Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:59:28 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 59 16 3955 3955 564 Max 60 60 17 3960 3960 568 Sum 4283 4283 1169 284939 284939 40761 bravais-lattice index = 14 lattice parameter (alat) = 12.8599 a.u. unit-cell volume = 2018.0297 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 12.859861 celldm(2)= 1.000000 celldm(3)= 1.204530 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.615965 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.615965 0.787773 0.000000 ) a(3) = ( 0.000000 0.000000 1.204530 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.781907 -0.000000 ) b(2) = ( 0.000000 1.269401 -0.000000 ) b(3) = ( 0.000000 0.000000 0.830200 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6022648 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2767332), wk = 0.0266667 k( 3) = ( 0.0000000 0.2538802 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2538802 0.2767332), wk = 0.0533333 k( 5) = ( 0.0000000 0.5077603 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.5077603 0.2767332), wk = 0.0533333 k( 7) = ( 0.2000000 0.1563814 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.1563814 0.2767332), wk = 0.0533333 k( 9) = ( 0.2000000 0.4102616 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.4102616 0.2767332), wk = 0.0533333 k( 11) = ( 0.2000000 0.6641417 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.6641417 0.2767332), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3513789 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3513789 0.2767332), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0974988 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0974988 0.2767332), wk = 0.0533333 k( 17) = ( 0.4000000 0.3127628 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.3127628 0.2767332), wk = 0.0533333 k( 19) = ( 0.4000000 0.5666430 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.5666430 0.2767332), wk = 0.0533333 k( 21) = ( 0.4000000 0.8205231 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.8205231 0.2767332), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1949975 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1949975 0.2767332), wk = 0.0533333 k( 25) = ( 0.4000000 0.0588826 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.0588826 0.2767332), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 284939 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 1006, 120) NL pseudopotentials 3.19 Mb ( 503, 416) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3960) G-vector shells 0.01 Mb ( 1964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.37 Mb ( 1006, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.52 Mb ( 416, 2, 120) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.83756, renormalised to 100.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 16.3 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 64.7 secs total energy = -486.22961664 Ry Harris-Foulkes estimate = -489.76840497 Ry estimated scf accuracy < 4.54414788 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 5.1 total cpu time spent up to now is 126.9 secs total energy = -487.04435595 Ry Harris-Foulkes estimate = -490.16395721 Ry estimated scf accuracy < 6.87073507 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 6.3 total cpu time spent up to now is 176.8 secs total energy = -487.89111313 Ry Harris-Foulkes estimate = -488.01491970 Ry estimated scf accuracy < 0.25535150 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 4.7 total cpu time spent up to now is 251.6 secs total energy = -488.50072893 Ry Harris-Foulkes estimate = -488.61316364 Ry estimated scf accuracy < 0.55977016 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 290.0 secs total energy = -488.38764302 Ry Harris-Foulkes estimate = -488.50995318 Ry estimated scf accuracy < 0.32617902 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 343.0 secs total energy = -488.45962410 Ry Harris-Foulkes estimate = -488.46281883 Ry estimated scf accuracy < 0.01162272 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 8.0 total cpu time spent up to now is 401.2 secs total energy = -488.45913069 Ry Harris-Foulkes estimate = -488.46070246 Ry estimated scf accuracy < 0.00294570 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 5.6 total cpu time spent up to now is 469.6 secs total energy = -488.46063903 Ry Harris-Foulkes estimate = -488.46181909 Ry estimated scf accuracy < 0.00382715 