 -2.7323 -2.7273 -1.5189 -1.5165 -1.1210 -1.1192 -0.7011 -0.6994 0.2464 0.2494 0.4742 0.4773 1.0165 1.0195 4.8204 4.8205 8.3251 8.3259 9.6642 9.6650 10.6599 10.6606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2283-0.2113 ( 12192 PWs) bands (ev): -41.7222 -41.7222 -21.7582 -21.7582 -20.2079 -20.2079 -19.4494 -19.4493 -19.0579 -19.0579 -17.2493 -17.2493 -10.7228 -10.7226 -7.6539 -7.6538 -6.9011 -6.9002 -5.5177 -5.5153 -5.0783 -5.0775 -4.6898 -4.6879 -3.9384 -3.9365 -3.2592 -3.2566 -2.9102 -2.9076 -2.7750 -2.7702 -1.4808 -1.4790 -1.1822 -1.1804 -0.6418 -0.6401 0.2245 0.2293 0.4913 0.4934 0.9682 0.9712 4.7253 4.7255 8.4802 8.4809 9.7421 9.7426 10.3949 10.3961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3181 0.0350 ( 12187 PWs) bands (ev): -41.7222 -41.7222 -21.7304 -21.7304 -20.2221 -20.2221 -19.5405 -19.5405 -19.0256 -19.0256 -17.2072 -17.2072 -10.4944 -10.4942 -7.6764 -7.6762 -7.3211 -7.3205 -5.5356 -5.5337 -5.0876 -5.0873 -4.7479 -4.7459 -3.8097 -3.8074 -3.2053 -3.2044 -2.9734 -2.9727 -2.7762 -2.7743 -1.4865 -1.4857 -1.2263 -1.2261 -0.6907 -0.6886 0.2695 0.2718 0.8309 0.8350 1.0989 1.1013 4.8008 4.8009 8.4479 8.4482 9.4873 9.4881 10.4019 10.4027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3181 0.1769 ( 12177 PWs) bands (ev): -41.7222 -41.7222 -21.7308 -21.7308 -20.2096 -20.2096 -19.5545 -19.5545 -19.0323 -19.0323 -17.1966 -17.1966 -10.4906 -10.4904 -7.7467 -7.7462 -7.2236 -7.2231 -5.5218 -5.5208 -5.0916 -5.0904 -4.8307 -4.8274 -3.6979 -3.6977 -3.4845 -3.4824 -2.8215 -2.8151 -2.7391 -2.7342 -1.5229 -1.5216 -1.1687 -1.1674 -0.7176 -0.7148 0.2896 0.2901 0.8290 0.8347 1.0941 1.0987 4.8776 4.8778 8.3071 8.3078 9.8020 9.8031 10.1753 10.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3181-0.2489 ( 12177 PWs) bands (ev): -41.7222 -41.7222 -21.7307 -21.7307 -20.1999 -20.1999 -19.5673 -19.5672 -19.0367 -19.0367 -17.1881 -17.1881 -10.4829 -10.4827 -7.7730 -7.7724 -7.1875 -7.1868 -5.5453 -5.5442 -5.0787 -5.0747 -4.8527 -4.8473 -3.7956 -3.7929 -3.4539 -3.4508 -2.8158 -2.8095 -2.6742 -2.6704 -1.5461 -1.5428 -1.0814 -1.0810 -0.7481 -0.7464 0.2904 0.2913 0.8287 0.8366 1.0581 1.0649 4.9122 4.9123 8.2570 8.2576 9.7210 9.7217 10.3368 10.3379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3181-0.1070 ( 12166 PWs) bands (ev): -41.7222 -41.7222 -21.7303 -21.7303 -20.2128 -20.2128 -19.5528 -19.5527 -19.0301 -19.0301 -17.1987 -17.1986 -10.4868 -10.4866 -7.7110 -7.7107 -7.2758 -7.2750 -5.5790 -5.5769 -5.0713 -5.0700 -4.7392 -4.7363 -3.8727 -3.8694 -3.2952 -3.2924 -2.8489 -2.8446 -2.7577 -2.7569 -1.5242 -1.5211 -1.1380 -1.1364 -0.7131 -0.7122 0.2691 0.2720 0.8478 0.8538 1.0498 1.0545 4.8336 4.8336 8.3925 8.3929 9.4393 9.4397 10.5949 10.5966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.0089 ( 12201 PWs) bands (ev): -41.7222 -41.7222 -21.7264 -21.7264 -20.2283 -20.2283 -19.5680 -19.5680 -19.0164 -19.0164 -17.1800 -17.1800 -10.3605 -10.3603 -7.7095 -7.7091 -7.5475 -7.5473 -5.5455 -5.5444 -4.9557 -4.9545 -4.7323 -4.7295 -3.7566 -3.7554 -3.2616 -3.2601 -3.0132 -3.0079 -2.9406 -2.9397 -1.4756 -1.4745 -1.2060 -1.2053 -0.7221 -0.7197 0.2646 0.2670 0.9593 0.9627 1.1832 1.1851 4.9489 4.9491 8.3769 8.3771 8.9876 8.9877 11.1162 11.1180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815 0.1508 ( 12213 PWs) bands (ev): -41.7222 -41.7222 -21.7262 -21.7262 -20.2169 -20.2169 -19.5835 -19.5835 -19.0220 -19.0219 -17.1680 -17.1680 -10.3538 -10.3536 -7.8115 -7.8113 -7.4396 -7.4390 -5.5517 -5.5505 -4.9536 -4.9520 -4.7798 -4.7760 -3.7032 -3.7010 -3.4172 -3.4157 -2.9896 -2.9862 -2.8256 -2.8231 -1.4724 -1.4709 -1.1943 -1.1924 -0.7373 -0.7339 0.2813 0.2827 0.9628 0.9657 1.1369 1.1391 5.0217 5.0219 8.2804 8.2808 9.3090 9.3095 10.3953 10.3955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.2750 ( 12192 PWs) bands (ev): -41.7222 -41.7222 -21.7265 -21.7264 -20.2025 -20.2025 -19.6014 -19.6014 -19.0271 -19.0271 -17.1575 -17.1574 -10.3466 -10.3464 -7.8930 -7.8925 -7.3214 -7.3208 -5.5484 -5.5480 -5.0267 -5.0225 -4.8231 -4.8170 -3.6898 -3.6879 -3.4766 -3.4726 -2.9812 -2.9775 -2.7368 -2.7334 -1.5139 -1.5101 -1.1012 -1.1000 -0.7607 -0.7574 0.2961 0.2969 0.9775 0.9818 1.0982 1.1026 5.0456 5.0457 8.1929 8.1934 9.5482 9.5486 9.9192 9.9199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1815-0.1331 ( 12177 PWs) bands (ev): -41.7222 -41.7222 -21.7266 -21.7266 -20.2145 -20.2145 -19.5852 -19.5852 -19.0218 -19.0218 -17.1694 -17.1693 -10.3534 -10.3532 -7.8395 -7.8390 -7.3798 -7.3794 -5.5717 -5.5709 -4.9783 -4.9742 -4.7926 -4.7868 -3.7233 -3.7212 -3.4087 -3.4060 -2.9800 -2.9765 -2.8125 -2.8095 -1.5213 -1.5180 -1.1221 -1.1218 -0.7357 -0.7334 0.2785 0.2803 0.9796 0.9832 1.1437 1.1470 4.9705 4.9707 8.2621 8.2626 9.1043 9.1047 10.6048 10.6060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0673-0.0258 ( 12192 PWs) bands (ev): -41.7213 -41.7213 -21.6903 -21.6903 -20.2152 -20.2152 -19.5232 -19.5231 -19.0065 -19.0065 -17.1810 -17.1810 -10.4072 -10.4071 -7.6517 -7.6514 -7.5497 -7.5495 -5.5075 -5.5066 -5.1761 -5.1752 -4.7536 -4.7531 -3.7020 -3.7000 -3.4320 -3.4304 -3.3080 -3.3078 -2.9655 -2.9644 -1.6856 -1.6854 -1.2554 -1.2544 -0.7035 -0.7024 0.1470 0.1479 0.9467 0.9479 1.1580 1.1584 5.0281 5.0282 8.5167 8.5168 9.8529 9.8533 11.2287 11.2298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0673 0.1162 ( 12199 PWs) bands (ev): -41.7213 -41.7213 -21.6904 -21.6904 -20.2042 -20.2042 -19.5380 -19.5379 -19.0110 -19.0110 -17.1704 -17.1704 -10.4014 -10.4014 -7.7733 -7.7730 -7.4195 -7.4188 -5.5227 -5.5215 -5.1558 -5.1550 -4.7970 -4.7962 -3.6932 -3.6914 -3.4972 -3.4952 -3.3169 -3.3146 -2.8995 -2.8972 -1.6299 -1.6281 -1.2820 -1.2796 -0.7223 -0.7205 0.1654 0.1662 0.9516 0.9556 1.1198 