Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 114 94 27 3117 2331 371 Max 115 95 28 3119 2355 374 Sum 4133 3403 999 112257 84399 13411 bravais-lattice index = 14 lattice parameter (alat) = 13.3280 a.u. unit-cell volume = 1140.1361 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 13.328004 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.715300 celldm(5)= -0.715300 celldm(6)= 0.430600 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.430600 0.902543 0.000000 ) a(3) = ( -0.715300 -0.451271 0.533573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.477097 0.937079 ) b(2) = ( 0.000000 1.107981 0.937079 ) b(3) = ( 0.000000 0.000000 1.874159 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2846998 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4512713 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2153002 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4512713 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 72 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.3123598), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.6247196), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.9370794), wk = 0.0066667 k( 5) = ( 0.0000000 0.2215962 0.1874159), wk = 0.0133333 k( 6) = ( 0.0000000 0.2215962 0.4997757), wk = 0.0133333 k( 7) = ( 0.0000000 0.2215962 0.8121355), wk = 0.0133333 k( 8) = ( 0.0000000 0.2215962 -0.7496636), wk = 0.0133333 k( 9) = ( 0.0000000 0.2215962 -0.4373037), wk = 0.0133333 k( 10) = ( 0.0000000 0.2215962 -0.1249439), wk = 0.0133333 k( 11) = ( 0.0000000 0.4431923 0.3748318), wk = 0.0133333 k( 12) = ( 0.0000000 0.4431923 0.6871916), wk = 0.0133333 k( 13) = ( 0.0000000 0.4431923 0.9995514), wk = 0.0133333 k( 14) = ( 0.0000000 0.4431923 -0.5622477), wk = 0.0133333 k( 15) = ( 0.0000000 0.4431923 -0.2498879), wk = 0.0133333 k( 16) = ( 0.0000000 0.4431923 0.0624720), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0954194 0.1874159), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0954194 0.4997757), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0954194 0.8121355), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0954194 -0.7496636), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0954194 -0.4373037), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0954194 -0.1249439), wk = 0.0133333 k( 23) = ( 0.2000000 0.1261768 0.3748318), wk = 0.0133333 k( 24) = ( 0.2000000 0.1261768 0.6871916), wk = 0.0133333 k( 25) = ( 0.2000000 0.1261768 0.9995514), wk = 0.0133333 k( 26) = ( 0.2000000 0.1261768 -0.5622477), wk = 0.0133333 k( 27) = ( 0.2000000 0.1261768 -0.2498879), wk = 0.0133333 k( 28) = ( 0.2000000 0.1261768 0.0624720), wk = 0.0133333 k( 29) = ( 0.2000000 0.3477729 0.5622477), wk = 0.0133333 k( 30) = ( 0.2000000 0.3477729 0.8746075), wk = 0.0133333 k( 31) = ( 0.2000000 0.3477729 1.1869673), wk = 0.0133333 k( 32) = ( 0.2000000 0.3477729 -0.3748318), wk = 0.0133333 k( 33) = ( 0.2000000 0.3477729 -0.0624720), wk = 0.0133333 k( 34) = ( 0.2000000 0.3477729 0.2498879), wk = 0.0133333 k( 35) = ( 0.2000000 -0.5386117 -0.1874159), wk = 0.0133333 k( 36) = ( 0.2000000 -0.5386117 0.1249439), wk = 0.0133333 k( 37) = ( 0.2000000 -0.5386117 0.4373037), wk = 0.0133333 k( 38) = ( 0.2000000 -0.5386117 -1.1244953), wk = 0.0133333 k( 39) = ( 0.2000000 -0.5386117 -0.8121355), wk = 0.0133333 k( 40) = ( 0.2000000 -0.5386117 -0.4997757), wk = 0.0133333 k( 41) = ( 0.2000000 -0.3170156 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.3170156 0.3123598), wk = 0.0266667 k( 43) = ( 0.2000000 -0.3170156 0.6247196), wk = 0.0266667 k( 44) = ( 0.2000000 -0.3170156 -0.9370794), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1908388 0.3748318), wk = 0.0133333 k( 46) = ( 0.4000000 -0.1908388 