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 506.5 secs total energy = -488.46018730 Ry Harris-Foulkes estimate = -488.46079878 Ry estimated scf accuracy < 0.00130939 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 562.7 secs total energy = -488.46086471 Ry Harris-Foulkes estimate = -488.46119560 Ry estimated scf accuracy < 0.00099281 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 601.2 secs total energy = -488.46075803 Ry Harris-Foulkes estimate = -488.46091141 Ry estimated scf accuracy < 0.00030099 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 659.7 secs total energy = -488.46096062 Ry Harris-Foulkes estimate = -488.46106352 Ry estimated scf accuracy < 0.00037937 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 697.4 secs total energy = -488.46090199 Ry Harris-Foulkes estimate = -488.46097145 Ry estimated scf accuracy < 0.00015635 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 total cpu time spent up to now is 751.6 secs total energy = -488.46097563 Ry Harris-Foulkes estimate = -488.46099434 Ry estimated scf accuracy < 0.00006765 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 788.2 secs total energy = -488.46097066 Ry Harris-Foulkes estimate = -488.46097773 Ry estimated scf accuracy < 0.00002726 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.5 total cpu time spent up to now is 836.4 secs total energy = -488.46097930 Ry Harris-Foulkes estimate = -488.46097957 Ry estimated scf accuracy < 0.00000065 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 4.0 total cpu time spent up to now is 890.5 secs total energy = -488.46097965 Ry Harris-Foulkes estimate = -488.46097964 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.3 total cpu time spent up to now is 922.4 secs total energy = -488.46097961 Ry Harris-Foulkes estimate = -488.46097966 Ry estimated scf accuracy < 0.00000026 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.5 total cpu time spent up to now is 957.8 secs total energy = -488.46097961 Ry Harris-Foulkes estimate = -488.46097963 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 995.5 secs total energy = -488.46097960 Ry Harris-Foulkes estimate = -488.46097961 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.2 total cpu time spent up to now is 1033.9 secs total energy = -488.46097957 Ry Harris-Foulkes estimate = -488.46097960 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1082.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35597 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.4223 -14.4223 -14.1665 -14.1665 -13.6492 -13.6492 -13.5602 -13.5602 -13.5361 -13.5361 -13.4379 -13.4379 -11.9549 -11.9549 -11.9368 -11.9368 -11.8061 -11.8061 -11.7992 -11.7992 -11.7787 -11.7787 -11.7743 -11.7743 -2.9751 -2.9751 -2.8459 -2.8459 -2.7985 -2.7985 -2.5712 -2.5712 -2.3991 -2.3991 -2.1779 -2.1779 -1.7076 -1.7076 -1.5667 -1.5667 -1.2464 -1.2464 -1.2158 -1.2158 -1.0286 -1.0286 -0.8567 -0.8567 -0.7596 -0.7596 -0.7440 -0.7440 0.7592 0.7592 0.8445 0.8445 0.9173 0.9173 0.9488 0.9488 1.0384 1.0384 1.0708 1.0708 2.9047 2.9047 2.9230 2.9230 3.3050 3.3050 3.4925 3.4925 3.5183 3.5183 3.5525 3.5525 3.7305 3.7305 3.7434 3.7434 3.8329 3.8329 3.9250 3.9250 4.2663 4.2663 4.3642 4.3642 4.4624 4.4624 4.4691 4.4691 4.4896 4.4896 4.6191 4.6191 8.9258 8.9258 10.3079 10.3079 10.3855 10.3855 10.6703 10.6703 10.9827 10.9827 11.1664 11.1664 11.4778 11.4778 11.5806 11.5806 11.7090 11.7091 11.9494 11.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2767 ( 35614 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.3644 -14.3644 -14.2370 -14.2370 -13.6234 -13.6234 -13.5581 -13.5581 -13.5276 -13.5276 -13.4760 -13.4760 -11.9491 -11.9491 -11.9409 -11.9409 -11.8031 -11.8031 -11.7987 -11.7987 -11.7704 -11.7704 -11.7668 -11.7668 -2.9769 -2.9769 -2.8985 -2.8985 -2.8006 -2.8006 -2.6865 -2.6865 -2.2792 -2.2792 -2.1751 -2.1751 -1.6779 -1.6779 -1.6020 -1.6020 -1.3632 -1.3632 -1.2962 -1.2962 -0.8575 -0.8575 -0.8422 -0.8422 -0.7498 -0.7498 -0.6874 -0.6874 0.7864 0.7864 0.8343 0.8343 0.9343 0.9343 0.9799 0.9799 1.0686 1.0686 1.0967 1.0967 2.9453 2.9453 2.9890 2.9890 3.3526 3.3526 3.4355 3.4355 3.4608 3.4608 3.5882 3.5882 3.6538 3.6538 3.7152 3.7152 3.7543 3.7543 3.8090 3.8090 4.2891 4.2891 4.3398 4.3398 4.4249 4.4249 4.4539 4.4539 4.5426 4.5426 4.5804 4.5804 9.3902 9.3902 10.0917 10.0917 10.7156 10.7156 10.9299 10.9299 11.0431 11.0431 11.0634 11.0634 11.4165 11.4165 11.4558 11.4558 11.5508 11.5508 11.7044 11.