1.1228 5.1121 5.1122 8.3692 8.3694 10.0807 10.0811 11.1778 11.1783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0673-0.3097 ( 12199 PWs) bands (ev): -41.7213 -41.7213 -21.6907 -21.6907 -20.1900 -20.1899 -19.5562 -19.5562 -19.0162 -19.0162 -17.1588 -17.1588 -10.3950 -10.3949 -7.8593 -7.8590 -7.3040 -7.3034 -5.5282 -5.5276 -5.1411 -5.1404 -4.9147 -4.9132 -3.6991 -3.6984 -3.4708 -3.4664 -3.3123 -3.3093 -2.8750 -2.8733 -1.6012 -1.6000 -1.2632 -1.2628 -0.7547 -0.7533 0.1869 0.1876 0.9554 0.9585 1.0996 1.1020 5.1693 5.1694 8.2296 8.2297 10.2724 10.2730 10.8653 10.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0673-0.1677 ( 12180 PWs) bands (ev): -41.7213 -41.7213 -21.6906 -21.6906 -20.2015 -20.2015 -19.5406 -19.5406 -19.0120 -19.0120 -17.1693 -17.1693 -10.4008 -10.4007 -7.8041 -7.8037 -7.3678 -7.3674 -5.5261 -5.5255 -5.1634 -5.1626 -4.8556 -4.8543 -3.6556 -3.6519 -3.4723 -3.4699 -3.3176 -3.3173 -2.9136 -2.9106 -1.6596 -1.6570 -1.2471 -1.2462 -0.7257 -0.7241 0.1657 0.1665 0.9536 0.9538 1.1366 1.1373 5.0804 5.0805 8.3629 8.3633 10.0069 10.0075 11.0329 11.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0692-0.0518 ( 12175 PWs) bands (ev): -41.7213 -41.7213 -21.7108 -21.7108 -20.2047 -20.2046 -19.4445 -19.4444 -19.0308 -19.0308 -17.2282 -17.2282 -10.6352 -10.6351 -7.6253 -7.6253 -7.1525 -7.1520 -5.4749 -5.4733 -5.2714 -5.2702 -4.7823 -4.7819 -3.7553 -3.7525 -3.3531 -3.3516 -3.1802 -3.1766 -3.0026 -2.9977 -1.6859 -1.6845 -1.2695 -1.2679 -0.6482 -0.6459 0.1490 0.1492 0.7124 0.7156 1.0040 1.0052 4.8706 4.8707 8.5999 8.6003 9.9720 9.9733 11.3293 11.3304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0692 0.0901 ( 12167 PWs) bands (ev): -41.7213 -41.7213 -21.7105 -21.7105 -20.1993 -20.1993 -19.4543 -19.4542 -19.0321 -19.0321 -17.2213 -17.2212 -10.6328 -10.6327 -7.6382 -7.6380 -7.1423 -7.1413 -5.4923 -5.4900 -5.2520 -5.2511 -4.7043 -4.7035 -3.9023 -3.8998 -3.4422 -3.4417 -3.1493 -3.1481 -2.9035 -2.9016 -1.6610 -1.6586 -1.2470 -1.2450 -0.6843 -0.6830 0.1692 0.1696 0.7049 0.7096 0.9904 0.9932 4.9656 4.9657 8.4337 8.4340 10.1426 10.1433 11.3547 11.3551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0692-0.3357 ( 12187 PWs) bands (ev): -41.7213 -41.7213 -21.7104 -21.7103 -20.1893 -20.1893 -19.4687 -19.4687 -19.0370 -19.0370 -17.2100 -17.2100 -10.6286 -10.6286 -7.6793 -7.6789 -7.0775 -7.0763 -5.5018 -5.5003 -5.2411 -5.2404 -4.8144 -4.8136 -3.8292 -3.8269 -3.4777 -3.4763 -3.1736 -3.1730 -2.8522 -2.8502 -1.6109 -1.6104 -1.2560 -1.2555 -0.7254 -0.7233 0.1728 0.1745 0.6838 0.6893 1.0193 1.0232 5.0217 5.0219 8.3087 8.3094 10.2741 10.2744 11.1775 11.