Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:36: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 38 31 9 1801 1349 205 Max 39 32 11 1804 1368 210 Sum 2749 2275 655 129753 97671 15017 bravais-lattice index = 14 lattice parameter (alat) = 10.5183 a.u. unit-cell volume = 1318.1923 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.518286 celldm(2)= 1.000000 celldm(3)= 1.295536 celldm(4)= 0.251472 celldm(5)= 0.251472 celldm(6)= -0.272921 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.272921 0.962036 0.000000 ) a(3) = ( 0.325790 0.431070 1.177477 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.283691 -0.380544 ) b(2) = ( 0.000000 1.039462 -0.380544 ) b(3) = ( 0.000000 0.000000 0.849274 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2123184), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4246369), wk = 0.0100000 k( 4) = ( 0.0000000 0.2078923 -0.0761087), wk = 0.0200000 k( 5) = ( 0.0000000 0.2078923 0.1362097), wk = 0.0200000 k( 6) = ( 0.0000000 0.2078923 -0.5007456), wk = 0.0200000 k( 7) = ( 0.0000000 0.2078923 -0.2884272), wk = 0.0200000 k( 8) = ( 0.0000000 0.4157847 -0.1522175), wk = 0.0200000 k( 9) = ( 0.0000000 0.4157847 0.0601010), wk = 0.0200000 k( 10) = ( 0.0000000 0.4157847 -0.5768543), wk = 0.0200000 k( 11) = ( 0.0000000 0.4157847 -0.3645359), wk = 0.0200000 k( 12) = ( 0.2000000 0.0567382 -0.0761087), wk = 0.0200000 k( 13) = ( 0.2000000 0.0567382 0.1362097), wk = 0.0200000 k( 14) = ( 0.2000000 0.0567382 -0.5007456), wk = 0.0200000 k( 15) = ( 0.2000000 0.0567382 -0.2884272), wk = 0.0200000 k( 16) = ( 0.2000000 0.2646305 -0.1522175), wk = 0.0200000 k( 17) = ( 0.2000000 0.2646305 0.0601010), wk = 0.0200000 k( 18) = ( 0.2000000 0.2646305 -0.5768543), wk = 0.0200000 k( 19) = ( 0.2000000 0.2646305 -0.3645359), wk = 0.0200000 k( 20) = ( 0.2000000 0.4725228 -0.2283262), wk = 0.0200000 k( 21) = ( 0.2000000 0.4725228 -0.0160077), wk = 0.0200000 k( 22) = ( 0.2000000 0.4725228 -0.6529630), wk = 0.0200000 k( 23) = ( 0.2000000 0.4725228 -0.4406446), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3590465 0.0761087), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3590465 0.2884272), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3590465 -0.3485281), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3590465 -0.1362097), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1511541 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1511541 0.2123184), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1511541 -0.4246369), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1511541 -0.2123184), wk = 0.0200000 k( 32) = ( 0.4000000 0.1134764 -0.1522175), wk = 0.0200000 k( 33) = ( 0.4000000 0.1134764 0.0601010), wk = 0.0200000 k( 34) = ( 0.4000000 0.1134764 -0.5768543), wk = 0.0200000 k( 35) = ( 0.4000000 0.1134764 -0.3645359), wk = 0.0200000 k( 36) = ( 0.4000000 0.3213687 -0.2283262), wk = 0.0200000 k( 37) = ( 0.4000000 0.3213687 -0.0160077), wk = 0.0200000 k( 38) = ( 0.4000000 0.3213687 -0.6529630), wk = 0.0200000 k( 39) = ( 0.4000000 0.3213687 -0.4406446), wk = 0.0200000 k( 40) = ( 0.4000000 0.5292610 -0.3044349), wk = 0.0200000 k( 41) = ( 0.4000000 0.5292610 -0.0921165), wk = 0.0200000 k( 42) = ( 0.4000000 0.5292610 -0.7290718), wk = 0.0200000 k( 43) = ( 0.4000000 0.5292610 -0.5167533), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3023083 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3023083 0.2123184), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3023083 -0.4246369), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3023083 -0.2123184), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0944160 -0.0761087), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0944160 0.1362097), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0944160 -0.5007456), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0944160 -0.2884272), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 129753 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 97671 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 352, 116) NL pseudopotentials 0.71 Mb ( 176, 264) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.01 Mb ( 1767) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.49 Mb ( 352, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.93 Mb ( 264, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.98483, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 50.5 secs total energy = -580.02152673 Ry Harris-Foulkes estimate = -583.49799859 Ry estimated scf accuracy < 4.66477481 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 3.3 total cpu time spent up to now is 95.7 secs total energy = -581.46367797 Ry Harris-Foulkes estimate = -583.89828655 Ry estimated scf accuracy < 5.09918342 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 1.0 negative rho (up, down): 7.945E-04 0.000E+00 total cpu time spent up to now is 125.0 secs total energy = -581.51483831 Ry Harris-Foulkes estimate = -581.91460626 Ry estimated scf accuracy < 0.66728474 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 3.9 negative rho (up, down): 9.579E-03 0.000E+00 total cpu time spent up to now is 175.0 secs total energy = -582.42145840 Ry Harris-Foulkes estimate = -582.83427928 Ry estimated scf accuracy < 1.30805491 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 1.0 negative rho (up, down): 2.117E-02 0.000E+00 total cpu time spent up to now is 203.5 secs total energy = -582.42392402 Ry Harris-Foulkes estimate = -582.46863829 Ry estimated scf accuracy < 0.47034027 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 3.2 negative rho (up, down): 8.678E-03 0.000E+00 total cpu time spent up to now is 239.9 secs total energy = -582.47338515 Ry Harris-Foulkes estimate = -582.49133991 Ry estimated scf accuracy < 0.12731280 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.4 negative rho (up, down): 5.258E-04 0.000E+00 total cpu time spent up to now is 271.1 secs total energy = -582.43954563 Ry Harris-Foulkes estimate = -582.47830859 Ry estimated scf accuracy < 0.09775314 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.5 negative rho (up, down): 3.256E-03 0.000E+00 total cpu time spent up to now is 307.5 secs total energy = -582.45094307 Ry Harris-Foulkes estimate = -582.45490731 Ry estimated scf accuracy < 0.02304278 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 6.0 negative rho (up, down): 1.045E-04 0.000E+00 total cpu time spent up to now is 353.0 secs total energy = -582.45028797 Ry Harris-Foulkes estimate = -582.45499795 Ry estimated scf accuracy < 0.00906562 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-06, avg # of iterations = 2.6 total cpu time spent up to now is 388.2 secs total energy = -582.44664107 Ry Harris-Foulkes estimate = -582.45203691 Ry estimated scf accuracy < 0.00726254 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-06, avg # of iterations = 3.3 total cpu time spent up to now is 430.5 secs total energy = -582.44859442 Ry Harris-Foulkes estimate = -582.44887606 Ry estimated scf accuracy < 0.00021880 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 4.3 total cpu time spent up to now is 480.5 secs total energy = -582.44878602 Ry Harris-Foulkes estimate = -582.44881852 Ry estimated scf accuracy < 0.00010181 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.1 total cpu time spent up to now is 524.2 secs total energy = -582.44876709 Ry Harris-Foulkes estimate = -582.44884992 Ry estimated scf accuracy < 0.00004891 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 567.3 secs total energy = -582.44878858 Ry Harris-Foulkes estimate = -582.44880273 Ry estimated scf accuracy < 0.00006307 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 608.0 secs total energy = -582.44879814 Ry Harris-Foulkes estimate = -582.44880542 Ry estimated scf accuracy < 0.00003318 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 643.0 secs total energy = -582.44889025 Ry Harris-Foulkes estimate = -582.44880918 Ry estimated scf accuracy < 0.00003248 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 681.6 secs total energy = -582.44845328 Ry Harris-Foulkes estimate = -582.44898576 Ry estimated scf accuracy < 0.00011424 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 722.9 secs total energy = -582.44876853 Ry Harris-Foulkes estimate = -582.44876813 Ry estimated scf accuracy < 0.00001446 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 753.8 secs total energy = -582.44876851 Ry Harris-Foulkes estimate = -582.44876892 Ry estimated scf accuracy < 0.00001463 