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539-0.0000 ( 35633 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.3680 -14.3679 -14.1471 -14.1469 -13.6603 -13.6602 -13.5989 -13.5988 -13.5475 -13.5475 -13.4638 -13.4638 -11.9560 -11.9514 -11.9388 -11.9364 -11.8218 -11.8174 -11.8055 -11.8003 -11.7852 -11.7806 -11.7741 -11.7681 -2.9866 -2.9729 -2.8481 -2.8308 -2.7644 -2.7238 -2.6108 -2.5061 -2.4448 -2.3414 -2.2288 -2.1817 -1.6687 -1.5989 -1.4864 -1.4641 -1.2678 -1.2251 -1.1422 -1.1241 -1.0599 -1.0176 -0.8432 -0.7830 -0.7619 -0.7382 -0.6506 -0.6270 0.6386 0.7027 0.7609 0.7794 0.8588 0.8779 0.9423 0.9703 1.0353 1.0457 1.0641 1.0915 2.8938 2.9090 2.9123 2.9374 3.2406 3.2691 3.4002 3.4277 3.5232 3.5381 3.5516 3.5880 3.6129 3.6173 3.6572 3.6680 3.8225 3.8482 3.8677 3.8752 4.1698 4.1774 4.3072 4.3088 4.4083 4.4103 4.4272 4.4287 4.4421 4.4523 4.5647 4.5779 9.3309 9.3324 10.2235 10.2290 10.6274 10.6386 10.8154 10.8268 10.9057 10.9147 11.3283 11.3364 11.3695 11.3938 11.4617 11.4744 11.5351 11.5417 11.7134 11.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2539 0.2767 ( 35623 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.3152 -14.3151 -14.2039 -14.2037 -13.6451 -13.6450 -13.6006 -13.6006 -13.5364 -13.5363 -13.4997 -13.4997 -11.9512 -11.9490 -11.9423 -11.9408 -11.8194 -11.8147 -11.8063 -11.8017 -11.7736 -11.7704 -11.7625 -11.7593 -2.9955 -2.9600 -2.9303 -2.8982 -2.7513 -2.7260 -2.6912 -2.6261 -2.3005 -2.2675 -2.2084 -2.1845 -1.6434 -1.5667 -1.5337 -1.4527 -1.3291 -1.3064 -1.2350 -1.1832 -0.9461 -0.9010 -0.8148 -0.7825 -0.7619 -0.7266 -0.6366 -0.6145 0.6664 0.6948 0.7600 0.7790 0.8799 0.8947 0.9783 1.0033 1.0771 1.0967 1.1128 1.1329 2.9588 2.9631 2.9880 2.9975 3.2546 3.2817 3.3456 3.3573 3.4563 3.4745 3.4994 3.5302 3.6136 3.6335 3.6549 3.6577 3.7585 3.7657 3.7957 3.8001 4.2297 4.2360 4.2978 4.3027 4.3553 4.3581 4.4019 4.4109 4.4887 4.4967 4.5125 4.5222 9.6938 9.6985 10.1764 10.1821 10.7178 10.7217 10.9072 10.9094 11.0449 11.0519 11.0912 11.1072 11.2252 11.2337 11.4320 11.4435 11.5848 11.5954 11.7231 11.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5078-0.0000 ( 35619 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2412 -14.2410 -14.1414 -14.1411 -13.6772 -13.6772 -13.6364 -13.6363 -13.5822 -13.5821 -13.5322 -13.5322 -11.9488 -11.9461 -11.9360 -11.9334 -11.8343 -11.8280 -11.8204 -11.8171 -11.7855 -11.7830 -11.7797 -11.7725 -2.9931 -2.9649 -2.8946 -2.8489 -2.6345 -2.6246 -2.5623 -2.5269 -2.3699 -2.2984 -2.2747 -2.2150 -1.5627 -1.5073 -1.4381 -1.3610 -1.1904 -1.1609 -1.0831 -1.0615 -0.9753 -0.9181 -0.7712 -0.7472 -0.6923 -0.6634 -0.6007 -0.5846 0.6138 0.6526 0.6761 0.7235 0.8406 0.8575 0.9074 0.9174 0.9585 0.9754 1.0771 1.0936 2.8839 2.8955 2.9558 2.9704 3.1732 3.1784 3.2215 3.2278 3.3222 3.3505 3.4540 3.4745 3.6167 3.6260 3.6563 3.6725 3.7928 3.8034 3.8379 3.8486 4.0127 4.0249 4.1461 4.1508 4.3573 4.3588 4.3746 4.3812 4.4339 4.4345 4.4789 4.4882 10.0781 10.0811 10.3500 10.3564 10.5682 10.5746 10.8935 10.9035 11.1139 11.1153 11.1684 11.1729 11.2698 11.2912 11.3867 11.3936 11.5834 11.5929 11.6852 11.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5078 0.2767 ( 35635 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2077 -14.2076 -14.1555 -14.1553 -13.6734 -13.6734 -13.6528 -13.6528 -13.5801 -13.5801 -13.5585 -13.5584 -11.9502 -11.9461 -11.9422 -11.9376 -11.8282 -11.8226 -11.8156 -11.8142 -11.7747 -11.7709 -11.7694 -11.7635 -3.0048 -2.9759 -2.9612 -2.9298 -2.6545 -2.6187 -2.5993 -2.5680 -2.2915 -2.2534 -2.2424 -2.2148 -1.5156 -1.4570 -1.3944 -1.3453 -1.2022 -1.1806 -1.1482 -1.1042 -0.9218 -0.9012 -0.8082 -0.7644 -0.7220 -0.6912 -0.6245 -0.6138 0.6262 0.6474 0.6746 0.6905 0.8647 0.8804 0.9232 0.9512 1.0694 1.0876 1.1100 1.1313 2.9447 2.9551 3.0016 3.0132 3.2029 3.2111 3.2462 3.2576 3.3013 3.3138 3.4024 3.4192 3.6009 3.6117 3.6520 3.6660 3.7021 3.7166 3.7686 3.7732 4.1016 4.1079 4.1732 4.1748 4.2845 4.2900 4.3168 4.3220 4.4370 4.4433 4.4507 4.4570 10.2278 10.2301 10.3704 10.3763 10.7349 10.7443 10.8621 10.8734 10.9908 10.9968 11.0835 11.0910 11.2126 11.2310 11.3037 11.3179 11.6045 11.6132 11.8720 11.