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0692-0.1938 ( 12188 PWs) bands (ev): -41.7213 -41.7213 -21.7106 -21.7106 -20.1949 -20.1949 -19.4584 -19.4584 -19.0360 -19.0360 -17.2169 -17.2169 -10.6311 -10.6310 -7.6675 -7.6672 -7.0864 -7.0855 -5.4827 -5.4818 -5.2624 -5.2616 -4.8801 -4.8794 -3.6627 -3.6600 -3.4548 -3.4531 -3.1946 -3.1934 -2.9235 -2.9195 -1.6401 -1.6390 -1.2842 -1.2831 -0.6790 -0.6758 0.1484 0.1499 0.6955 0.6998 1.0291 1.0317 4.9227 4.9228 8.4631 8.4637 10.1091 10.1102 11.1782 11.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2058-0.0779 ( 12162 PWs) bands (ev): -41.7213 -41.7213 -21.7219 -21.7219 -20.1967 -20.1967 -19.3782 -19.3782 -19.0585 -19.0585 -17.2693 -17.2693 -10.7861 -10.7860 -7.6225 -7.6224 -6.8243 -6.8239 -5.4942 -5.4931 -5.3709 -5.3697 -4.8127 -4.8125 -3.7560 -3.7550 -3.3736 -3.3719 -3.0037 -3.0024 -2.9270 -2.9240 -1.6905 -1.6897 -1.2946 -1.2938 -0.6064 -0.6055 0.1660 0.1664 0.4713 0.4730 0.9348 0.9352 4.6907 4.6908 8.6598 8.6601 10.3545 10.3555 11.2852 11.2858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2058 0.0640 ( 12185 PWs) bands (ev): -41.7213 -41.7213 -21.7217 -21.7217 -20.1923 -20.1923 -19.3865 -19.3865 -19.0594 -19.0594 -17.2635 -17.2635 -10.7850 -10.7850 -7.6239 -7.6237 -6.8221 -6.8217 -5.4759 -5.4748 -5.3796 -5.3785 -4.7316 -4.7300 -3.9385 -3.9371 -3.4194 -3.4171 -2.9654 -2.9595 -2.8697 -2.8658 -1.6940 -1.6929 -1.2347 -1.2331 -0.6559 -0.6554 0.1855 0.1871 0.4442 0.4458 0.9654 0.9661 4.7788 4.7790 8.4948 8.4953 10.4428 10.4440 11.3837 11.3848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2058-0.3618 ( 12176 PWs) bands (ev): -41.7213 -41.7213 -21.7213 -21.7213 -20.1871 -20.1871 -19.3964 -19.3963 -19.0618 -19.0618 -17.2556 -17.2556 -10.7814 -10.7813 -7.6268 -7.6267 -6.8199 -6.8194 -5.4732 -5.4728 -5.3907 -5.3901 -4.6798 -4.6795 -4.0557 -4.0548 -3.4015 -3.3998 -2.9749 -2.9738 -2.8211 -2.8202 -1.6652 -1.6648 -1.2082 -1.2072 -0.7056 -0.7043 0.1897 0.1917 0.4163 0.4174 0.9962 0.9973 4.8423 4.8424 8.3748 8.3752 10.5469 10.5475 11.1819 11.1827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2058-0.2199 ( 12175 PWs) bands (ev): -41.7213 -41.7213 -21.7214 -21.7214 -20.1916 -20.1916 -19.3877 -19.3877 -19.0611 -19.0611 -17.2613 -17.2613 -10.7826 -10.7825 -7.6243 -7.6242 -6.8227 -6.8222 -5.4775 -5.4758 -5.3984 -5.3973 -4.7822 -4.7806 -3.8656 -3.8643 -3.3464 -3.3461 -3.0255 -3.0211 -2.8710 -2.8656 -1.6603 -1.6591 -1.2708 -1.2688 -0.6504 -0.6478 0.1634 0.1668 0.4429 0.4447 0.9657 0.9678 4.7505 4.7508 8.5340 8.5345 10.4714 10.4718 11.1865 11.1878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3405 0.0264 ( 12156 PWs) bands (ev): -41.7213 -41.7213 -21.7089 -21.7089 -20.2009 -20.2009 -19.4321 -19.4321 -19.0380 -19.0379 -17.2452 -17.2452 -10.6919 -10.6918 -7.6252 -7.6251 -7.0142 -7.0137 -5.5019 -5.4995 -5.4071 -5.4050 -4.7926 -4.7918 -3.7926 -3.7897 -3.3020 -3.3005 -2.9954 -2.9945 -2.9295 -2.9286 -1.6921 -1.6913 -1.2978 -1.2975 -0.6403 -0.6383 0.1830 0.1849 0.6146 0.6178 0.9842 0.9854 4.7337 4.7338 8.6246 8.6247 10.5125 10.5141 10.9371 