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 786.0 secs total energy = -582.44877921 Ry Harris-Foulkes estimate = -582.44876901 Ry estimated scf accuracy < 0.00001466 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 821.2 secs total energy = -582.44874206 Ry Harris-Foulkes estimate = -582.44878258 Ry estimated scf accuracy < 0.00002010 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 858.6 secs total energy = -582.44871375 Ry Harris-Foulkes estimate = -582.44875382 Ry estimated scf accuracy < 0.00001014 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 901.5 secs total energy = -582.44873581 Ry Harris-Foulkes estimate = -582.44873712 Ry estimated scf accuracy < 0.00000186 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.5 total cpu time spent up to now is 939.3 secs total energy = -582.44873620 Ry Harris-Foulkes estimate = -582.44873884 Ry estimated scf accuracy < 0.00000233 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 976.3 secs total energy = -582.44873967 Ry Harris-Foulkes estimate = -582.44873767 Ry estimated scf accuracy < 0.00000182 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1011.8 secs total energy = -582.44873091 Ry Harris-Foulkes estimate = -582.44874052 Ry estimated scf accuracy < 0.00000317 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1052.6 secs total energy = -582.44873723 Ry Harris-Foulkes estimate = -582.44873907 Ry estimated scf accuracy < 0.00000232 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1089.4 secs total energy = -582.44873409 Ry Harris-Foulkes estimate = -582.44873772 Ry estimated scf accuracy < 0.00000189 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1123.8 secs total energy = -582.44873617 Ry Harris-Foulkes estimate = -582.44873574 Ry estimated scf accuracy < 0.00000098 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1159.4 secs total energy = -582.44873195 Ry Harris-Foulkes estimate = -582.44873667 Ry estimated scf accuracy < 0.00000141 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1197.7 secs total energy = -582.44873373 Ry Harris-Foulkes estimate = -582.44873431 Ry estimated scf accuracy < 0.00000029 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1240.6 secs total energy = -582.44873453 Ry Harris-Foulkes estimate = -582.44873434 Ry estimated scf accuracy < 0.00000026 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1277.4 secs total energy = -582.44873394 Ry Harris-Foulkes estimate = -582.44873461 Ry estimated scf accuracy < 0.00000037 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1314.7 secs total energy = -582.44873438 Ry Harris-Foulkes estimate = -582.44873436 Ry estimated scf accuracy < 0.00000031 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1351.9 secs total energy = -582.44873312 Ry Harris-Foulkes estimate = -582.44873447 Ry estimated scf accuracy < 0.00000033 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1395.0 secs total energy = -582.44873390 Ry Harris-Foulkes estimate = -582.44873387 Ry estimated scf accuracy < 0.00000006 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1438.1 secs total energy = -582.44873388 Ry Harris-Foulkes estimate = -582.44873402 Ry estimated scf accuracy < 0.00000011 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1476.7 secs total energy = -582.44873370 Ry Harris-Foulkes estimate = -582.44873392 Ry estimated scf accuracy < 0.00000007 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1518.4 secs total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1555.5 secs total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873383 Ry estimated scf accuracy < 0.00000002 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1593.6 secs total energy = -582.44873379 Ry Harris-Foulkes estimate = -582.44873386 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1633.4 secs total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873382 Ry estimated scf accuracy < 0.00000002 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1676.1 secs total energy = -582.44873381 Ry Harris-Foulkes estimate = -582.44873388 Ry estimated scf accuracy < 0.00000004 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1716.3 secs total energy = -582.44873384 Ry Harris-Foulkes estimate = -582.44873385 Ry estimated scf accuracy < 0.00000004 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1753.6 secs total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873385 Ry estimated scf accuracy < 0.00000003 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1796.4 secs total energy = -582.44873387 Ry Harris-Foulkes estimate = -582.44873387 Ry estimated scf accuracy < 0.00000005 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1835.4 secs total energy = -582.44873378 Ry Harris-Foulkes estimate = -582.44873388 Ry estimated scf accuracy < 0.00000005 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1876.6 secs total energy = -582.44873386 Ry Harris-Foulkes estimate = -582.44873384 Ry estimated scf accuracy < 0.00000003 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1915.5 secs total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873387 Ry estimated scf accuracy < 0.00000004 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1953.9 secs total energy = -582.44873377 Ry Harris-Foulkes estimate = -582.44873384 Ry estimated scf accuracy < 0.00000003 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1998.2 secs total energy = -582.44873379 Ry Harris-Foulkes estimate = -582.44873386 Ry estimated scf accuracy < 0.00000003 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2041.9 secs total energy = -582.44873372 Ry Harris-Foulkes estimate = -582.44873394 Ry estimated scf accuracy < 0.00000007 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2085.6 secs total energy = -582.44873378 Ry Harris-Foulkes estimate = -582.44873382 Ry estimated scf accuracy < 0.00000003 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 2127.7 secs total energy = -582.44873382 Ry Harris-Foulkes estimate = -582.44873381 Ry estimated scf accuracy < 0.00000001 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2168.0 secs total energy = -582.44873380 Ry Harris-Foulkes estimate = -582.44873385 Ry estimated scf accuracy < 0.00000003 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.1 total cpu time spent up to now is 2205.3 secs total energy = -582.44873376 Ry Harris-Foulkes estimate = -582.44873382 Ry estimated scf accuracy < 0.00000002 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2244.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12237 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8211 -15.8211 -15.8176 -15.8176 -15.6545 -15.6545 -15.6495 -15.6495 -15.6402 -15.6402 -15.6197 -15.6197 -14.6170 -14.6170 -13.4783 -13.4783 -13.0814 -13.0814 -12.5298 -12.5298 -12.4877 -12.4877 -12.4516 -12.4516 -12.2778 -12.2778 -11.9371 -11.9371 -11.8925 -11.8925 -11.8418 -11.8418 -4.4628 -4.4628 -4.0996 -4.0996 -3.2459 -3.2459 -1.2602 -1.2602 -0.7645 -0.7645 -0.2794 -0.2794 -0.2187 -0.2187 0.0514 0.0514 0.6998 0.6998 1.3953 1.3953 1.4984 1.4984 1.9421 1.9421 2.1319 2.1319 2.2701 2.2701 2.4786 2.4786 3.0071 3.0071 3.0271 3.0271 3.1233 3.1233 3.2127 3.2127 3.2301 3.2301 3.6577 3.6577 3.7666 3.7666 3.8284 3.8284 3.8997 3.8997 3.9957 3.9957 4.0220 4.0220 4.0805 4.0805 4.2347 4.2347 4.3394 4.3394 4.7140 4.7140 7.2350 7.2350 10.0814 10.0814 10.4376 10.4376 11.6968 11.6968 12.4461 12.4461 13.1138 13.1138 13.2619 13.2619 13.4654 13.4654 13.5599 13.5599 13.8764 13.8764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2123 ( 12218 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8209 -15.8209 -15.8184 -15.8184 -15.6549 -15.6549 -15.6504 -15.6504 -15.6376 -15.6376 -15.6235 -15.6235 -14.5050 -14.5050 -13.7524 -13.7524 -13.0529 -13.0529 -12.6130 -12.6130 -12.4965 -12.4965 -12.3581 -12.3581 -12.1894 -12.1894 -11.8923 -11.8923 -11.8452 -11.8452 -11.8261 -11.8261 -4.6959 -4.6959 -4.4295 -4.4295 -2.7831 -2.7831 -1.2779 -1.2779 -0.5314 -0.5314 -0.2926 -0.2926 -0.1150 -0.1150 0.0563 0.0563 0.8239 0.8239 1.0567 1.0567 1.5560 1.5560 1.9274 1.9274 2.2270 2.2270 2.4171 2.4171 2.5330 2.5330 2.8038 2.8038 2.8909 2.8909 3.1569 3.1569 3.2880 3.2880 3.3205 3.3205 3.5676 3.5676 3.6026 3.6026 3.8355 3.8355 3.8615 3.8615 3.9618 3.9618 4.0337 4.0337 4.0448 4.0448 4.2467 4.2467 4.2492 4.2492 4.5889 4.5889 7.7658 7.7658 9.8408 9.8408 10.4719 10.4719 11.3635 11.3635 12.7533 12.7533 12.8672 12.8672 13.3432 13.3432 13.4867 13.4867 13.6345 13.6345 14.0277 14.0277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4246 ( 12216 