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1564-0.0000 ( 35633 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.3680 -14.3679 -14.1471 -14.1469 -13.6603 -13.6602 -13.5989 -13.5988 -13.5475 -13.5475 -13.4638 -13.4638 -11.9560 -11.9514 -11.9388 -11.9364 -11.8218 -11.8174 -11.8055 -11.8003 -11.7852 -11.7806 -11.7741 -11.7681 -2.9866 -2.9729 -2.8481 -2.8308 -2.7644 -2.7238 -2.6108 -2.5061 -2.4448 -2.3414 -2.2288 -2.1817 -1.6687 -1.5989 -1.4864 -1.4641 -1.2678 -1.2251 -1.1422 -1.1241 -1.0599 -1.0176 -0.8432 -0.7830 -0.7619 -0.7382 -0.6506 -0.6270 0.6386 0.7027 0.7609 0.7794 0.8588 0.8779 0.9423 0.9703 1.0353 1.0457 1.0641 1.0915 2.8938 2.9090 2.9123 2.9374 3.2406 3.2691 3.4002 3.4277 3.5232 3.5381 3.5516 3.5880 3.6129 3.6173 3.6572 3.6680 3.8225 3.8482 3.8677 3.8752 4.1698 4.1774 4.3072 4.3088 4.4083 4.4103 4.4272 4.4287 4.4421 4.4523 4.5647 4.5779 9.3309 9.3324 10.2235 10.2290 10.6274 10.6386 10.8154 10.8268 10.9057 10.9147 11.3283 11.3364 11.3695 11.3938 11.4617 11.4744 11.5351 11.5417 11.7134 11.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1564 0.2767 ( 35623 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.3152 -14.3151 -14.2039 -14.2037 -13.6451 -13.6450 -13.6006 -13.6006 -13.5364 -13.5363 -13.4997 -13.4997 -11.9512 -11.9490 -11.9423 -11.9408 -11.8194 -11.8147 -11.8063 -11.8017 -11.7736 -11.7704 -11.7625 -11.7593 -2.9955 -2.9600 -2.9303 -2.8982 -2.7513 -2.7260 -2.6912 -2.6261 -2.3005 -2.2675 -2.2084 -2.1845 -1.6434 -1.5667 -1.5337 -1.4527 -1.3291 -1.3064 -1.2350 -1.1832 -0.9461 -0.9010 -0.8148 -0.7825 -0.7619 -0.7266 -0.6366 -0.6145 0.6664 0.6948 0.7600 0.7790 0.8799 0.8947 0.9783 1.0033 1.0771 1.0967 1.1128 1.1329 2.9588 2.9631 2.9880 2.9975 3.2546 3.2817 3.3456 3.3573 3.4563 3.4745 3.4994 3.5302 3.6136 3.6335 3.6549 3.6577 3.7585 3.7657 3.7957 3.8001 4.2297 4.2360 4.2978 4.3027 4.3553 4.3581 4.4019 4.4109 4.4887 4.4967 4.5125 4.5222 9.6938 9.6985 10.1764 10.1821 10.7178 10.7217 10.9072 10.9094 11.0449 11.0519 11.0912 11.1072 11.2252 11.2337 11.4320 11.4435 11.5848 11.5953 11.7231 11.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4103-0.0000 ( 35632 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2698 -14.2696 -14.1315 -14.1312 -13.6588 -13.6587 -13.6476 -13.6475 -13.5710 -13.5710 -13.5195 -13.5194 -11.9584 -11.9553 -11.9314 -11.9311 -11.8402 -11.8320 -11.8118 -11.8110 -11.7982 -11.7851 -11.7778 -11.7777 -3.0111 -2.9961 -2.8792 -2.8218 -2.6405 -2.6013 -2.5726 -2.5619 -2.3431 -2.3423 -2.2697 -2.1983 -1.5831 -1.5130 -1.3989 -1.3945 -1.2417 -1.1657 -1.0784 -1.0303 -0.9589 -0.9350 -0.7525 -0.7320 -0.6788 -0.6363 -0.5804 -0.5735 0.5782 0.5908 0.6591 0.6960 0.8164 0.8777 0.9424 0.9668 0.9920 1.0086 1.0441 1.0679 2.8805 2.8859 2.9396 2.9433 3.1867 3.1878 3.2541 3.2605 3.3158 3.3440 3.4518 3.4662 3.6376 3.6606 3.6882 3.7046 3.7703 3.7835 3.8431 3.8462 3.9845 3.9926 4.1706 4.1813 4.3606 4.3617 4.3675 4.3734 4.4224 4.4281 4.4854 4.4925 9.8476 9.8496 10.3693 10.3749 10.9396 10.9450 10.9460 10.9610 11.0336 11.0438 11.3154 11.3170 11.4040 11.4127 11.4911 11.5007 11.5218 11.5251 11.7538 11.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4103 0.2767 ( 35633 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2299 -14.2298 -14.1584 -14.1582 -13.6588 -13.6587 -13.6444 -13.6444 -13.5715 -13.5715 -13.5522 -13.5522 -11.9550 -11.9538 -11.9405 -11.9401 -11.8309 -11.8243 -11.8132 -11.8118 -11.7815 -11.7726 -11.7701 -11.7679 -3.0122 -2.9962 -2.9479 -2.9192 -2.6428 -2.6379 -2.5917 -2.5915 -2.3147 -2.2790 -2.2113 -2.1968 -1.5467 -1.4933 -1.3825 -1.3624 -1.2024 -1.1871 -1.1439 -1.0519 -0.9189 -0.8924 -0.7739 -0.7737 -0.7030 -0.6822 -0.6133 -0.6123 0.6021 0.6099 0.6605 0.6685 0.8622 0.8665 0.9436 0.9641 1.0816 1.0968 1.1234 1.1260 2.9479 2.9555 3.0102 3.0178 3.2169 3.2194 3.2357 3.2429 3.3138 3.3205 3.3984 3.4055 3.6102 3.6340 3.6574 3.6598 3.7095 3.7131 3.7793 3.7843 4.0796 4.0841 4.1907 4.2000 4.2893 4.2934 4.3072 4.3100 4.4464 4.4501 4.4534 4.4562 10.0579 10.0582 10.2667 10.2687 10.7909 10.8042 10.9472 10.9559 11.1978 11.2009 11.2710 11.2777 11.3268 11.3335 11.5700 11.5784 11.5941 11.6030 11.8898 11.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6641-0.0000 ( 35616 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.1844 -14.1843 -14.1588 -14.1586 -13.7221 -13.7221 -13.6276 -13.6276 -13.5818 -13.5817 -13.5557 -13.5556 -11.9493 -11.9486 -11.9255 -11.9229 -11.8300 -11.8264 -11.8198 -11.8161 -11.7903 -11.7863 -11.7682 -11.7600 -3.0010 -2.9826 -2.8958 -2.8370 -2.6129 -2.6049 -2.5600 -2.4864 -2.3714 -2.3044 -2.2870 -2.2297 -1.5564 -1.4969 -1.4384 -1.3899 -1.1094 -1.0958 -1.0742 -1.0190 -0.9794 -0.9649 -0.8401 -0.7629 -0.7538 -0.7026 -0.5635 -0.5453 0.6355 0.6560 0.6734 0.7190 0.7960 0.8567 0.8863 0.9229 0.9253 0.9930 1.0390 1.1056 2.8840 2.8884 2.9831 2.9882 3.1762 3.1800 3.2258 3.2375 3.3185 3.3371 3.4258 3.4492 3.5823 3.6157 3.6681 3.7007 3.7956 3.8045 3.8079 3.8212 4.0508 4.0557 4.1394 4.1521 4.3353 4.3398 4.3767 4.3838 4.4468 4.4486 4.4683 4.4736 10.1927 10.1971 10.2404 10.2443 10.6847 10.6949 10.9076 10.9140 10.9373 10.9474 11.1970 11.2072 11.2708 11.2749 11.3454 11.3576 11.4994 11.5157 11.6440 11.