10.9379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3405 0.1683 ( 12161 PWs) bands (ev): -41.7213 -41.7213 -21.7092 -21.7092 -20.1922 -20.1922 -19.4428 -19.4428 -19.0433 -19.0433 -17.2362 -17.2362 -10.6895 -10.6894 -7.6523 -7.6520 -6.9663 -6.9657 -5.4811 -5.4798 -5.4079 -5.4072 -4.8507 -4.8491 -3.7467 -3.7441 -3.4807 -3.4789 -2.9799 -2.9743 -2.8337 -2.8292 -1.6752 -1.6745 -1.2726 -1.2708 -0.6759 -0.6727 0.1972 0.1983 0.5944 0.5985 1.0122 1.0150 4.8091 4.8093 8.4711 8.4714 10.7830 10.7846 10.8679 10.8685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3405-0.2575 ( 12167 PWs) bands (ev): -41.7213 -41.7213 -21.7089 -21.7089 -20.1866 -20.1866 -19.4521 -19.4520 -19.0452 -19.0451 -17.2298 -17.2298 -10.6851 -10.6850 -7.6578 -7.6574 -6.9646 -6.9637 -5.4958 -5.4944 -5.4051 -5.4044 -4.7698 -4.7680 -3.9461 -3.9434 -3.4315 -3.4288 -2.9763 -2.9721 -2.7830 -2.7803 -1.6792 -1.6769 -1.1934 -1.1931 -0.7255 -0.7236 0.2143 0.2145 0.5732 0.5774 1.0103 1.0131 4.8766 4.8767 8.3481 8.3483 10.6730 10.6736 11.0735 11.0748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3405-0.1156 ( 12174 PWs) bands (ev): -41.7213 -41.7213 -21.7087 -21.7087 -20.1956 -20.1956 -19.4410 -19.4410 -19.0401 -19.0400 -17.2388 -17.2388 -10.6876 -10.6875 -7.6291 -7.6289 -7.0137 -7.0129 -5.5058 -5.5029 -5.4184 -5.4171 -4.7042 -4.7033 -3.9562 -3.9538 -3.3254 -3.3239 -2.9787 -2.9779 -2.8609 -2.8580 -1.6984 -1.6957 -1.2239 -1.2219 -0.6828 -0.6818 0.1950 0.1981 0.6004 0.6035 0.9771 0.9791 4.7976 4.7978 8.4959 8.4960 10.4958 10.4969 11.0290 11.0298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2039 0.0003 ( 12171 PWs) bands (ev): -41.7213 -41.7213 -21.6892 -21.6892 -20.2127 -20.2127 -19.5174 -19.5174 -19.0096 -19.0095 -17.1912 -17.1912 -10.4522 -10.4521 -7.6377 -7.6376 -7.4723 -7.4719 -5.5077 -5.5057 -5.2977 -5.2964 -4.7580 -4.7572 -3.7575 -3.7552 -3.3121 -3.3108 -3.1752 -3.1703 -2.9797 -2.9773 -1.6914 -1.6901 -1.2727 -1.2724 -0.7042 -0.7021 0.1728 0.1742 0.9041 0.9073 1.1265 1.1279 4.9464 4.9465 8.5352 8.5353 10.0382 10.0390 11.2333 11.2352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2039 0.1422 ( 12179 PWs) bands (ev): -41.7213 -41.7213 -21.6895 -21.6895 -20.1994 -20.1994 -19.5333 -19.5333 -19.0161 -19.0161 -17.1793 -17.1793 -10.4466 -10.4465 -7.7585 -7.7583 -7.3304 -7.3300 -5.5091 -5.5081 -5.2817 -5.2812 -4.8672 -4.8657 -3.6284 -3.6279 -3.4693 -3.4675 -3.1826 -3.1794 -2.8994 -2.8967 -1.6426 -1.6421 -1.2975 -1.2957 -0.7152 -0.7119 0.1867 0.1870 0.9046 0.9086 1.1105 1.1135 5.0172 5.0173 8.3955 8.3958 10.3223 10.3234 11.0464 11.