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8200 -15.8200 -15.8200 -15.8200 -15.6534 -15.6534 -15.6534 -15.6534 -15.6311 -15.6311 -15.6311 -15.6311 -14.1910 -14.1910 -14.1910 -14.1910 -12.8721 -12.8721 -12.8721 -12.8721 -12.4370 -12.4370 -12.4370 -12.4370 -11.8963 -11.8963 -11.8963 -11.8963 -11.8363 -11.8363 -11.8363 -11.8363 -4.7827 -4.7827 -4.7827 -4.7827 -1.9830 -1.9830 -1.9830 -1.9830 -0.2682 -0.2682 -0.2682 -0.2682 0.4389 0.4389 0.4389 0.4389 0.5632 0.5632 0.5632 0.5632 1.6743 1.6743 1.6743 1.6743 2.4562 2.4562 2.4562 2.4562 2.7126 2.7126 2.7126 2.7126 2.8260 2.8260 2.8260 2.8260 3.3412 3.3412 3.3412 3.3412 3.4669 3.4669 3.4669 3.4669 3.8912 3.8912 3.8912 3.8912 3.9591 3.9591 3.9591 3.9591 4.1842 4.1842 4.1842 4.1842 4.3346 4.3346 4.3346 4.3346 8.8036 8.8036 8.8037 8.8037 10.9985 10.9985 10.9985 10.9985 12.6869 12.6869 12.6869 12.6869 13.4719 13.4719 13.4719 13.4719 13.9459 13.9459 13.9459 13.9459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.0761 ( 12217 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8221 -15.8221 -15.8199 -15.8199 -15.6581 -15.6581 -15.6509 -15.6509 -15.6393 -15.6393 -15.6241 -15.6241 -14.5016 -14.5016 -13.5380 -13.5380 -13.0190 -13.0190 -12.6729 -12.6729 -12.5154 -12.5154 -12.4602 -12.4602 -12.4252 -12.4252 -11.9657 -11.9657 -11.8631 -11.8631 -11.6624 -11.6624 -4.6765 -4.6765 -3.8694 -3.8694 -2.8180 -2.8180 -1.3148 -1.3148 -0.8325 -0.8325 -0.4172 -0.4172 -0.0837 -0.0837 -0.0392 -0.0392 0.7503 0.7503 1.2512 1.2512 1.6035 1.6035 1.8518 1.8518 2.0482 2.0482 2.3171 2.3171 2.5008 2.5008 2.8034 2.8034 3.0268 3.0268 3.0965 3.0965 3.2743 3.2743 3.2977 3.2977 3.5278 3.5278 3.6559 3.6559 3.7463 3.7463 3.8457 3.8457 3.9526 3.9526 3.9722 3.9722 4.0777 4.0777 4.2342 4.2342 4.3408 4.3408 4.6199 4.6199 7.7595 7.7595 10.0848 10.0848 10.8196 10.8196 11.5175 11.5175 12.6472 12.6472 12.9143 12.9143 13.2897 13.2897 13.5765 13.5765 13.6830 13.6830 13.8965 13.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079 0.1362 ( 12219 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8221 -15.8221 -15.8203 -15.8203 -15.6591 -15.6591 -15.6500 -15.6500 -15.6415 -15.6415 -15.6212 -15.6212 -14.4782 -14.4782 -13.4982 -13.4982 -13.2597 -13.2597 -12.7156 -12.7156 -12.4982 -12.4982 -12.3278 -12.3278 -12.2198 -12.2198 -11.9653 -11.9653 -11.8523 -11.8523 -11.7966 -11.7966 -4.4313 -4.4313 -4.1703 -4.1703 -3.0705 -3.0705 -1.0427 -1.0427 -0.7967 -0.7967 -0.2801 -0.2801 -0.0986 -0.0986 0.0578 0.0578 0.7261 0.7261 1.1976 1.1976 1.3965 1.3965 1.9139 1.9139 1.9479 1.9479 2.4887 2.4887 2.5905 2.5905 2.8563 2.8563 2.9325 2.9325 3.1036 3.1036 3.1852 3.1852 3.2958 3.2958 3.5738 3.5738 3.5967 3.5967 3.7460 3.7460 3.7973 3.7973 3.8823 3.8823 3.9912 3.9912 4.1019 4.1019 4.2425 4.2425 4.3542 4.3542 4.6424 4.6424 7.8897 7.8897 9.9724 9.9724 10.4523 10.4523 11.5594 11.5594 12.6508 12.6508 13.1088 13.1088 13.1834 13.1834 13.5348 13.5348 13.7950 13.7950 14.1046 14.1046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.5007 ( 12209 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8229 -15.8229 -15.8201 -15.8201 -15.6600 -15.6600 -15.6509 -15.6509 -15.6386 -15.6386 -15.6246 -15.6246 -14.2538 -14.2538 -13.9457 -13.9457 -13.1536 -13.1536 -12.7923 -12.7923 -12.4989 -12.4989 -12.3099 -12.3099 -12.0553 -12.0553 -11.8958 -11.8958 -11.8778 -11.8778 -11.7564 -11.7564 -4.8897 -4.8897 -4.2476 -4.2476 -2.5394 -2.5394 -1.3970 -1.3970 -0.5018 -0.5018 -0.1856 -0.1856 0.1759 0.1759 0.3876 0.3876 0.6264 0.6264 0.7855 0.7855 1.4101 1.4101 1.7983 1.7983 2.2178 2.2178 2.3232 2.3232 2.6127 2.6127 2.7538 2.7538 2.8422 2.8422 3.0335 3.0335 3.1724 3.1724 3.3245 3.3245 3.5074 3.5074 3.6174 3.6174 3.7060 3.7060 3.8520 3.8520 3.9358 3.9358 3.9667 3.9667 4.1291 4.1291 4.2432 4.2432 4.3010 4.3010 4.4627 4.4627 8.6936 8.6936 9.2705 9.2705 10.6348 10.6348 11.3847 11.3847 12.5789 12.5789 12.9497 12.9497 13.3579 13.3579 13.5964 13.5964 13.8364 13.8364 14.1840 14.1840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2079-0.2884 ( 12203 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8228 -15.8228 -15.8199 -15.8199 -15.6581 -15.6581 -15.6533 -15.6533 -15.6328 -15.6328 -15.6306 -15.6306 -14.3165 -14.3165 -13.8816 -13.8816 -13.0412 -13.0412 -12.7758 -12.7758 -12.4705 -12.4705 -12.4275 -12.4275 -12.1798 -12.1798 -11.9940 -11.9940 -11.8680 -11.8680 -11.5971 -11.5971 -5.0025 -5.0025 -4.0751 -4.0751 -2.2140 -2.2140 -1.6019 -1.6019 -0.6406 -0.6406 -0.2524 -0.2524 -0.0417 -0.0417 0.1427 0.1427 0.8331 0.8331 0.9525 0.9525 1.6059 1.6059 1.7705 1.7705 2.1182 2.1182 2.2888 2.2888 2.6126 2.6126 2.7555 2.7555 2.8092 2.8092 3.0503 3.0503 3.2851 3.2851 3.3666 3.3666 3.4349 3.4349 3.6207 3.6207 3.7942 3.7942 3.8388 3.8388 3.8760 3.8760 3.9724 3.9724 4.1455 4.1455 4.2554 4.2554 4.3128 4.3128 4.4196 4.4196 8.3578 8.3578 9.7139 9.7139 10.9323 10.9323 11.2190 11.2190 12.5608 12.5608 12.9762 12.9762 13.3411 13.3411 13.6348 13.6348 13.7676 13.7676 14.0369 14.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4158-0.1522 ( 12218 PWs) bands (ev): -43.7376 -43.7376 -43.7375 -43.7375 -15.8264 -15.8264 -15.8213 -15.8213 -15.6647 -15.6647 -15.6545 -15.6545 -15.6349 -15.6349 -15.6296 -15.6296 -14.2438 -14.2438 -13.6071 -13.6071 -13.3044 -13.3044 -12.5761 -12.5761 -12.5499 -12.5499 -12.4568 -12.4568 -12.4269 -12.4269 -12.1970 -12.1970 -11.8581 -11.8581 -11.4520 -11.4520 -4.9007 -4.9007 -3.2792 -3.2792 -2.5394 -2.5394 -1.2174 -1.2174 -0.9238 -0.9238 -0.4563 -0.4563 -0.1752 -0.1752 0.0037 0.0037 0.7552 0.7552 1.0482 1.0482 1.4258 1.4258 1.6188 1.6188 2.0806 2.0806 2.3513 2.3513 2.5681 2.5681 2.6355 2.6355 2.8564 2.8564 3.0118 3.0118 3.1224 3.1224 3.4780 3.4780 3.6185 3.6185 3.6537 3.6537 3.6884 3.6884 3.7368 3.7368 3.8330 3.8330 3.9179 3.9179 4.0394 4.0394 4.1334 4.1334 4.3672 4.3672 4.6032 4.6032 8.5902 8.5902 10.2302 10.2302 10.7525 10.7525 11.8295 11.8295 12.4914 12.4914 12.9159 12.9159 13.1181 13.1181 13.7336 13.7336 13.8528 13.8528 14.2275 14.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4158 0.0601 ( 12217 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8255 -15.8255 -15.8223 -15.8223 -15.6651 -15.6651 -15.6520 -15.6520 -15.6415 -15.6415 -15.6242 -15.6242 -14.2671 -14.2671 -13.4567 -13.4567 -13.4152 -13.4152 -12.8329 -12.8329 -12.4823 -12.4823 -12.4546 -12.4546 -12.2377 -12.2377 -12.0862 -12.0862 -11.8537 -11.8537 -11.5955 -11.5955 -4.6361 -4.6361 -3.5466 -3.5466 -2.8197 -2.8197 -1.3161 -1.3161 -0.7351 -0.7351 -0.3072 -0.3072 -0.0035 -0.0035 0.0895 0.0895 0.5668 0.5668 1.2380 1.2380 1.3572 1.3572 1.5441 1.5441 2.0844 2.0844 2.3334 2.3334 2.6170 2.6170 2.6484 2.6484 2.8485 2.8485 3.0179 3.0179 3.1615 3.1615 3.3426 3.3426 3.4447 3.4447 3.6778 3.6778 3.6881 3.6881 3.7193 3.7193 3.7683 3.7683 4.0507 4.0507 4.1105 4.1105 4.2343 4.2343 4.3821 4.3821 4.5969 4.5969 8.5518 8.5518 9.9279 9.9279 10.8328 10.8328 11.4388 11.4388 12.8008 12.8008 12.8804 12.8804 13.2521 13.2521 13.8155 13.8155 13.9531 13.9531 14.2889 14.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4158-0.5769 ( 12205 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8255 -15.8255 -15.8227 -15.8227 -15.6652 -15.6652 -15.6523 -15.6523 -15.6420 -15.6420 -15.6232 -15.6232 -14.1536 -14.1536 -13.7051 -13.7051 -13.3772 -13.3772 -12.9012 -12.9012 -12.4946 -12.4946 -12.3800 -12.3800 -12.1145 -12.1145 -11.9388 -11.9388 -11.8435 -11.8435 -11.7479 -11.7479 -4.6715 -4.6715 -3.7064 -3.7064 -2.8214 -2.8214 -1.3166 -1.3166 -0.6454 -0.6454 -0.1595 -0.1595 0.0352 0.0352 0.3446 0.3446 0.5735 0.5735 1.1393 1.1393 1.1674 1.1674 1.6288 1.6288 2.0019 2.0019 2.3104 2.3104 2.5760 2.5760 2.7078 2.7078 2.8201 2.8201 3.0724 3.0724 3.1051 3.1051 3.2096 3.2096 3.4701 3.4701 3.6053 3.6053 3.6398 3.6398 3.7392 3.7392 3.9383 3.9383 3.9927 3.9927 4.1420 4.1420 4.3490 4.3490 4.3864 4.3864 4.4705 4.4705 8.8489 8.8489 9.6590 9.6590 10.6937 10.6937 11.2446 11.2446 12.7067 12.7067 12.9674 12.9674 13.5186 13.5186 13.6681 13.6681 14.2130 14.2130 14.2924 14.2924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4158-0.3645 ( 12210 PWs) bands (ev): -43.7376 -43.7376 -43.7375 -43.7375 -15.8266 -15.8266 -15.8215 -15.8215 -15.6654 -15.6654 -15.6535 -15.6535 -15.6375 -15.6375 -15.6272 -15.6272 -14.1118 -14.1118 -13.7777 -13.7777 -13.3965 -13.3965 -12.6902 -12.6902 -12.5066 -12.5066 -12.3683 -12.3683 -12.2990 -12.2990 -12.1280 -12.1280 -11.8593 -11.8593 -11.5092 -11.5092 -4.9429 -4.9429 -3.3797 -3.3797 -2.7013 -2.7013 -1.0987 -1.0987 -0.6584 -0.6584 -0.4112 -0.4112 -0.1608 -0.1608 0.1116 0.1116 0.7019 0.7019 0.9699 0.9699 1.4901 1.4901 1.6065 1.6065 2.1242 2.1242 2.1941 2.1941 2.4392 2.4392 2.6919 2.6919 2.8277 2.8277 3.1022 3.1022 3.1592 3.1592 3.3070 3.3070 3.4638 3.4638 3.6573 3.6573 3.6813 3.6813 3.8207 3.8207 3.8704 3.8704 3.9540 3.9540 4.0921 4.0921 4.1705 4.1705 4.4037 4.4037 4.5235 4.5235 8.8410 8.8410 9.9914 9.9914 10.5724 10.5724 11.5437 11.5437 12.5761 12.5761 13.0590 13.0590 13.2555 13.2555 13.8516 13.8516 13.9469 13.9469 14.1657 14.