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6641 0.2767 ( 35625 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.1662 -14.1661 -14.1528 -14.1527 -13.7018 -13.7017 -13.6549 -13.6548 -13.5935 -13.5935 -13.5804 -13.5803 -11.9456 -11.9444 -11.9312 -11.9294 -11.8241 -11.8217 -11.8169 -11.8133 -11.7727 -11.7718 -11.7630 -11.7561 -3.0307 -3.0165 -2.9627 -2.9316 -2.6046 -2.5817 -2.5315 -2.5172 -2.3437 -2.2990 -2.2451 -2.2252 -1.4834 -1.4412 -1.3732 -1.3375 -1.1889 -1.1739 -1.1273 -1.0902 -0.9633 -0.9308 -0.8578 -0.8347 -0.6974 -0.6766 -0.5908 -0.5822 0.6685 0.6780 0.6924 0.7096 0.8159 0.8437 0.8664 0.8777 1.0564 1.0896 1.1142 1.1321 2.9557 2.9587 3.0309 3.0362 3.1939 3.1975 3.2419 3.2515 3.2988 3.3147 3.4079 3.4258 3.5935 3.6087 3.6297 3.6448 3.7128 3.7222 3.7632 3.7750 4.0976 4.1005 4.1737 4.1846 4.2721 4.2751 4.3240 4.3303 4.4341 4.4397 4.4476 4.4551 10.2432 10.2513 10.2878 10.2943 10.7581 10.7663 10.8579 10.8689 11.0362 11.0437 11.0708 11.0782 11.3211 11.3458 11.4060 11.4187 11.5349 11.5411 11.7116 11.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3514 0.0000 ( 35581 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2941 -14.2940 -14.1373 -14.1371 -13.7238 -13.7237 -13.6519 -13.6518 -13.5407 -13.5407 -13.4863 -13.4862 -11.9442 -11.9417 -11.9328 -11.9310 -11.8149 -11.8130 -11.8052 -11.8033 -11.7765 -11.7716 -11.7547 -11.7475 -2.9876 -2.9208 -2.8848 -2.8549 -2.6880 -2.6530 -2.6050 -2.5033 -2.4578 -2.4014 -2.2252 -2.2029 -1.5983 -1.5592 -1.4309 -1.3949 -1.2888 -1.2386 -1.2090 -1.1270 -1.0458 -0.9759 -0.8805 -0.8418 -0.8209 -0.7459 -0.5847 -0.5615 0.6161 0.6545 0.7061 0.8001 0.8374 0.8659 0.9010 0.9607 0.9651 0.9720 1.0643 1.1522 2.9032 2.9125 2.9915 3.0116 3.2211 3.2386 3.3232 3.3572 3.4459 3.4542 3.5371 3.5778 3.5871 3.6075 3.6905 3.7008 3.8572 3.8611 3.8650 3.8737 4.1771 4.1868 4.2932 4.3070 4.3856 4.3888 4.4356 4.4393 4.4637 4.4669 4.5633 4.5758 9.8562 9.8586 10.1377 10.1400 10.4770 10.4793 10.5578 10.5625 10.8406 10.8601 11.0907 11.1077 11.2302 11.2377 11.3076 11.3223 11.4772 11.4960 11.7575 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3514 0.2767 ( 35615 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2511 -14.2510 -14.1703 -14.1702 -13.7096 -13.7095 -13.6682 -13.6682 -13.5381 -13.5381 -13.5147 -13.5147 -11.9397 -11.9378 -11.9312 -11.9293 -11.8138 -11.8122 -11.8050 -11.8027 -11.7624 -11.7561 -11.7512 -11.7437 -3.0228 -2.9781 -2.9320 -2.9153 -2.6977 -2.6642 -2.6254 -2.5646 -2.3457 -2.3047 -2.2441 -2.2126 -1.5776 -1.5346 -1.4178 -1.4001 -1.3579 -1.3267 -1.2101 -1.1603 -0.9899 -0.9578 -0.8548 -0.8290 -0.7532 -0.7250 -0.5950 -0.5781 0.6657 0.6818 0.7316 0.7645 0.8480 0.8702 0.9375 0.9447 1.0395 1.0720 1.1040 1.1514 2.9667 2.9716 3.0576 3.0775 3.2163 3.2376 3.2824 3.3003 3.3881 3.4016 3.5098 3.5330 3.6157 3.6221 3.6637 3.6682 3.7598 3.7774 3.7915 3.8022 4.2396 4.2493 4.2941 4.2994 4.3577 4.3648 4.4156 4.4270 4.4802 4.4895 4.5109 4.5226 10.0663 10.0727 10.1883 10.1954 10.5706 10.5769 10.7070 10.7146 10.8769 10.8959 10.9659 10.9679 11.1353 11.1614 11.3954 11.4063 11.5036 11.5095 11.7199 11.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975-0.0000 ( 35577 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.3783 -14.3782 -14.1540 -14.1540 -13.6716 -13.6715 -13.6457 -13.6456 -13.5104 -13.5104 -13.4481 -13.4481 -11.9466 -11.9415 -11.9367 -11.9359 -11.8062 -11.8053 -11.7969 -11.7968 -11.7716 -11.7712 -11.7612 -11.7573 -2.9623 -2.9486 -2.8621 -2.8338 -2.7767 -2.7442 -2.5741 -2.5590 -2.4503 -2.4350 -2.1907 -2.1895 -1.6561 -1.6255 -1.5390 -1.5234 -1.3462 -1.2446 -1.1617 -1.1195 -1.0997 -1.0627 -0.9374 -0.9209 -0.7908 -0.7125 -0.6758 -0.6558 0.7171 0.7357 0.7450 0.8272 0.8775 0.8939 0.9081 0.9278 1.0197 1.0266 1.0893 1.1483 2.9111 2.9295 2.9721 2.9849 3.2632 3.2666 3.4131 3.4190 3.4904 3.5094 3.5328 3.5376 3.7013 3.7523 3.7852 3.7874 3.8143 3.8166 3.9105 3.9111 4.2529 4.2627 4.3644 4.3659 4.4527 4.4530 4.4783 4.4831 4.5035 4.5053 4.6244 4.6275 9.2907 9.2923 10.2158 10.2250 10.2664 10.2668 10.6833 10.6895 10.9059 10.9071 10.9666 10.9781 11.2213 11.2248 11.5267 11.5424 11.5468 11.5717 11.7967 11.