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2039-0.2836 ( 12180 PWs) bands (ev): -41.7213 -41.7213 -21.6898 -21.6898 -20.1883 -20.1883 -19.5475 -19.5475 -19.0200 -19.0200 -17.1706 -17.1706 -10.4405 -10.4404 -7.8099 -7.8095 -7.2629 -7.2624 -5.5274 -5.5263 -5.2656 -5.2644 -4.8946 -4.8921 -3.7295 -3.7275 -3.4664 -3.4632 -3.1681 -3.1651 -2.8401 -2.8375 -1.6447 -1.6419 -1.2260 -1.2255 -0.7528 -0.7505 0.2097 0.2099 0.9099 0.9176 1.0695 1.0764 5.0823 5.0826 8.2553 8.2556 10.4820 10.4828 10.8447 10.8454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2039-0.1417 ( 12151 PWs) bands (ev): -41.7213 -41.7213 -21.6894 -21.6894 -20.2022 -20.2022 -19.5309 -19.5309 -19.0137 -19.0137 -17.1823 -17.1823 -10.4461 -10.4460 -7.7331 -7.7326 -7.3609 -7.3603 -5.5401 -5.5381 -5.2787 -5.2779 -4.7689 -4.7674 -3.8018 -3.7992 -3.4191 -3.4175 -3.1475 -3.1455 -2.8802 -2.8772 -1.6910 -1.6873 -1.2178 -1.2163 -0.7316 -0.7307 0.1937 0.1948 0.9201 0.9261 1.0781 1.0830 5.0075 5.0076 8.3830 8.3831 10.1419 10.1424 11.1452 11.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1053 ev ! total energy = -205.37631444 Ry Harris-Foulkes estimate = -205.37631445 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.62801659 Ry hartree contribution = 79.41153947 Ry xc contribution = -52.90636952 Ry ewald contribution = -108.25346781 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiH3C2O5.save init_run : 13.82s CPU 7.22s WALL ( 1 calls) electrons : 500.04s CPU 266.20s WALL ( 1 calls) Called by init_run: wfcinit : 12.79s CPU 6.60s WALL ( 1 calls) potinit : 0.44s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 437.12s CPU 233.15s WALL ( 15 calls) sum_band : 61.63s CPU 32.31s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.10s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.09s WALL ( 16 calls) newd : 0.63s CPU 0.32s WALL ( 16 calls) mix_rho : 0.20s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.24s CPU 1.10s WALL ( 2201 calls) cegterg : 425.50s CPU 227.24s WALL ( 1065 calls) Called by sum_band: sum_band:bec : 2.50s CPU 1.28s WALL ( 1065 calls) addusdens : 0.50s CPU 0.29s WALL ( 15 calls) Called by *egterg: h_psi : 289.96s CPU 155.92s WALL ( 4006 calls) s_psi : 13.68s CPU 7.00s WALL ( 4006 calls) g_psi : 0.72s CPU 0.43s WALL ( 2870 calls) cdiaghg : 67.11s CPU 35.77s WALL ( 3935 calls) cegterg:over : 22.45s CPU 11.58s WALL ( 2870 calls) cegterg:upda : 18.53s CPU 9.53s WALL ( 2870 calls) cegterg:last : 5.25s CPU 2.97s WALL ( 1065 calls) cdiaghg:chol : 3.92s CPU 2.05s WALL ( 3935 calls) cdiaghg:inve : 2.06s CPU 1.17s WALL ( 3935 calls) cdiaghg:para : 3.52s CPU 1.97s WALL ( 7870 calls) Called by h_psi: h_psi:vloc : 256.37s CPU 138.34s WALL ( 4006 calls) h_psi:vnl : 32.24s CPU 16.81s WALL ( 4006 calls) add_vuspsi : 15.58s CPU 8.04s WALL ( 4006 calls) General routines calbec : 22.39s CPU 11.75s WALL ( 5071 calls) fft : 0.32s CPU 0.17s WALL ( 300 calls) fftw : 284.41s CPU 153.06s WALL ( 737592 calls) Parallel routines fft_scatter : 123.50s CPU 65.71s WALL ( 737892 calls) PWSCF : 8m41.75s CPU 4m44.55s WALL This run was terminated on: 4:10:10 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=