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0567-0.0761 ( 12217 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8221 -15.8221 -15.8199 -15.8199 -15.6581 -15.6581 -15.6509 -15.6509 -15.6393 -15.6393 -15.6241 -15.6241 -14.5016 -14.5016 -13.5380 -13.5380 -13.0190 -13.0190 -12.6729 -12.6729 -12.5154 -12.5154 -12.4602 -12.4602 -12.4252 -12.4252 -11.9657 -11.9657 -11.8632 -11.8632 -11.6624 -11.6624 -4.6765 -4.6765 -3.8694 -3.8694 -2.8180 -2.8180 -1.3148 -1.3148 -0.8325 -0.8325 -0.4172 -0.4172 -0.0837 -0.0837 -0.0392 -0.0392 0.7503 0.7503 1.2512 1.2512 1.6035 1.6035 1.8518 1.8518 2.0482 2.0482 2.3171 2.3171 2.5008 2.5008 2.8034 2.8034 3.0268 3.0268 3.0965 3.0965 3.2743 3.2743 3.2977 3.2977 3.5278 3.5278 3.6559 3.6559 3.7463 3.7463 3.8457 3.8457 3.9526 3.9526 3.9722 3.9722 4.0777 4.0777 4.2342 4.2342 4.3408 4.3408 4.6199 4.6199 7.7595 7.7595 10.0848 10.0848 10.8196 10.8196 11.5175 11.5175 12.6472 12.6472 12.9143 12.9143 13.2897 13.2897 13.5765 13.5765 13.6830 13.6830 13.8965 13.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0567 0.1362 ( 12219 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8221 -15.8221 -15.8203 -15.8203 -15.6591 -15.6591 -15.6500 -15.6500 -15.6415 -15.6415 -15.6212 -15.6212 -14.4782 -14.4782 -13.4982 -13.4982 -13.2597 -13.2597 -12.7156 -12.7156 -12.4982 -12.4982 -12.3278 -12.3278 -12.2198 -12.2198 -11.9653 -11.9653 -11.8523 -11.8523 -11.7966 -11.7966 -4.4313 -4.4313 -4.1703 -4.1703 -3.0705 -3.0705 -1.0427 -1.0427 -0.7967 -0.7967 -0.2801 -0.2801 -0.0986 -0.0986 0.0578 0.0578 0.7261 0.7261 1.1976 1.1976 1.3965 1.3965 1.9139 1.9139 1.9479 1.9479 2.4887 2.4887 2.5905 2.5905 2.8563 2.8563 2.9325 2.9325 3.1036 3.1036 3.1852 3.1852 3.2958 3.2958 3.5738 3.5738 3.5967 3.5967 3.7460 3.7460 3.7973 3.7973 3.8823 3.8823 3.9912 3.9912 4.1019 4.1019 4.2425 4.2425 4.3542 4.3542 4.6424 4.6424 7.8896 7.8896 9.9724 9.9724 10.4523 10.4523 11.5594 11.5594 12.6508 12.6508 13.1088 13.1088 13.1834 13.1834 13.5348 13.5348 13.7950 13.7950 14.1046 14.1046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0567-0.5007 ( 12209 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8229 -15.8229 -15.8201 -15.8201 -15.6600 -15.6600 -15.6509 -15.6509 -15.6386 -15.6386 -15.6246 -15.6246 -14.2538 -14.2538 -13.9457 -13.9457 -13.1536 -13.1536 -12.7923 -12.7923 -12.4989 -12.4989 -12.3099 -12.3099 -12.0553 -12.0553 -11.8958 -11.8958 -11.8778 -11.8778 -11.7564 -11.7564 -4.8897 -4.8897 -4.2476 -4.2476 -2.5394 -2.5394 -1.3970 -1.3970 -0.5018 -0.5018 -0.1856 -0.1856 0.1759 0.1759 0.3876 0.3876 0.6264 0.6264 0.7855 0.7855 1.4101 1.4101 1.7983 1.7983 2.2178 2.2178 2.3232 2.3232 2.6127 2.6127 2.7538 2.7538 2.8422 2.8422 3.0335 3.0335 3.1724 3.1724 3.3245 3.3245 3.5074 3.5074 3.6174 3.6174 3.7060 3.7060 3.8520 3.8520 3.9358 3.9358 3.9667 3.9667 4.1291 4.1291 4.2432 4.2432 4.3010 4.3010 4.4627 4.4627 8.6936 8.6936 9.2706 9.2706 10.6348 10.6348 11.3847 11.3847 12.5789 12.5789 12.9497 12.9497 13.3579 13.3579 13.5964 13.5964 13.8364 13.8364 14.1840 14.1840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0567-0.2884 ( 12203 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8228 -15.8228 -15.8199 -15.8199 -15.6581 -15.6581 -15.6533 -15.6533 -15.6328 -15.6328 -15.6306 -15.6306 -14.3165 -14.3165 -13.8816 -13.8816 -13.0412 -13.0412 -12.7758 -12.7758 -12.4705 -12.4705 -12.4275 -12.4275 -12.1798 -12.1798 -11.9939 -11.9939 -11.8680 -11.8680 -11.5971 -11.5971 -5.0025 -5.0025 -4.0751 -4.0751 -2.2140 -2.2140 -1.6019 -1.6019 -0.6406 -0.6406 -0.2524 -0.2524 -0.0417 -0.0417 0.1427 0.1427 0.8331 0.8331 0.9525 0.9525 1.6058 1.6058 1.7705 1.7705 2.1182 2.1182 2.2888 2.2888 2.6126 2.6126 2.7555 2.7555 2.8092 2.8092 3.0503 3.0503 3.2851 3.2851 3.3666 3.3666 3.4349 3.4349 3.6207 3.6207 3.7942 3.7942 3.8388 3.8388 3.8760 3.8760 3.9724 3.9724 4.1455 4.1455 4.2554 4.2554 4.3127 4.3127 4.4196 4.4196 8.3578 8.3578 9.7139 9.7139 10.9323 10.9323 11.2190 11.2190 12.5608 12.5608 12.9762 12.9762 13.3411 13.3411 13.6348 13.6348 13.7676 13.7676 14.0369 14.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2646-0.1522 ( 12209 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8241 -15.8241 -15.8210 -15.8210 -15.6589 -15.6589 -15.6558 -15.6558 -15.6352 -15.6352 -15.6306 -15.6306 -14.3353 -14.3353 -13.6483 -13.6483 -12.9550 -12.9550 -12.9239 -12.9239 -12.5182 -12.5182 -12.4760 -12.4760 -12.3591 -12.3591 -12.0026 -12.0026 -11.9521 -11.9521 -11.4710 -11.4710 -4.9173 -4.9173 -3.5492 -3.5492 -2.2568 -2.2568 -1.5489 -1.5489 -1.0469 -1.0469 -0.2502 -0.2502 -0.1670 -0.1670 0.1592 0.1592 0.6973 0.6973 0.9967 0.9967 1.6050 1.6050 1.7519 1.7519 1.7664 1.7664 2.4967 2.4967 2.5326 2.5326 2.8247 2.8247 2.9720 2.9720 2.9864 2.9864 3.2400 3.2400 3.2881 3.2881 3.5761 3.5761 3.6315 3.6315 3.7462 3.7462 3.7692 3.7692 3.8855 3.8855 3.9372 3.9372 4.0547 4.0547 4.1762 4.1762 4.2843 4.2843 4.6005 4.6005 8.4039 8.4039 10.0578 10.0578 11.2194 11.2194 11.3869 11.3869 12.4410 12.4410 12.6352 12.6352 13.3865 13.3865 13.5542 13.5542 13.9430 13.9430 14.0754 14.0754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2646 0.0601 ( 12228 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8236 -15.8236 -15.8216 -15.8216 -15.6609 -15.6609 -15.6510 -15.6510 -15.6426 -15.6426 -15.6246 -15.6246 -14.3832 -14.3832 -13.4483 -13.4483 -13.2535 -13.2535 -12.8274 -12.8274 -12.5112 -12.5112 -12.4754 -12.4754 -12.2498 -12.2498 -11.9987 -11.9987 -11.8941 -11.8941 -11.6225 -11.6225 -4.3280 -4.3280 -4.0644 -4.0644 -2.7888 -2.7888 -1.4415 -1.4415 -0.5019 -0.5019 -0.3094 -0.3094 -0.1998 -0.1998 0.1547 0.1547 0.4639 0.4639 1.1208 1.1208 1.4834 1.4834 1.6263 1.6263 2.0881 2.0881 2.5880 2.5880 2.6328 2.6328 2.8032 2.8032 2.9609 2.9609 3.0675 3.0675 3.0893 3.0893 3.2820 3.2820 3.5522 3.5522 3.6025 3.6025 3.6420 3.6420 3.7966 3.7966 3.8645 3.8645 3.9246 3.9246 4.0341 4.0341 4.3160 4.3160 4.3202 4.3202 4.6266 4.6266 8.2824 8.2824 9.7533 9.7533 11.0042 11.0042 11.4720 11.4720 12.6455 12.6455 12.9269 12.9269 13.3834 13.3834 13.5738 13.5738 13.7624 13.7624 13.9909 13.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2646-0.5769 ( 12219 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8245 -15.8245 -15.8214 -15.8214 -15.6629 -15.6629 -15.6494 -15.6494 -15.6443 -15.6443 -15.6228 -15.6228 -14.2410 -14.2410 -13.7188 -13.7188 -13.3044 -13.3044 -12.8905 -12.8905 -12.5112 -12.5112 -12.3656 -12.3656 -12.0108 -12.0108 -11.8963 -11.8963 -11.8761 -11.8761 -11.8011 -11.8011 -4.7957 -4.7957 -3.7855 -3.7855 -2.8544 -2.8544 -1.1103 -1.1103 -0.7891 -0.7891 -0.4120 -0.4120 0.3805 0.3805 0.4572 0.4572 0.5676 0.5676 1.0247 1.0247 1.1172 1.1172 1.7870 1.7870 1.8988 1.8988 2.2297 2.2297 2.6352 2.6352 2.8676 2.8676 2.9117 2.9117 3.0800 3.0800 3.1348 3.1348 3.2091 3.2091 3.5286 3.5286 3.6283 3.6283 3.6501 3.6501 3.7156 3.7156 3.8193 3.8193 4.0405 4.0405 4.0708 4.0708 4.3729 4.3729 4.3876 4.3876 4.4563 4.4563 8.8310 8.8310 9.4428 9.4428 10.6723 10.6723 11.4752 11.4752 12.6741 12.6741 12.8347 12.8347 13.1387 13.1387 13.8260 13.8260 13.9642 13.9642 14.1625 14.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2646-0.3645 ( 12180 PWs) bands (ev): -43.7376 -43.7376 -43.7375 -43.7375 -15.8250 -15.8250 -15.8208 -15.8208 -15.6627 -15.6627 -15.6521 -15.6521 -15.6392 -15.6392 -15.6266 -15.6266 -14.1023 -14.1023 -13.9539 -13.9539 -13.1465 -13.1465 -12.9422 -12.9422 -12.4914 -12.4914 -12.2940 -12.2940 -12.1922 -12.1922 -11.9958 -11.9958 -11.9583 -11.9583 -11.5165 -11.5165 -5.1255 -5.1255 -3.6220 -3.6220 -2.1625 -2.1625 -1.6437 -1.6437 -0.6703 -0.6703 -0.3690 -0.3690 0.0491 0.0491 0.4605 0.4605 0.6903 0.6903 0.9977 0.9977 1.3309 1.3309 1.6386 1.6386 1.9893 1.9893 2.1974 2.1974 2.3652 2.3652 2.8067 2.8067 2.8995 2.8995 3.1606 3.1606 3.1790 3.1790 3.1911 3.1911 3.5929 3.5929 3.6279 3.6279 3.7242 3.7242 3.7721 3.7721 3.8995 3.8995 3.9133 3.9133 4.0775 4.0775 4.2156 4.2156 4.3985 4.3985 4.4910 4.4910 8.9196 8.9196 9.6985 9.6985 10.8369 10.8369 11.5216 11.5216 12.3675 12.3675 12.5573 12.5573 13.3853 13.3853 13.8869 13.8869 13.9947 13.9947 14.0945 14.0945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4725-0.2283 ( 12195 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8265 -15.8265 -15.8220 -15.8220 -15.6648 -15.6648 -15.6556 -15.6556 -15.6361 -15.6361 -15.6291 -15.6291 -14.1092 -14.1092 -13.6526 -13.6526 -13.2969 -13.2969 -12.8326 -12.8326 -12.5481 -12.5481 -12.4586 -12.4586 -12.3098 -12.3098 -12.1525 -12.1525 -11.9458 -11.9458 -11.4213 -11.4213 -4.8768 -4.8768 -2.9042 -2.9042 -2.3961 -2.3961 -1.4192 -1.4192 -1.1938 -1.1938 -0.3869 -0.3869 -0.1305 -0.1305 0.1863 0.1863 0.7728 0.7728 0.9865 0.9865 1.3674 1.3674 1.5455 1.5455 1.9707 1.9707 2.1428 2.1428 2.5280 2.5280 2.7650 2.7650 2.8727 2.8727 3.0043 3.0043 3.2550 3.2550 3.3971 3.3971 3.4880 3.4880 3.5931 3.5931 3.6672 3.6672 3.7484 3.7484 3.7857 3.7857 3.9028 3.9028 4.0320 4.0320 4.0771 4.0771 4.3470 4.3470 4.5751 4.5751 8.9925 8.9925 10.3476 10.3476 10.9481 10.9481 11.7404 11.7404 12.4446 12.4446 12.7671 12.7671 13.2661 13.2661 13.7197 13.7197 13.9674 13.9674 14.2270 14.