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975 0.2767 ( 35621 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.3249 -14.3248 -14.2118 -14.2118 -13.6668 -13.6667 -13.6341 -13.6341 -13.5071 -13.5071 -13.4794 -13.4793 -11.9418 -11.9382 -11.9355 -11.9346 -11.8032 -11.8023 -11.7980 -11.7974 -11.7607 -11.7605 -11.7559 -11.7528 -2.9807 -2.9554 -2.9046 -2.9024 -2.7720 -2.7488 -2.7202 -2.6435 -2.3389 -2.2776 -2.2174 -2.1805 -1.6568 -1.6026 -1.5951 -1.5496 -1.3994 -1.3185 -1.2817 -1.2207 -0.9139 -0.9078 -0.8547 -0.8427 -0.7799 -0.7307 -0.6598 -0.6587 0.7313 0.7630 0.7828 0.8184 0.8959 0.9267 0.9367 0.9770 1.0498 1.0578 1.0967 1.1444 2.9584 2.9710 3.0419 3.0420 3.3124 3.3142 3.3782 3.3800 3.4010 3.4042 3.5005 3.5236 3.6592 3.6658 3.7458 3.7535 3.7783 3.7808 3.8128 3.8164 4.2928 4.3038 4.3467 4.3527 4.4249 4.4255 4.4597 4.4631 4.5494 4.5503 4.5883 4.5915 9.6539 9.6549 10.0902 10.0920 10.6118 10.6125 10.7283 10.7300 10.9289 10.9372 11.1030 11.1041 11.1856 11.1900 11.3485 11.3622 11.4828 11.4857 11.7446 11.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3128-0.0000 ( 35619 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2412 -14.2410 -14.1414 -14.1411 -13.6772 -13.6772 -13.6364 -13.6363 -13.5822 -13.5821 -13.5322 -13.5322 -11.9488 -11.9461 -11.9360 -11.9334 -11.8343 -11.8280 -11.8204 -11.8171 -11.7855 -11.7830 -11.7797 -11.7725 -2.9931 -2.9649 -2.8946 -2.8489 -2.6345 -2.6246 -2.5623 -2.5269 -2.3699 -2.2984 -2.2747 -2.2150 -1.5627 -1.5073 -1.4381 -1.3610 -1.1904 -1.1609 -1.0831 -1.0615 -0.9753 -0.9181 -0.7712 -0.7472 -0.6923 -0.6634 -0.6007 -0.5846 0.6138 0.6526 0.6761 0.7235 0.8406 0.8575 0.9074 0.9174 0.9585 0.9754 1.0771 1.0936 2.8839 2.8955 2.9558 2.9704 3.1732 3.1784 3.2215 3.2278 3.3222 3.3505 3.4540 3.4745 3.6167 3.6260 3.6563 3.6725 3.7928 3.8034 3.8379 3.8486 4.0127 4.0249 4.1461 4.1508 4.3573 4.3588 4.3746 4.3812 4.4339 4.4345 4.4789 4.4882 10.0781 10.0811 10.3500 10.3564 10.5682 10.5746 10.8935 10.9035 11.1139 11.1153 11.1684 11.1729 11.2698 11.2912 11.3867 11.3936 11.5834 11.5929 11.6852 11.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3128 0.2767 ( 35635 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2077 -14.2076 -14.1555 -14.1553 -13.6734 -13.6734 -13.6528 -13.6528 -13.5801 -13.5801 -13.5585 -13.5584 -11.9502 -11.9461 -11.9422 -11.9376 -11.8282 -11.8226 -11.8156 -11.8142 -11.7747 -11.7709 -11.7694 -11.7635 -3.0048 -2.9759 -2.9612 -2.9298 -2.6545 -2.6187 -2.5993 -2.5680 -2.2915 -2.2534 -2.2424 -2.2148 -1.5156 -1.4570 -1.3944 -1.3453 -1.2022 -1.1806 -1.1482 -1.1042 -0.9218 -0.9012 -0.8082 -0.7644 -0.7220 -0.6912 -0.6245 -0.6138 0.6262 0.6474 0.6746 0.6905 0.8647 0.8804 0.9232 0.9512 1.0694 1.0876 1.1100 1.1313 2.9447 2.9551 3.0016 3.0132 3.2029 3.2111 3.2462 3.2576 3.3013 3.3138 3.4024 3.4192 3.6009 3.6117 3.6520 3.6660 3.7021 3.7166 3.7686 3.7732 4.1016 4.1079 4.1732 4.1748 4.2845 4.2900 4.3168 4.3220 4.4370 4.4433 4.4507 4.4570 10.2278 10.2301 10.3704 10.3763 10.7349 10.7443 10.8621 10.8734 10.9908 10.9968 11.0835 11.0910 11.2126 11.2310 11.3037 11.3179 11.6045 11.6132 11.8720 11.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5666-0.0000 ( 35616 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.1844 -14.1843 -14.1588 -14.1586 -13.7221 -13.7221 -13.6276 -13.6276 -13.5818 -13.5817 -13.5557 -13.5556 -11.9493 -11.9486 -11.9255 -11.9229 -11.8300 -11.8264 -11.8198 -11.8161 -11.7903 -11.7863 -11.7682 -11.7600 -3.0010 -2.9826 -2.8958 -2.8370 -2.6129 -2.6049 -2.5600 -2.4864 -2.3714 -2.3044 -2.2870 -2.2297 -1.5564 -1.4969 -1.4384 -1.3899 -1.1094 -1.0958 -1.0742 -1.0190 -0.9794 -0.9649 -0.8401 -0.7629 -0.7538 -0.7026 -0.5635 -0.5453 0.6355 0.6560 0.6734 0.7190 0.7960 0.8567 0.8863 0.9229 0.9253 0.9930 1.0390 1.1056 2.8840 2.8884 2.9831 2.9882 3.1762 3.1800 3.2258 3.2375 3.3185 3.3371 3.4258 3.4492 3.5823 3.6157 3.6681 3.7007 3.7956 3.8045 3.8079 3.8212 4.0508 4.0557 4.1394 4.1521 4.3353 4.3398 4.3767 4.3838 4.4468 4.4486 4.4683 4.4736 10.1927 10.1971 10.2404 10.2443 10.6847 10.6949 10.9076 10.9140 10.9373 10.9474 11.1970 11.2072 11.2708 11.2749 11.3454 11.3576 11.4994 11.5157 11.6440 11.