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4725-0.0160 ( 12200 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8258 -15.8258 -15.8225 -15.8225 -15.6637 -15.6637 -15.6558 -15.6558 -15.6373 -15.6373 -15.6287 -15.6287 -14.1442 -14.1442 -13.5192 -13.5192 -13.3834 -13.3834 -12.9259 -12.9259 -12.5491 -12.5491 -12.3439 -12.3439 -12.2975 -12.2975 -12.1633 -12.1633 -11.9132 -11.9132 -11.4991 -11.4991 -4.5388 -4.5388 -3.3538 -3.3538 -2.6471 -2.6471 -1.5851 -1.5851 -0.6622 -0.6622 -0.2563 -0.2563 -0.1284 -0.1284 0.1874 0.1874 0.4784 0.4784 0.9922 0.9922 1.3598 1.3598 1.6658 1.6658 2.0046 2.0046 2.3106 2.3106 2.6391 2.6391 2.7195 2.7195 2.8770 2.8770 2.9698 2.9698 3.2153 3.2153 3.2993 3.2993 3.4847 3.4847 3.5509 3.5509 3.6367 3.6367 3.7647 3.7647 3.8525 3.8525 3.9648 3.9648 4.0095 4.0095 4.1269 4.1269 4.3182 4.3182 4.5713 4.5713 8.9681 8.9681 9.8852 9.8852 10.9706 10.9706 11.7776 11.7776 12.6365 12.6365 12.8722 12.8722 13.2007 13.2007 13.7766 13.7766 13.9178 13.9178 14.3289 14.3289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4725-0.6530 ( 12210 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8256 -15.8256 -15.8229 -15.8229 -15.6652 -15.6652 -15.6520 -15.6520 -15.6432 -15.6432 -15.6246 -15.6246 -14.0759 -14.0759 -13.6581 -13.6581 -13.3208 -13.3208 -13.0555 -13.0555 -12.4865 -12.4865 -12.4580 -12.4580 -12.1660 -12.1660 -11.9221 -11.9221 -11.8428 -11.8428 -11.7444 -11.7444 -4.3994 -4.3994 -3.6688 -3.6688 -2.6220 -2.6220 -1.7121 -1.7121 -0.6017 -0.6017 -0.2155 -0.2155 0.0759 0.0759 0.4136 0.4136 0.6097 0.6097 0.9810 0.9810 1.3255 1.3255 1.5072 1.5072 1.9844 1.9844 2.2645 2.2645 2.5464 2.5464 2.6580 2.6580 2.8392 2.8392 3.1262 3.1262 3.1460 3.1460 3.3237 3.3237 3.4392 3.4392 3.4748 3.4748 3.5842 3.5842 3.6320 3.6320 3.9297 3.9297 4.0113 4.0113 4.0827 4.0827 4.1978 4.1978 4.4119 4.4119 4.4807 4.4807 9.1537 9.1537 9.6044 9.6044 11.0181 11.0181 11.3523 11.3523 12.8145 12.8145 12.9151 12.9151 13.2896 13.2896 13.7262 13.7262 14.1818 14.1818 14.4367 14.4367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4725-0.4406 ( 12185 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8264 -15.8264 -15.8222 -15.8222 -15.6664 -15.6664 -15.6513 -15.6513 -15.6428 -15.6428 -15.6246 -15.6246 -14.0231 -14.0231 -13.7527 -13.7527 -13.3262 -13.3262 -12.9705 -12.9705 -12.5035 -12.5035 -12.3939 -12.3939 -12.1901 -12.1901 -12.1210 -12.1210 -11.8877 -11.8877 -11.5501 -11.5501 -4.8284 -4.8284 -3.0242 -3.0242 -2.6136 -2.6136 -1.6307 -1.6307 -0.6914 -0.6914 -0.4605 -0.4605 0.0699 0.0699 0.3236 0.3236 0.6681 0.6681 1.2726 1.2726 1.3124 1.3124 1.4798 1.4798 1.7963 1.7963 2.1320 2.1320 2.4873 2.4873 2.5238 2.5238 2.9385 2.9385 3.0970 3.0970 3.2343 3.2343 3.3175 3.3175 3.5246 3.5246 3.5517 3.5517 3.6119 3.6119 3.7101 3.7101 3.7769 3.7769 3.9197 3.9197 4.1202 4.1202 4.1659 4.1659 4.3873 4.3873 4.5321 4.5321 9.1074 9.1074 10.0901 10.0901 11.0026 11.0026 11.3264 11.3264 12.5206 12.5206 13.0261 13.0261 13.2050 13.2050 13.9148 13.9148 14.0658 14.0658 14.2627 14.2627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3590 0.0761 ( 12218 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8254 -15.8254 -15.8219 -15.8219 -15.6654 -15.6654 -15.6523 -15.6523 -15.6398 -15.6398 -15.6251 -15.6251 -14.2419 -14.2419 -13.4331 -13.4331 -13.2874 -13.2874 -12.8438 -12.8438 -12.5386 -12.5386 -12.4592 -12.4592 -12.4244 -12.4244 -12.1173 -12.1173 -11.8936 -11.8936 -11.5216 -11.5216 -4.6050 -4.6050 -3.2336 -3.2336 -2.4731 -2.4731 -1.3503 -1.3503 -1.1785 -1.1785 -0.4472 -0.4472 -0.1945 -0.1945 0.0969 0.0969 0.9365 0.9365 1.2475 1.2475 1.4144 1.4144 1.5249 1.5249 1.9567 1.9567 2.3016 2.3016 2.5036 2.5036 2.6640 2.6640 2.7550 2.7550 3.1179 3.1179 3.2840 3.2840 3.3847 3.3847 3.3983 3.3983 3.4940 3.4940 3.6339 3.6339 3.7541 3.7541 3.8245 3.8245 3.9138 3.9138 3.9815 3.9815 4.2421 4.2421 4.2946 4.2946 4.5297 4.5297 8.6446 8.6446 10.6179 10.6179 10.9966 10.9966 11.5791 11.5791 12.7581 12.7581 13.0596 13.0596 13.2284 13.2284 13.5234 13.5234 14.0441 14.0441 14.2164 14.2164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3590 0.2884 ( 12198 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8255 -15.8255 -15.8220 -15.8220 -15.6634 -15.6634 -15.6565 -15.6565 -15.6328 -15.6328 -15.6304 -15.6304 -14.1068 -14.1068 -13.6650 -13.6650 -13.3493 -13.3493 -12.8617 -12.8617 -12.5160 -12.5160 -12.4517 -12.4517 -12.1931 -12.1931 -12.1147 -12.1147 -11.9364 -11.9364 -11.5379 -11.5379 -4.6219 -4.6219 -3.4628 -3.4628 -2.4649 -2.4649 -1.4098 -1.4098 -0.8244 -0.8244 -0.4427 -0.4427 -0.1377 -0.1377 0.1891 0.1891 0.8223 0.8223 1.0092 1.0092 1.4252 1.4252 1.5479 1.5479 2.0913 2.0913 2.3481 2.3481 2.5095 2.5095 2.6540 2.6540 2.8203 2.8203 3.0554 3.0554 3.1848 3.1848 3.2941 3.2941 3.4413 3.4413 3.5328 3.5328 3.6509 3.6509 3.7554 3.7554 3.8728 3.8728 3.9790 3.9790 4.0488 4.0488 4.1949 4.1949 4.2610 4.2610 4.4265 4.4265 8.9129 8.9129 10.0778 10.0778 10.8797 10.8797 11.7043 11.7043 12.8654 12.8654 13.1742 13.1742 13.3486 13.3486 13.6603 13.6603 13.9000 13.9000 13.9657 13.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3590-0.3485 ( 12213 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8251 -15.8251 -15.8225 -15.8225 -15.6640 -15.6640 -15.6548 -15.6548 -15.6376 -15.6376 -15.6265 -15.6265 -14.0350 -14.0350 -13.7519 -13.7519 -13.3564 -13.3564 -12.9806 -12.9806 -12.4835 -12.4835 -12.3613 -12.3613 -12.2375 -12.2375 -11.9396 -11.9396 -11.8437 -11.8437 -11.7367 -11.7367 -4.3950 -4.3950 -3.7970 -3.7970 -2.5985 -2.5985 -1.4913 -1.4913 -0.6070 -0.6070 -0.4183 -0.4183 0.0647 0.0647 0.3481 0.3481 0.7319 0.7319 1.0144 1.0144 1.1722 1.1722 1.7561 1.7561 2.1174 2.1174 2.2672 2.2672 2.4650 2.4650 2.6988 2.6988 2.7864 2.7864 2.9951 2.9951 3.1660 3.1660 3.3341 3.3341 3.4351 3.4351 3.4898 3.4898 3.6269 3.6269 3.7609 3.7609 3.8927 3.8927 3.9738 3.9738 4.0701 4.0701 4.1713 4.1713 4.3123 4.3123 4.4392 4.4392 9.1061 9.1061 9.6839 9.6839 10.8642 10.8642 11.5116 11.5116 12.8676 12.8676 13.0942 13.0942 13.5354 13.5354 13.7616 13.7616 14.0555 14.0555 14.1848 14.1848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3590-0.1362 ( 12209 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8249 -15.8249 -15.8224 -15.8224 -15.6651 -15.6651 -15.6517 -15.6517 -15.6418 -15.6418 -15.6237 -15.6237 -14.2115 -14.2115 -13.4507 -13.4507 -13.2894 -13.2894 -13.0678 -13.0678 -12.4749 -12.4749 -12.3771 -12.3771 -12.2200 -12.2200 -12.1813 -12.1813 -11.8416 -11.8416 -11.6404 -11.6404 -4.4085 -4.4085 -3.5695 -3.5695 -2.5836 -2.5836 -1.5969 -1.5969 -0.8196 -0.8196 -0.2882 -0.2882 -0.0417 -0.0417 0.1720 0.1720 0.8090 0.8090 1.1493 1.1493 1.4558 1.4558 1.6665 1.6665 1.9046 1.9046 2.2028 2.2028 2.3245 2.3245 2.7515 2.7515 2.9717 2.9717 3.0401 3.0401 3.1966 3.1966 3.3117 3.3117 3.4661 3.4661 3.4971 3.4971 3.6040 3.6040 3.6690 3.6690 3.8063 3.8063 4.0353 4.0353 4.0971 4.0971 4.1131 4.1131 4.3209 4.3209 4.5460 4.5460 8.7199 8.7199 10.3039 10.3039 11.0638 11.0638 11.2827 11.2827 12.8246 12.8246 13.0385 13.0385 13.3442 13.3442 13.7676 13.7676 14.0616 14.0616 14.3219 14.3219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1512-0.0000 ( 12218 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8223 -15.8223 -15.8208 -15.8208 -15.6609 -15.6609 -15.6500 -15.6500 -15.6411 -15.6411 -15.6222 -15.6222 -14.4615 -14.4615 -13.3933 -13.3933 -13.0555 -13.0555 -12.9044 -12.9044 -12.5010 -12.5010 -12.4632 -12.4632 -12.3100 -12.3100 -12.0757 -12.0757 -11.8458 -11.8458 -11.6871 -11.6871 -4.4002 -4.4002 -3.8054 -3.8054 -2.8873 -2.8873 -1.3008 -1.3008 -0.8067 -0.8067 -0.6210 -0.6210 -0.0547 -0.0547 -0.0181 -0.0181 0.9306 0.9306 1.2959 1.2959 1.6318 1.6318 1.8226 1.8226 2.0521 2.0521 2.0735 2.0735 2.5657 2.5657 2.5847 2.5847 3.0797 3.0797 3.1656 3.1656 3.2688 3.2688 3.3063 3.3063 3.4787 3.4787 3.5406 3.5406 3.6511 3.6511 3.7727 3.7727 3.9335 3.9335 3.9898 3.9898 4.0837 4.0837 4.1179 4.1179 4.3186 4.3186 4.6367 4.6367 7.9352 7.9352 10.6187 10.6187 10.6413 10.6413 11.5572 11.5572 12.7126 12.7126 13.1395 13.1395 13.2097 13.2097 13.4101 13.4101 13.9665 13.9665 14.1833 14.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1512 0.2123 ( 12204 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8226 -15.8226 -15.8209 -15.8209 -15.6605 -15.6605 -15.6522 -15.6522 -15.6379 -15.6379 -15.6248 -15.6248 -14.3572 -14.3572 -13.6470 -13.6470 -13.0757 -13.0757 -12.9286 -12.9286 -12.4832 -12.4832 -12.3729 -12.3729 -12.1873 -12.1873 -12.0306 -12.0306 -11.8844 -11.8844 -11.6868 -11.6868 -4.5033 -4.5033 -4.1109 -4.1109 -2.5677 -2.5677 -1.2990 -1.2990 -0.8780 -0.8780 -0.3710 -0.3710 -0.0330 -0.0330 0.0975 0.0975 0.9510 0.9510 1.0928 1.0928 1.5633 1.5633 1.7122 1.7122 2.0439 2.0439 2.2568 2.2568 2.5392 2.5392 2.8825 2.8825 2.9305 2.9305 3.0891 3.0891 3.1602 3.1602 3.3107 3.3107 3.4581 3.4581 3.5755 3.5755 3.6655 3.6655 3.7866 3.7866 3.8958 3.8958 3.9772 3.9772 4.0706 4.0706 4.1517 4.1517 4.2928 4.2928 4.5194 4.5194 8.2810 8.2810 10.0572 10.0572 10.8445 10.8445 11.3898 11.3898 12.8938 12.8938 13.0334 13.0334 13.3945 13.3945 13.6202 13.6202 13.8483 13.8483 14.0193 14.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1512-0.4246 ( 12216 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8228 -15.8228 -15.8211 -15.8211 -15.6590 -15.6590 -15.6553 -15.6553 -15.6319 -15.6319 -15.6304 -15.6304 -14.0631 -14.0631 -14.0612 -14.0612 -13.0051 -13.0051 -13.0027 -13.0027 -12.4586 -12.4586 -12.4490 -12.4490 -11.9664 -11.9664 -11.9644 -11.9644 -11.8199 -11.8199 -11.8189 -11.8189 -4.4777 -4.4777 -4.4757 -4.4757 -1.9557 -1.9557 -1.9174 -1.9174 -0.4570 -0.4570 -0.4297 -0.4297 0.2515 0.2515 0.2739 0.2739 0.7495 0.7495 0.7643 0.7643 1.5885 1.5885 1.6292 1.6292 2.3445 2.3445 2.3460 2.3460 2.6449 2.6449 2.6508 2.6508 2.8659 2.8659 2.8686 2.8686 3.2282 3.2282 3.2300 3.2300 3.5529 3.5529 3.5631 3.5631 3.7576 3.7576 3.7594 3.7594 3.9491 3.9491 3.9498 3.9498 4.1237 4.1237 4.1258 4.1258 4.3106 4.3106 4.3114 4.3114 9.0829 9.0829 9.0990 9.0990 11.1339 11.1339 11.1707 11.1707 12.9766 12.9766 13.0262 13.0262 13.5816 13.5816 13.6139 13.6139 13.8120 13.8120 13.8726 13.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1512-0.2123 ( 12204 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8226 -15.8226 -15.8209 -15.8209 -15.6605 -15.6605 -15.6522 -15.6522 -15.6379 -15.6379 -15.6248 -15.6248 -14.3572 -14.3572 -13.6470 -13.6470 -13.0757 -13.0757 -12.9286 -12.9286 -12.4832 -12.4832 -12.3728 -12.3728 -12.1873 -12.1873 -12.0306 -12.0306 -11.8844 -11.8844 -11.6868 -11.6868 -4.5033 -4.5033 -4.1109 -4.1109 -2.5677 -2.5677 -1.2990 -1.2990 -0.8780 -0.8780 -0.3710 -0.3710 -0.0330 -0.0330 0.0975 0.0975 0.9510 0.9510 1.0928 1.0928 1.5633 1.5633 1.7122 1.7122 2.0439 2.0439 2.2568 2.2568 2.5392 2.5392 2.8825 2.8825 2.9305 2.9305 3.0891 3.0891 3.1602 3.1602 3.3107 3.3107 3.4581 3.4581 3.5755 3.5755 3.6655 3.6655 3.7866 3.7866 3.8958 3.8958 3.9772 3.9772 4.0706 4.0706 4.1517 4.1517 4.2928 4.2928 4.5194 4.5194 8.2810 8.2810 10.0572 10.0572 10.8444 10.8444 11.3898 11.3898 12.8938 12.8938 13.0334 13.0334 13.3945 13.3945 13.6202 13.6202 13.8483 13.8483 14.0193 14.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1135-0.1522 ( 12218 PWs) bands (ev): -43.7376 -43.7376 -43.7375 -43.7375 -15.8264 -15.8264 -15.8213 -15.8213 -15.6647 -15.6647 -15.6545 -15.6545 -15.6349 -15.6349 -15.6296 -15.6296 -14.2438 -14.2438 -13.6071 -13.6071 -13.3044 -13.3044 -12.5761 -12.5761 -12.5499 -12.5499 -12.4568 -12.4568 -12.4269 -12.4269 -12.1970 -12.1970 -11.8581 -11.8581 -11.4520 -11.4520 -4.9008 -4.9008 -3.2792 -3.2792 -2.5394 -2.5394 -1.2174 -1.2174 -0.9238 -0.9238 -0.4563 -0.4563 -0.1752 -0.1752 0.0037 0.0037 0.7552 0.7552 1.0482 1.0482 1.4258 1.4258 1.6188 1.6188 2.0806 2.0806 2.3513 2.3513 2.5681 2.5681 2.6355 2.6355 2.8564 2.8564 3.0118 3.0118 3.1224 3.1224 3.4780 3.4780 3.6185 3.6185 3.6537 3.6537 3.6884 3.6884 3.7368 3.7368 3.8330 3.8330 3.9179 3.9179 4.0394 4.0394 4.1334 4.1334 4.3672 4.3672 4.6032 4.6032 8.5902 8.5902 10.2302 10.2302 10.7525 10.7525 11.8295 11.8295 12.4914 12.4914 12.9159 12.9159 13.1181 13.1181 13.7336 13.7336 13.8528 13.8528 14.2275 14.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1135 0.0601 ( 12217 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8255 -15.8255 -15.8223 -15.8223 -15.6651 -15.6651 -15.6520 -15.6520 -15.6415 -15.6415 -15.6242 -15.6242 -14.2671 -14.2671 -13.4567 -13.4567 -13.4152 -13.4152 -12.8329 -12.8329 -12.4823 -12.4823 -12.4546 -12.4546 -12.2377 -12.2377 -12.0862 -12.0862 -11.8537 -11.8537 -11.5955 -11.5955 -4.6361 -4.6361 -3.5466 -3.5466 -2.8197 -2.8197 -1.3161 -1.3161 -0.7351 -0.7351 -0.3072 -0.3072 -0.0035 -0.0035 0.0895 0.0895 0.5668 0.5668 1.2380 1.2380 1.3572 1.3572 1.5441 1.5441 2.0843 2.0843 2.3334 2.3334 2.6170 2.6170 2.6484 2.6484 2.8485 2.8485 3.0179 3.0179 3.1615 3.1615 3.3426 3.3426 3.4447 3.4447 3.6778 3.6778 3.6881 3.6881 3.7193 3.7193 3.7683 3.7683 4.0507 4.0507 4.1105 4.1105 4.2343 4.2343 4.3821 4.3821 4.5969 4.5969 8.5518 8.5518 9.9279 9.9279 10.8328 10.8328 11.4388 11.4388 12.8008 12.8008 12.8804 12.8804 13.2521 13.2521 13.8155 13.8155 13.9531 13.9531 14.2889 14.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1135-0.5769 ( 12205 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8255 -15.8255 -15.8227 -15.8227 -15.6652 -15.6652 -15.6523 -15.6523 -15.6420 -15.6420 -15.6232 -15.6232 -14.1536 -14.1536 -13.7051 -13.7051 -13.3772 -13.3772 -12.9012 -12.9012 -12.4946 -12.4946 -12.3800 -12.3800 -12.1145 -12.1145 -11.9388 -11.9388 -11.8435 -11.8435 -11.7479 -11.7479 -4.6715 -4.6715 -3.7064 -3.7064 -2.8214 -2.8214 -1.3166 -1.3166 -0.6453 -0.6453 -0.1595 -0.1595 0.0352 0.0352 0.3446 0.3446 0.5735 0.5735 1.1393 1.1393 1.1674 1.1674 1.6288 1.6288 2.0019 2.0019 2.3104 2.3104 2.5760 2.5760 2.7078 2.7078 2.8201 2.8201 3.0724 3.0724 3.1051 3.1051 3.2096 3.2096 3.4701 3.4701 3.6053 3.6053 3.6398 3.6398 3.7392 3.7392 3.9383 3.9383 3.9927 3.9927 4.1420 4.1420 4.3490 4.3490 4.3864 4.3864 4.4705 4.4705 8.8489 8.8489 9.6590 9.6590 10.6937 10.6937 11.2446 11.2446 12.7067 12.7067 12.9674 12.9674 13.5186 13.5186 13.6681 13.6681 14.2130 14.2130 14.2924 14.2924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1135-0.3645 ( 12210 PWs) bands (ev): -43.7376 -43.7376 -43.7375 -43.7375 -15.8266 -15.8266 -15.8215 -15.8215 -15.6654 -15.6654 -15.6535 -15.6535 -15.6375 -15.6375 -15.6272 -15.6272 -14.1118 -14.1118 -13.7777 -13.7777 -13.3965 -13.3965 -12.6902 -12.6902 -12.5066 -12.5066 -12.3683 -12.3683 -12.2990 -12.2990 -12.1280 -12.1280 -11.8593 -11.8593 -11.5092 -11.5092 -4.9429 -4.9429 -3.3797 -3.3797 -2.7013 -2.7013 -1.0987 -1.0987 -0.6584 -0.6584 -0.4112 -0.4112 -0.1608 -0.1608 0.1116 0.1116 0.7019 0.7019 0.9699 0.9699 1.4901 1.4901 1.6065 1.6065 2.1242 2.1242 2.1941 2.1941 2.4392 2.4392 2.6919 2.6919 2.8277 2.8277 3.1022 3.1022 3.1592 3.1592 3.3070 3.3070 3.4638 3.4638 3.6573 3.6573 3.6813 3.6813 3.8207 3.8207 3.8704 3.8704 3.9540 3.9540 4.0921 4.0921 4.1705 4.1705 4.4037 4.4037 4.5235 4.5235 8.8409 8.8409 9.9914 9.9914 10.5724 10.5724 11.5437 11.5437 12.5761 12.5761 13.0590 13.0590 13.2555 13.2555 13.8516 13.8516 13.9469 13.9469 14.1657 14.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3214-0.2283 ( 12195 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8265 -15.8265 -15.8220 -15.8220 -15.6648 -15.6648 -15.6556 -15.6556 -15.6361 -15.6361 -15.6291 -15.6291 -14.1092 -14.1092 -13.6526 -13.6526 -13.2969 -13.2969 -12.8326 -12.8326 -12.5481 -12.5481 -12.4586 -12.4586 -12.3098 -12.3098 -12.1525 -12.1525 -11.9458 -11.9458 -11.4213 -11.4213 -4.8768 -4.8768 -2.9042 -2.9042 -2.3961 -2.3961 -1.4192 -1.4192 -1.1938 -1.1938 -0.3869 -0.3869 -0.1305 -0.1305 0.1863 0.1863 0.7728 0.7728 0.9865 0.9865 1.3674 1.3674 1.5455 1.5455 1.9707 1.9707 2.1428 2.1428 2.5280 2.5280 2.7650 2.7650 2.8727 2.8727 3.0043 3.0043 3.2550 3.2550 3.3971 3.3971 3.4880 3.4880 3.5931 3.5931 3.6672 3.6672 3.7484 3.7484 3.7857 3.7857 3.9028 3.9028 4.0320 4.0320 4.0771 4.0771 4.3470 4.3470 4.5751 4.5751 8.9925 8.9925 10.3476 10.3476 10.9481 10.9481 11.7403 11.7403 12.4446 12.4446 12.7671 12.7671 13.2661 13.2661 13.7197 13.7197 13.9674 13.9674 14.2270 14.