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5666 0.2767 ( 35625 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.1662 -14.1661 -14.1528 -14.1527 -13.7018 -13.7017 -13.6549 -13.6548 -13.5935 -13.5935 -13.5804 -13.5803 -11.9456 -11.9444 -11.9312 -11.9294 -11.8241 -11.8217 -11.8169 -11.8133 -11.7727 -11.7718 -11.7630 -11.7561 -3.0307 -3.0165 -2.9627 -2.9316 -2.6046 -2.5817 -2.5315 -2.5172 -2.3437 -2.2990 -2.2451 -2.2252 -1.4834 -1.4412 -1.3732 -1.3375 -1.1889 -1.1739 -1.1273 -1.0902 -0.9633 -0.9308 -0.8578 -0.8347 -0.6974 -0.6766 -0.5908 -0.5822 0.6685 0.6780 0.6924 0.7096 0.8159 0.8437 0.8664 0.8777 1.0564 1.0896 1.1142 1.1321 2.9557 2.9587 3.0309 3.0362 3.1939 3.1975 3.2419 3.2515 3.2988 3.3147 3.4079 3.4258 3.5936 3.6087 3.6297 3.6448 3.7128 3.7222 3.7632 3.7750 4.0976 4.1005 4.1737 4.1846 4.2721 4.2751 4.3240 4.3303 4.4341 4.4397 4.4476 4.4551 10.2432 10.2513 10.2878 10.2943 10.7581 10.7663 10.8579 10.8689 11.0362 11.0437 11.0708 11.0782 11.3211 11.3458 11.4060 11.4187 11.5349 11.5411 11.7116 11.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8205-0.0000 ( 35624 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.2256 -14.2256 -14.1411 -14.1409 -13.8005 -13.8005 -13.6488 -13.6487 -13.5451 -13.5451 -13.5017 -13.5017 -11.9440 -11.9439 -11.9247 -11.9222 -11.8123 -11.8103 -11.8046 -11.8040 -11.7736 -11.7701 -11.7357 -11.7314 -2.9897 -2.9722 -2.8567 -2.7891 -2.6756 -2.6418 -2.5592 -2.5154 -2.4881 -2.4462 -2.2163 -2.2029 -1.5518 -1.5408 -1.4495 -1.4139 -1.2678 -1.2439 -1.1491 -1.1379 -0.9846 -0.9660 -0.9000 -0.8583 -0.7961 -0.7933 -0.5426 -0.5311 0.5083 0.5452 0.7513 0.7545 0.8277 0.8662 0.9092 0.9176 0.9607 1.0133 1.0736 1.0851 2.9237 2.9283 3.0039 3.0122 3.2034 3.2198 3.2984 3.3400 3.4456 3.4529 3.5278 3.5450 3.5912 3.6173 3.6982 3.7230 3.8448 3.8479 3.8767 3.8877 4.2248 4.2303 4.2475 4.2640 4.3696 4.3721 4.4364 4.4418 4.4811 4.4855 4.5580 4.5679 10.0876 10.0880 10.1096 10.1127 10.5396 10.5461 10.5743 10.5947 10.7701 10.7735 11.0234 11.0256 11.1461 11.1643 11.3288 11.3378 11.4944 11.5060 11.5671 11.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8205 0.2767 ( 35636 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.1958 -14.1958 -14.1512 -14.1510 -13.7736 -13.7736 -13.6958 -13.6958 -13.5444 -13.5444 -13.5224 -13.5223 -11.9348 -11.9345 -11.9231 -11.9216 -11.8109 -11.8109 -11.8040 -11.8029 -11.7563 -11.7513 -11.7380 -11.7326 -3.0320 -3.0248 -2.9403 -2.9153 -2.6364 -2.6152 -2.5501 -2.5410 -2.3962 -2.3562 -2.2486 -2.2361 -1.5244 -1.5122 -1.4042 -1.3994 -1.3171 -1.3170 -1.1816 -1.1560 -0.9964 -0.9750 -0.8928 -0.8518 -0.7307 -0.7199 -0.5579 -0.5575 0.6178 0.6535 0.7129 0.7328 0.8231 0.8416 0.8931 0.8932 1.0569 1.0631 1.1206 1.1315 2.9792 2.9797 3.0914 3.1182 3.1868 3.2056 3.2707 3.2980 3.3741 3.3835 3.5237 3.5282 3.6247 3.6323 3.6458 3.6587 3.7700 3.7716 3.7810 3.7880 4.2576 4.2650 4.2796 4.2827 4.3605 4.3675 4.4300 4.4391 4.4884 4.4929 4.5016 4.5028 10.1253 10.1290 10.1615 10.1651 10.6718 10.6789 10.6911 10.7079 10.8164 10.8205 11.0248 11.0327 11.3021 11.3178 11.3559 11.3639 11.3973 11.4010 11.6199 11.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950-0.0000 ( 35598 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.2783 -14.2782 -14.1427 -14.1427 -13.8026 -13.8025 -13.6622 -13.6621 -13.5135 -13.5135 -13.4642 -13.4642 -11.9421 -11.9394 -11.9275 -11.9271 -11.8065 -11.8063 -11.7947 -11.7944 -11.7627 -11.7627 -11.7261 -11.7242 -2.9711 -2.9504 -2.7925 -2.7294 -2.7236 -2.7046 -2.6468 -2.5614 -2.5339 -2.5173 -2.1934 -2.1799 -1.5734 -1.5547 -1.4830 -1.4632 -1.4120 -1.3066 -1.1191 -1.0973 -1.0526 -1.0338 -0.9461 -0.9242 -0.8004 -0.7575 -0.5756 -0.5689 0.5274 0.5305 0.7140 0.7758 0.8881 0.8888 0.9226 0.9390 0.9734 0.9908 1.0470 1.1388 2.9460 2.9570 3.0430 3.0499 3.1972 3.1980 3.3253 3.3283 3.4653 3.4654 3.5435 3.5514 3.7001 3.7332 3.7930 3.7954 3.8478 3.8493 3.9192 3.9215 4.2609 4.2658 4.3208 4.3249 4.4371 4.4376 4.5039 4.5053 4.5320 4.5337 4.6260 4.6284 9.9295 9.9302 10.0297 10.0316 10.3976 10.3978 10.5422 10.5465 10.6518 10.6556 11.0513 11.0564 11.2693 11.2827 11.2857 11.2996 11.3849 11.3945 11.5420 11.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950 0.2767 ( 35636 PWs) bands (ev): -37.9816 -37.9816 -37.9815 -37.9815 -14.2387 -14.2387 -14.1680 -14.1680 -13.7793 -13.7792 -13.7056 -13.7056 -13.5080 -13.5080 -13.4832 -13.4832 -11.9329 -11.9309 -11.9239 -11.9233 -11.8031 -11.8027 -11.7968 -11.7965 -11.7466 -11.7461 -11.7293 -11.7277 -2.9926 -2.9736 -2.9053 -2.8984 -2.7064 -2.6823 -2.6779 -2.6404 -2.3843 -2.3479 -2.2287 -2.2156 -1.5752 -1.5543 -1.5516 -1.5506 -1.3316 -1.2515 -1.1792 -1.1676 -0.9686 -0.9570 -0.9145 -0.8861 -0.7614 -0.7250 -0.6077 -0.6046 0.6321 0.6405 0.6944 0.7246 0.8965 0.9033 0.9183 0.9300 1.0412 1.0575 1.0904 1.1275 2.9851 2.9932 3.1218 3.1235 3.2541 3.2547 3.3121 3.3147 3.3507 3.3520 3.5020 3.5090 3.6630 3.6736 3.7312 3.7360 3.7936 3.7938 3.8080 3.8111 