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3214-0.0160 ( 12200 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8258 -15.8258 -15.8225 -15.8225 -15.6637 -15.6637 -15.6558 -15.6558 -15.6373 -15.6373 -15.6287 -15.6287 -14.1442 -14.1442 -13.5192 -13.5192 -13.3834 -13.3834 -12.9259 -12.9259 -12.5491 -12.5491 -12.3439 -12.3439 -12.2975 -12.2975 -12.1633 -12.1633 -11.9132 -11.9132 -11.4991 -11.4991 -4.5388 -4.5388 -3.3538 -3.3538 -2.6471 -2.6471 -1.5851 -1.5851 -0.6622 -0.6622 -0.2563 -0.2563 -0.1284 -0.1284 0.1874 0.1874 0.4784 0.4784 0.9922 0.9922 1.3598 1.3598 1.6658 1.6658 2.0046 2.0046 2.3106 2.3106 2.6391 2.6391 2.7195 2.7195 2.8770 2.8770 2.9698 2.9698 3.2153 3.2153 3.2993 3.2993 3.4847 3.4847 3.5509 3.5509 3.6367 3.6367 3.7647 3.7647 3.8525 3.8525 3.9648 3.9648 4.0095 4.0095 4.1269 4.1269 4.3182 4.3182 4.5713 4.5713 8.9681 8.9681 9.8853 9.8853 10.9706 10.9706 11.7776 11.7776 12.6365 12.6365 12.8722 12.8722 13.2007 13.2007 13.7766 13.7766 13.9178 13.9178 14.3289 14.3289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3214-0.6530 ( 12210 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8256 -15.8256 -15.8229 -15.8229 -15.6652 -15.6652 -15.6520 -15.6520 -15.6432 -15.6432 -15.6246 -15.6246 -14.0759 -14.0759 -13.6581 -13.6581 -13.3208 -13.3208 -13.0555 -13.0555 -12.4865 -12.4865 -12.4580 -12.4580 -12.1660 -12.1660 -11.9221 -11.9221 -11.8428 -11.8428 -11.7444 -11.7444 -4.3994 -4.3994 -3.6687 -3.6687 -2.6220 -2.6220 -1.7121 -1.7121 -0.6017 -0.6017 -0.2155 -0.2155 0.0759 0.0759 0.4136 0.4136 0.6097 0.6097 0.9810 0.9810 1.3255 1.3255 1.5072 1.5072 1.9844 1.9844 2.2645 2.2645 2.5464 2.5464 2.6580 2.6580 2.8392 2.8392 3.1262 3.1262 3.1460 3.1460 3.3237 3.3237 3.4392 3.4392 3.4748 3.4748 3.5842 3.5842 3.6320 3.6320 3.9297 3.9297 4.0113 4.0113 4.0827 4.0827 4.1978 4.1978 4.4119 4.4119 4.4807 4.4807 9.1537 9.1537 9.6044 9.6044 11.0181 11.0181 11.3523 11.3523 12.8145 12.8145 12.9151 12.9151 13.2896 13.2896 13.7262 13.7262 14.1818 14.1818 14.4367 14.4367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3214-0.4406 ( 12185 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8264 -15.8264 -15.8222 -15.8222 -15.6664 -15.6664 -15.6513 -15.6513 -15.6428 -15.6428 -15.6246 -15.6246 -14.0231 -14.0231 -13.7527 -13.7527 -13.3262 -13.3262 -12.9705 -12.9705 -12.5035 -12.5035 -12.3939 -12.3939 -12.1901 -12.1901 -12.1210 -12.1210 -11.8877 -11.8877 -11.5501 -11.5501 -4.8284 -4.8284 -3.0242 -3.0242 -2.6136 -2.6136 -1.6307 -1.6307 -0.6914 -0.6914 -0.4605 -0.4605 0.0699 0.0699 0.3236 0.3236 0.6681 0.6681 1.2726 1.2726 1.3124 1.3124 1.4798 1.4798 1.7963 1.7963 2.1320 2.1320 2.4873 2.4873 2.5238 2.5238 2.9385 2.9385 3.0970 3.0970 3.2343 3.2343 3.3175 3.3175 3.5246 3.5246 3.5517 3.5517 3.6119 3.6119 3.7101 3.7101 3.7769 3.7769 3.9197 3.9197 4.1202 4.1202 4.1659 4.1659 4.3873 4.3873 4.5321 4.5321 9.1074 9.1074 10.0901 10.0901 11.0026 11.0026 11.3264 11.3264 12.5206 12.5206 13.0261 13.0261 13.2050 13.2050 13.9148 13.9148 14.0658 14.0658 14.2627 14.2627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5293-0.3044 ( 12195 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8260 -15.8260 -15.8228 -15.8228 -15.6662 -15.6662 -15.6537 -15.6537 -15.6401 -15.6401 -15.6258 -15.6258 -13.9494 -13.9494 -13.6767 -13.6767 -13.2062 -13.2062 -13.0015 -13.0015 -12.5400 -12.5400 -12.4965 -12.4965 -12.3653 -12.3653 -12.2417 -12.2417 -11.9109 -11.9109 -11.4611 -11.4611 -4.5557 -4.5557 -2.3959 -2.3959 -2.2245 -2.2245 -2.0191 -2.0191 -1.3077 -1.3077 -0.4537 -0.4537 -0.0008 -0.0008 0.1531 0.1531 0.8708 0.8708 0.9657 0.9657 1.4129 1.4129 1.5267 1.5267 1.7861 1.7861 2.2201 2.2201 2.2784 2.2784 2.8316 2.8316 2.9129 2.9129 3.1118 3.1118 3.2212 3.2212 3.3838 3.3838 3.4048 3.4048 3.4520 3.4520 3.5145 3.5145 3.5885 3.5885 3.6931 3.6931 3.9648 3.9648 4.0478 4.0478 4.0959 4.0959 4.2978 4.2978 4.4629 4.4629 9.2832 9.2832 10.6563 10.6563 11.5113 11.5113 11.5763 11.5763 12.3310 12.3310 13.3082 13.3082 13.3382 13.3382 13.6193 13.6193 13.8352 13.8352 14.2290 14.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5293-0.0921 ( 12203 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8254 -15.8254 -15.8234 -15.8234 -15.6627 -15.6627 -15.6594 -15.6594 -15.6334 -15.6334 -15.6305 -15.6305 -13.9314 -13.9314 -13.5476 -13.5476 -13.2943 -13.2943 -13.2464 -13.2464 -12.5493 -12.5493 -12.4207 -12.4207 -12.2000 -12.2000 -12.0761 -12.0761 -12.0676 -12.0676 -11.5117 -11.5117 -4.3267 -4.3267 -2.8409 -2.8409 -2.3502 -2.3502 -2.2640 -2.2640 -0.7877 -0.7877 -0.3803 -0.3803 0.1666 0.1666 0.3086 0.3086 0.4483 0.4483 0.9928 0.9928 1.2937 1.2937 1.5439 1.5439 2.0816 2.0816 2.0971 2.0971 2.4955 2.4955 2.7575 2.7575 2.8632 2.8632 3.0306 3.0306 3.1512 3.1512 3.2426 3.2426 3.4580 3.4580 3.4634 3.4634 3.5396 3.5396 3.6770 3.6770 3.8499 3.8499 3.9614 3.9614 4.0049 4.0049 4.1958 4.1958 4.2519 4.2519 4.4185 4.4185 9.4010 9.4010 10.1084 10.1084 11.2870 11.2870 11.7281 11.7281 12.6527 12.6527 13.2473 13.2473 13.3269 13.3269 13.6352 13.6352 14.0487 14.0487 14.2056 14.2056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5293-0.7291 ( 12222 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8253 -15.8253 -15.8234 -15.8234 -15.6643 -15.6643 -15.6563 -15.6563 -15.6380 -15.6380 -15.6275 -15.6275 -13.8443 -13.8443 -13.6319 -13.6319 -13.3165 -13.3165 -13.3071 -13.3071 -12.5547 -12.5547 -12.3526 -12.3526 -12.2937 -12.2937 -11.9482 -11.9482 -11.8632 -11.8632 -11.7307 -11.7307 -3.7698 -3.7698 -3.7100 -3.7100 -2.4463 -2.4463 -2.1639 -2.1639 -0.4566 -0.4566 -0.3162 -0.3162 -0.0563 -0.0563 0.4076 0.4076 0.7619 0.7619 0.9406 0.9406 1.1844 1.1844 1.5970 1.5970 1.9585 1.9585 2.2708 2.2708 2.5158 2.5158 2.5809 2.5809 2.8228 2.8228 3.0480 3.0480 3.1145 3.1145 3.2439 3.2439 3.4221 3.4221 3.4408 3.4408 3.5347 3.5347 3.7191 3.7191 3.8923 3.8923 3.9390 3.9390 4.0377 4.0377 4.1164 4.1164 4.3406 4.3406 4.4173 4.4173 9.5429 9.5429 9.7946 9.7946 11.0747 11.0747 11.7043 11.7043 12.9826 12.9826 13.1325 13.1325 13.2883 13.2883 13.5656 13.5656 14.2825 14.2825 14.5521 14.5521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5293-0.5168 ( 12222 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8259 -15.8259 -15.8228 -15.8228 -15.6663 -15.6663 -15.6521 -15.6521 -15.6426 -15.6426 -15.6249 -15.6249 -13.8532 -13.8532 -13.7594 -13.7594 -13.1821 -13.1821 -13.1746 -13.1746 -12.5018 -12.5018 -12.4593 -12.4593 -12.3245 -12.3245 -12.1592 -12.1592 -11.8467 -11.8467 -11.5864 -11.5864 -4.3634 -4.3634 -2.8210 -2.8210 -2.4589 -2.4589 -2.1441 -2.1441 -0.6051 -0.6051 -0.4478 -0.4478 -0.1402 -0.1402 0.3493 0.3493 0.6973 0.6973 1.1642 1.1642 1.4296 1.4296 1.5132 1.5132 1.7592 1.7592 2.2014 2.2014 2.3204 2.3204 2.6014 2.6014 2.9266 2.9266 3.1258 3.1258 3.2029 3.2029 3.2997 3.2997 3.3805 3.3805 3.4451 3.4451 3.4765 3.4765 3.7565 3.7565 3.8120 3.8120 3.9116 3.9116 4.0345 4.0345 4.0798 4.0798 4.3280 4.3280 4.4461 4.4461 9.3068 9.3068 10.4775 10.4775 11.0929 11.0929 11.6937 11.6937 12.5851 12.5851 13.1253 13.1253 13.3269 13.3269 13.9061 13.9061 14.0113 14.0113 14.1101 14.1101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3023-0.0000 ( 12228 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8254 -15.8254 -15.8226 -15.8226 -15.6661 -15.6661 -15.6521 -15.6521 -15.6414 -15.6414 -15.6245 -15.6245 -14.0845 -14.0845 -13.5038 -13.5038 -13.1595 -13.1595 -13.0084 -13.0084 -12.5415 -12.5415 -12.4887 -12.4887 -12.3602 -12.3602 -12.3559 -12.3559 -11.8548 -11.8548 -11.5123 -11.5123 -4.3027 -4.3027 -3.0507 -3.0507 -2.1729 -2.1729 -1.5880 -1.5880 -1.3841 -1.3841 -0.3005 -0.3005 -0.2673 -0.2673 0.0426 0.0426 1.0103 1.0103 1.0960 1.0960 1.3802 1.3802 1.6938 1.6938 1.7394 1.7394 2.0922 2.0922 2.6488 2.6488 2.7845 2.7845 2.8080 2.8080 3.0697 3.0697 3.1677 3.1677 3.2098 3.2098 3.3121 3.3121 3.4804 3.4804 3.5725 3.5725 3.7154 3.7154 3.7498 3.7498 3.9215 3.9215 3.9938 3.9938 4.1693 4.1693 4.2020 4.2020 4.4738 4.4738 9.0550 9.0550 11.0816 11.0816 11.1500 11.1500 11.6734 11.6734 12.5590 12.5590 13.2634 13.2634 13.3062 13.3062 13.6141 13.6141 13.9475 13.9475 14.1395 14.1395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3023 0.2123 ( 12226 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8253 -15.8253 -15.8229 -15.8229 -15.6651 -15.6651 -15.6551 -15.6551 -15.6380 -15.6380 -15.6262 -15.6262 -13.9979 -13.9979 -13.4860 -13.4860 -13.3440 -13.3440 -13.1551 -13.1551 -12.5032 -12.5032 -12.4565 -12.4565 -12.2539 -12.2539 -12.1724 -12.1724 -11.9024 -11.9024 -11.5836 -11.5836 -4.1794 -4.1794 -3.2672 -3.2672 -2.2446 -2.2446 -2.0326 -2.0326 -0.8512 -0.8512 -0.3875 -0.3875 -0.0276 -0.0276 0.2239 0.2239 0.7608 0.7608 1.2404 1.2404 1.2994 1.2994 1.4200 1.4200 2.0118 2.0118 2.2305 2.2305 2.4561 2.4561 2.6069 2.6069 2.9719 2.9719 3.0387 3.0387 3.1830 3.1830 3.2246 3.2246 3.2700 3.2700 3.5199 3.5199 3.5232 3.5232 3.6456 3.6456 3.8748 3.8748 3.9873 3.9873 4.0391 4.0391 