4.3158 4.3219 4.3442 4.3501 4.4260 4.4270 4.4787 4.4810 4.5652 4.5660 4.5909 4.5936 10.0247 10.0300 10.0680 10.0683 10.6368 10.6402 10.6645 10.6679 10.7126 10.7169 10.9709 10.9739 11.2440 11.2470 11.3371 11.3382 11.4142 11.4179 11.5895 11.5937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0589-0.0000 ( 35581 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2941 -14.2940 -14.1373 -14.1371 -13.7238 -13.7237 -13.6519 -13.6518 -13.5407 -13.5407 -13.4863 -13.4862 -11.9442 -11.9417 -11.9328 -11.9310 -11.8149 -11.8130 -11.8052 -11.8033 -11.7765 -11.7716 -11.7547 -11.7475 -2.9876 -2.9208 -2.8848 -2.8549 -2.6880 -2.6530 -2.6050 -2.5033 -2.4578 -2.4014 -2.2252 -2.2029 -1.5983 -1.5592 -1.4309 -1.3949 -1.2888 -1.2386 -1.2090 -1.1270 -1.0458 -0.9759 -0.8805 -0.8418 -0.8209 -0.7459 -0.5847 -0.5615 0.6161 0.6545 0.7061 0.8001 0.8374 0.8659 0.9010 0.9607 0.9651 0.9720 1.0643 1.1522 2.9032 2.9125 2.9915 3.0116 3.2211 3.2386 3.3232 3.3572 3.4459 3.4542 3.5371 3.5778 3.5871 3.6075 3.6905 3.7008 3.8572 3.8611 3.8650 3.8737 4.1771 4.1868 4.2932 4.3070 4.3856 4.3888 4.4356 4.4393 4.4637 4.4669 4.5633 4.5758 9.8562 9.8586 10.1377 10.1400 10.4770 10.4793 10.5578 10.5625 10.8406 10.8601 11.0907 11.1077 11.2302 11.2377 11.3076 11.3223 11.4772 11.4960 11.7575 11.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0589 0.2767 ( 35615 PWs) bands (ev): -37.9815 -37.9815 -37.9815 -37.9815 -14.2511 -14.2510 -14.1703 -14.1702 -13.7096 -13.7095 -13.6682 -13.6682 -13.5381 -13.5381 -13.5147 -13.5147 -11.9397 -11.9378 -11.9312 -11.9293 -11.8138 -11.8122 -11.8050 -11.8027 -11.7624 -11.7561 -11.7512 -11.7437 -3.0228 -2.9781 -2.9320 -2.9153 -2.6977 -2.6642 -2.6254 -2.5646 -2.3457 -2.3047 -2.2441 -2.2126 -1.5776 -1.5346 -1.4178 -1.4001 -1.3579 -1.3267 -1.2101 -1.1603 -0.9899 -0.9578 -0.8548 -0.8290 -0.7532 -0.7250 -0.5950 -0.5781 0.6657 0.6818 0.7316 0.7645 0.8480 0.8702 0.9375 0.9447 1.0395 1.0720 1.1040 1.1514 2.9667 2.9716 3.0576 3.0775 3.2163 3.2376 3.2824 3.3003 3.3881 3.4016 3.5098 3.5330 3.6157 3.6221 3.6637 3.6682 3.7598 3.7774 3.7915 3.8022 4.2396 4.2493 4.2941 4.2994 4.3577 4.3648 4.4156 4.4270 4.4802 4.4895 4.5109 4.5226 10.0663 10.0727 10.1883 10.1954 10.5706 10.5769 10.7070 10.7146 10.8769 10.8959 10.9659 10.9679 11.1353 11.1614 11.3954 11.4063 11.5036 11.5095 11.7199 11.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7286 ev ! total energy = -488.46097960 Ry Harris-Foulkes estimate = -488.46097960 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -164.69840717 Ry hartree contribution = 131.79250061 Ry xc contribution = -116.13077211 Ry ewald contribution = -339.42430093 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Cs2LiAsO4.save init_run : 24.14s CPU 14.89s WALL ( 1 calls) electrons : 1520.50s CPU 1066.52s WALL ( 1 calls) Called by init_run: wfcinit : 21.30s CPU 13.09s WALL ( 1 calls) potinit : 0.44s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 1175.76s CPU 886.20s WALL ( 22 calls) sum_band : 320.59s CPU 163.91s WALL ( 22 calls) v_of_rho : 1.16s CPU 0.59s WALL ( 23 calls) v_h : 0.16s CPU 0.08s WALL ( 23 calls) v_xc : 1.00s CPU 0.51s WALL ( 23 calls) newd : 22.65s CPU 15.58s WALL ( 23 calls) mix_rho : 1.03s CPU 0.54s WALL ( 22 calls) Called by c_bands: init_us_2 : 5.13s CPU 2.74s WALL ( 1170 calls) cegterg : 1088.33s CPU 841.27s WALL ( 572 calls) Called by sum_band: sum_band:bec : 3.27s CPU 1.71s WALL ( 572 calls) addusdens : 1.46s CPU 0.86s WALL ( 22 calls) Called by *egterg: h_psi : 857.25s CPU 610.11s WALL ( 2553 calls) s_psi : 23.01s CPU 22.96s WALL ( 2553 calls) g_psi : 0.65s CPU 0.69s WALL ( 1955 calls) cdiaghg : 131.68s CPU 131.96s WALL ( 2527 calls) cegterg:over : 29.06s CPU 28.96s WALL ( 1955 calls) cegterg:upda : 25.86s CPU 26.03s WALL ( 1955 calls) cegterg:last : 10.74s CPU 10.80s WALL ( 586 calls) cdiaghg:chol : 4.05s CPU 4.25s WALL ( 2527 calls) cdiaghg:inve : 3.13s CPU 3.15s WALL ( 2527 calls) cdiaghg:para : 8.35s CPU 8.50s WALL ( 5054 calls) Called by h_psi: h_psi:vloc : 786.52s CPU 539.76s WALL ( 2553 calls) h_psi:vnl : 68.92s CPU 68.81s WALL ( 2553 calls) add_vuspsi : 35.65s CPU 35.66s WALL ( 2553 calls) General routines calbec : 67.24s CPU 50.41s WALL ( 3125 calls) fft : 2.56s CPU 1.31s WALL ( 433 calls) fftw : 1028.42s CPU 657.27s WALL ( 854988 calls) Parallel routines fft_scatter : 555.84s CPU 410.73s WALL ( 855421 calls) PWSCF : 26m12.19s CPU 18m33.50s WALL This run was terminated on: 17:18: 1 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=