4.1246 4.1246 4.2681 4.2681 4.3877 4.3877 9.1816 9.1816 10.4145 10.4145 11.3124 11.3124 11.5817 11.5817 12.7774 12.7774 13.2560 13.2560 13.5115 13.5115 13.7430 13.7430 13.9565 13.9565 14.1500 14.1500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3023-0.4246 ( 12200 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8246 -15.8246 -15.8236 -15.8236 -15.6618 -15.6618 -15.6600 -15.6600 -15.6316 -15.6316 -15.6310 -15.6310 -13.7546 -13.7546 -13.7509 -13.7509 -13.3137 -13.3137 -13.3103 -13.3103 -12.4869 -12.4869 -12.4864 -12.4864 -12.0644 -12.0644 -12.0604 -12.0604 -11.8078 -11.8078 -11.8050 -11.8050 -3.7959 -3.7959 -3.7921 -3.7921 -2.2290 -2.2290 -2.2084 -2.2084 -0.5249 -0.5249 -0.5086 -0.5086 0.2146 0.2146 0.2438 0.2438 0.9160 0.9160 0.9214 0.9214 1.3100 1.3100 1.3210 1.3210 2.2304 2.2304 2.2306 2.2306 2.5622 2.5622 2.5668 2.5668 2.8499 2.8499 2.8521 2.8521 3.1954 3.1954 3.1966 3.1966 3.4074 3.4074 3.4079 3.4079 3.6087 3.6087 3.6100 3.6100 3.9854 3.9854 3.9855 3.9855 4.1237 4.1237 4.1237 4.1237 4.2821 4.2821 4.2837 4.2837 9.6250 9.6250 9.6377 9.6377 11.3898 11.3898 11.4059 11.4059 13.2280 13.2280 13.2367 13.2367 13.5703 13.5703 13.5886 13.5886 13.9997 13.9997 14.1302 14.1302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3023-0.2123 ( 12226 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8253 -15.8253 -15.8229 -15.8229 -15.6651 -15.6651 -15.6551 -15.6551 -15.6380 -15.6380 -15.6262 -15.6262 -13.9979 -13.9979 -13.4860 -13.4860 -13.3440 -13.3440 -13.1551 -13.1551 -12.5032 -12.5032 -12.4565 -12.4565 -12.2539 -12.2539 -12.1724 -12.1724 -11.9024 -11.9024 -11.5836 -11.5836 -4.1794 -4.1794 -3.2672 -3.2672 -2.2447 -2.2447 -2.0326 -2.0326 -0.8512 -0.8512 -0.3875 -0.3875 -0.0276 -0.0276 0.2239 0.2239 0.7608 0.7608 1.2404 1.2404 1.2994 1.2994 1.4200 1.4200 2.0118 2.0118 2.2305 2.2305 2.4561 2.4561 2.6069 2.6069 2.9719 2.9719 3.0387 3.0387 3.1830 3.1830 3.2246 3.2246 3.2700 3.2700 3.5199 3.5199 3.5232 3.5232 3.6456 3.6456 3.8748 3.8748 3.9873 3.9873 4.0391 4.0391 4.1246 4.1246 4.2681 4.2681 4.3877 4.3877 9.1816 9.1816 10.4145 10.4145 11.3124 11.3124 11.5817 11.5817 12.7774 12.7774 13.2560 13.2560 13.5115 13.5115 13.7430 13.7430 13.9565 13.9565 14.1500 14.1500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0944-0.0761 ( 12218 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8254 -15.8254 -15.8219 -15.8219 -15.6654 -15.6654 -15.6523 -15.6523 -15.6398 -15.6398 -15.6251 -15.6251 -14.2419 -14.2419 -13.4331 -13.4331 -13.2874 -13.2874 -12.8438 -12.8438 -12.5386 -12.5386 -12.4592 -12.4592 -12.4244 -12.4244 -12.1173 -12.1173 -11.8936 -11.8936 -11.5216 -11.5216 -4.6051 -4.6051 -3.2336 -3.2336 -2.4731 -2.4731 -1.3503 -1.3503 -1.1785 -1.1785 -0.4472 -0.4472 -0.1945 -0.1945 0.0969 0.0969 0.9365 0.9365 1.2475 1.2475 1.4144 1.4144 1.5249 1.5249 1.9567 1.9567 2.3016 2.3016 2.5036 2.5036 2.6640 2.6640 2.7550 2.7550 3.1179 3.1179 3.2840 3.2840 3.3847 3.3847 3.3983 3.3983 3.4940 3.4940 3.6339 3.6339 3.7541 3.7541 3.8245 3.8245 3.9138 3.9138 3.9815 3.9815 4.2421 4.2421 4.2946 4.2946 4.5297 4.5297 8.6446 8.6446 10.6179 10.6179 10.9966 10.9966 11.5791 11.5791 12.7581 12.7581 13.0596 13.0596 13.2284 13.2284 13.5234 13.5234 14.0441 14.0441 14.2164 14.2164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0944 0.1362 ( 12209 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8249 -15.8249 -15.8224 -15.8224 -15.6651 -15.6651 -15.6517 -15.6517 -15.6418 -15.6418 -15.6237 -15.6237 -14.2115 -14.2115 -13.4507 -13.4507 -13.2894 -13.2894 -13.0678 -13.0678 -12.4749 -12.4749 -12.3771 -12.3771 -12.2200 -12.2200 -12.1813 -12.1813 -11.8416 -11.8416 -11.6404 -11.6404 -4.4085 -4.4085 -3.5695 -3.5695 -2.5836 -2.5836 -1.5969 -1.5969 -0.8196 -0.8196 -0.2882 -0.2882 -0.0417 -0.0417 0.1720 0.1720 0.8090 0.8090 1.1493 1.1493 1.4558 1.4558 1.6665 1.6665 1.9046 1.9046 2.2028 2.2028 2.3245 2.3245 2.7515 2.7515 2.9717 2.9717 3.0401 3.0401 3.1966 3.1966 3.3117 3.3117 3.4661 3.4661 3.4971 3.4971 3.6040 3.6040 3.6690 3.6690 3.8063 3.8063 4.0353 4.0353 4.0971 4.0971 4.1131 4.1131 4.3209 4.3209 4.5460 4.5460 8.7199 8.7199 10.3039 10.3039 11.0638 11.0638 11.2827 11.2827 12.8246 12.8246 13.0385 13.0385 13.3442 13.3442 13.7676 13.7676 14.0616 14.0616 14.3219 14.3219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0944-0.5007 ( 12213 PWs) bands (ev): -43.7377 -43.7377 -43.7375 -43.7375 -15.8251 -15.8251 -15.8225 -15.8225 -15.6640 -15.6640 -15.6548 -15.6548 -15.6376 -15.6376 -15.6265 -15.6265 -14.0350 -14.0350 -13.7519 -13.7519 -13.3564 -13.3564 -12.9806 -12.9806 -12.4835 -12.4835 -12.3613 -12.3613 -12.2375 -12.2375 -11.9396 -11.9396 -11.8437 -11.8437 -11.7367 -11.7367 -4.3950 -4.3950 -3.7970 -3.7970 -2.5985 -2.5985 -1.4913 -1.4913 -0.6070 -0.6070 -0.4183 -0.4183 0.0647 0.0647 0.3481 0.3481 0.7319 0.7319 1.0144 1.0144 1.1722 1.1722 1.7561 1.7561 2.1174 2.1174 2.2672 2.2672 2.4650 2.4650 2.6988 2.6988 2.7864 2.7864 2.9951 2.9951 3.1660 3.1660 3.3341 3.3341 3.4351 3.4351 3.4898 3.4898 3.6269 3.6269 3.7609 3.7609 3.8927 3.8927 3.9738 3.9738 4.0701 4.0701 4.1714 4.1714 4.3123 4.3123 4.4392 4.4392 9.1061 9.1061 9.6840 9.6840 10.8642 10.8642 11.5116 11.5116 12.8676 12.8676 13.0942 13.0942 13.5354 13.5354 13.7616 13.7616 14.0555 14.0555 14.1848 14.1848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0944-0.2884 ( 12198 PWs) bands (ev): -43.7376 -43.7376 -43.7376 -43.7376 -15.8255 -15.8255 -15.8220 -15.8220 -15.6634 -15.6634 -15.6565 -15.6565 -15.6328 -15.6328 -15.6304 -15.6304 -14.1068 -14.1068 -13.6650 -13.6650 -13.3493 -13.3493 -12.8617 -12.8617 -12.5160 -12.5160 -12.4517 -12.4517 -12.1931 -12.1931 -12.1147 -12.1147 -11.9364 -11.9364 -11.5379 -11.5379 -4.6219 -4.6219 -3.4627 -3.4627 -2.4649 -2.4649 -1.4098 -1.4098 -0.8244 -0.8244 -0.4427 -0.4427 -0.1377 -0.1377 0.1891 0.1891 0.8223 0.8223 1.0092 1.0092 1.4252 1.4252 1.5479 1.5479 2.0913 2.0913 2.3481 2.3481 2.5095 2.5095 2.6540 2.6540 2.8203 2.8203 3.0554 3.0554 3.1848 3.1848 3.2941 3.2941 3.4413 3.4413 3.5328 3.5328 3.6509 3.6509 3.7554 3.7554 3.8728 3.8728 3.9790 3.9790 4.0488 4.0488 4.1949 4.1949 4.2610 4.2610 4.4265 4.4265 8.9129 8.9129 10.0778 10.0778 10.8797 10.8797 11.7043 11.7043 12.8654 12.8654 13.1742 13.1742 13.3486 13.3486 13.6603 13.6603 13.9000 13.9000 13.9657 13.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4631 ev ! total energy = -582.44873383 Ry Harris-Foulkes estimate = -582.44873380 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -252.75076138 Ry hartree contribution = 181.66837625 Ry xc contribution = -143.32260700 Ry ewald contribution = -368.04374170 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 57 iterations Writing output data file NaGeSbO5.save init_run : 25.06s CPU 13.73s WALL ( 1 calls) electrons : 3349.86s CPU 2228.49s WALL ( 1 calls) Called by init_run: wfcinit : 23.11s CPU 12.56s WALL ( 1 calls) potinit : 0.39s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 2736.72s CPU 1907.52s WALL ( 57 calls) sum_band : 598.93s CPU 313.08s WALL ( 57 calls) v_of_rho : 1.22s CPU 0.62s WALL ( 58 calls) v_h : 0.08s CPU 0.04s WALL ( 58 calls) v_xc : 1.14s CPU 0.58s WALL ( 58 calls) newd : 10.51s CPU 5.87s WALL ( 58 calls) mix_rho : 1.87s CPU 1.03s WALL ( 57 calls) Called by c_bands: init_us_2 : 5.73s CPU 3.03s WALL ( 5865 calls) cegterg : 2688.00s CPU 1882.04s WALL ( 2907 calls) Called by sum_band: sum_band:bec : 40.28s CPU 20.38s WALL ( 2907 calls) addusdens : 4.66s CPU 2.89s WALL ( 57 calls) Called by *egterg: h_psi : 1900.07s CPU 1227.14s WALL ( 10519 calls) s_psi : 84.04s CPU 57.00s WALL ( 10519 calls) g_psi : 1.74s CPU 1.23s WALL ( 7561 calls) cdiaghg : 472.43s CPU 417.51s WALL ( 10468 calls) cegterg:over : 75.80s CPU 72.93s WALL ( 7561 calls) cegterg:upda : 64.58s CPU 46.04s WALL ( 7561 calls) cegterg:last : 16.87s CPU 16.78s WALL ( 2907 calls) cdiaghg:chol : 15.33s CPU 14.01s WALL ( 10468 calls) cdiaghg:inve : 9.85s CPU 9.89s WALL ( 10468 calls) cdiaghg:para : 29.42s CPU 26.15s WALL ( 20936 calls) Called by h_psi: h_psi:vloc : 1706.56s CPU 1096.79s WALL ( 10519 calls) h_psi:vnl : 189.42s CPU 127.91s WALL ( 10519 calls) add_vuspsi : 92.36s CPU 61.26s WALL ( 10519 calls) General routines calbec : 151.71s CPU 94.67s WALL ( 13426 calls) fft : 4.67s CPU 2.47s WALL ( 1782 calls) ffts : 0.48s CPU 0.28s WALL ( 460 calls) fftw : 2123.65s CPU 1308.96s WALL ( 4282124 calls) interpolate : 1.30s CPU 0.69s WALL ( 460 calls) Parallel routines fft_scatter : 1575.88s CPU 999.01s WALL ( 4284366 calls) PWSCF : 56m38.05s CPU 37m49.75s WALL This run was terminated on: 9:13:54 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=