0.6871916), wk = 0.0133333 k( 47) = ( 0.4000000 -0.1908388 0.9995514), wk = 0.0133333 k( 48) = ( 0.4000000 -0.1908388 -0.5622477), wk = 0.0133333 k( 49) = ( 0.4000000 -0.1908388 -0.2498879), wk = 0.0133333 k( 50) = ( 0.4000000 -0.1908388 0.0624720), wk = 0.0133333 k( 51) = ( 0.4000000 0.0307574 0.5622477), wk = 0.0133333 k( 52) = ( 0.4000000 0.0307574 0.8746075), wk = 0.0133333 k( 53) = ( 0.4000000 0.0307574 1.1869673), wk = 0.0133333 k( 54) = ( 0.4000000 0.0307574 -0.3748318), wk = 0.0133333 k( 55) = ( 0.4000000 0.0307574 -0.0624720), wk = 0.0133333 k( 56) = ( 0.4000000 0.0307574 0.2498879), wk = 0.0133333 k( 57) = ( 0.4000000 0.2523535 0.7496636), wk = 0.0133333 k( 58) = ( 0.4000000 0.2523535 1.0620234), wk = 0.0133333 k( 59) = ( 0.4000000 0.2523535 1.3743832), wk = 0.0133333 k( 60) = ( 0.4000000 0.2523535 -0.1874159), wk = 0.0133333 k( 61) = ( 0.4000000 0.2523535 0.1249439), wk = 0.0133333 k( 62) = ( 0.4000000 0.2523535 0.4373037), wk = 0.0133333 k( 63) = ( 0.4000000 -0.6340311 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.6340311 0.3123598), wk = 0.0266667 k( 65) = ( 0.4000000 -0.6340311 0.6247196), wk = 0.0266667 k( 66) = ( 0.4000000 -0.6340311 -0.9370794), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4124349 0.1874159), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4124349 0.4997757), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4124349 0.8121355), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4124349 -0.7496636), wk = 0.0133333 k( 71) = ( 0.4000000 -0.4124349 -0.4373037), wk = 0.0133333 k( 72) = ( 0.4000000 -0.4124349 -0.1249439), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 51) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 57) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 112257 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 84399 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 592, 68) NL pseudopotentials 0.69 Mb ( 296, 152) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 3119) G-vector shells 0.01 Mb ( 1403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 592, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98725, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 87.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 30.8 secs total energy = -383.73047259 Ry Harris-Foulkes estimate = -391.37487564 Ry estimated scf accuracy < 9.15277304 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 68.0 secs total energy = -380.73543530 Ry Harris-Foulkes estimate = -404.57589834 Ry estimated scf accuracy < 81.28770654 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 104.1 secs total energy = -390.13198355 Ry Harris-Foulkes estimate = -390.29371664 Ry estimated scf accuracy < 1.83866626 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 1.5 total cpu time spent up to now is 122.4 secs total energy = -390.09264202 Ry Harris-Foulkes estimate = -390.15262443 Ry estimated scf accuracy < 0.99824879 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.9 total cpu time spent up to now is 141.2 secs total energy = -390.08321260 Ry Harris-Foulkes estimate = -390.11023771 Ry estimated scf accuracy < 0.68409868 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.8 total cpu time spent up to now is 159.9 secs total energy = -390.00405285 Ry Harris-Foulkes estimate = -390.09827354 Ry estimated scf accuracy < 0.50382485 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 1.3 total cpu time spent up to now is 178.1 secs total energy = -390.05172932 Ry Harris-Foulkes estimate = -390.05552463 Ry estimated scf accuracy < 0.02818320 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 3.6 total cpu time spent up to now is 204.0 secs total energy = -390.06016085 Ry Harris-Foulkes estimate = -390.06109935 Ry estimated scf accuracy < 0.01447768 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 1.8 total cpu time spent up to now is 223.2 secs total energy = -390.05867155 Ry Harris-Foulkes estimate = -390.06028369 Ry estimated scf accuracy < 0.00777030 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.3 total cpu time spent up to now is 241.4 secs total energy = -390.05931493 Ry Harris-Foulkes estimate = -390.05945811 Ry estimated scf accuracy < 0.00049454 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 4.1 total cpu time spent up to now is 268.7 secs total energy = -390.05952402 Ry Harris-Foulkes estimate = -390.05967852 Ry estimated scf accuracy < 0.00096861 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 286.6 secs total energy = -390.05960056 Ry Harris-Foulkes estimate = -390.05960250 Ry estimated scf accuracy < 0.00000862 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.7 total cpu time spent up to now is 312.9 secs total energy = -390.05960567 Ry Harris-Foulkes estimate = -390.05960678 Ry estimated scf accuracy < 0.00000841 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 330.8 secs total energy = -390.05960329 Ry Harris-Foulkes estimate = -390.05960578 Ry estimated scf accuracy < 0.00000769 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 349.7 secs total energy = -390.05960370 Ry Harris-Foulkes estimate = -390.05960389 Ry estimated scf accuracy < 0.00000046 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 378.4 secs total energy = -390.05960444 Ry Harris-Foulkes estimate = -390.05960471 Ry estimated scf accuracy < 0.00000110 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-10, avg # of iterations = 1.9 total cpu time spent up to now is 397.2 secs total energy = -390.05960440 Ry Harris-Foulkes estimate = -390.05960447 Ry estimated scf accuracy < 0.00000031 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 421.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -45.6961 -45.6961 -45.6943 -45.6943 -18.1399 -18.1399 -17.8925 -17.8925 -17.8732 -17.8732 -17.8066 -17.8066 -17.7087 -17.7087 -17.6809 -17.6809 -14.3172 -14.3172 -13.6130 -13.6130 -13.4289 -13.4289 -13.4218 -13.4218 -10.4412 -10.4412 -10.0634 -10.0634 -1.0182 -1.0182 -0.9749 -0.9749 -0.6159 -0.6159 -0.5903 -0.5903 -0.5754 -0.5754 0.0092 0.0092 0.2332 0.2332 0.3956 0.3956 0.8673 0.8673 1.0570 1.0570 1.1934 1.1934 1.2095 1.2095 1.2354 1.2354 1.3837 1.3837 2.0439 2.0439 2.0692 2.0692 2.1830 2.1830 2.3101 2.3101 8.1496 8.1496 9.0815 9.0815 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 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 0.3124 ( 10539 PWs) bands (ev): -45.6959 -45.6959 -45.6944 -45.6944 -18.1262 -18.1262 -17.9227 -17.9227 -17.8579 -17.8579 -17.7999 -17.7999 -17.7119 -17.7119 -17.6863 -17.6863 -14.2514 -14.2514 -13.6020 -13.6020 -13.4867 -13.4867 -13.4398 -13.4398 -10.4387 -10.4387 -10.0826 -10.0826 -1.3395 -1.3395 -0.9538 -0.9538 -0.6224 -0.6224 -0.4618 -0.4618 -0.3445 -0.3445 -0.0217 -0.0217 0.3855 0.3855 0.5625 0.5625 0.9831 0.9831 1.1521 1.1521 1.1785 1.1785 1.2214 1.2214 1.2930 1.2930 1.4613 1.4613 1.7513 1.7513 1.8663 1.8663 1.9184 1.9184 2.1733 2.1733 8.7701 8.7701 9.1807 9.1807 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 0.9990 0.9990 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 0.6247 ( 10588 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0886 -18.0886 -17.9756 -17.9756 -17.8366 -17.8366 -17.7971 -17.7971 -17.7162 -17.7162 -17.6986 -17.6986 -14.0803 -14.0803 -13.6478 -13.6478 -13.5707 -13.5707 -13.4783 -13.4783 -10.3997 -10.3997 -10.1611 -10.1611 -1.4670 -1.4670 -1.1068 -1.1068 -0.7746 -0.7746 -0.0233 -0.0233 0.0429 0.0429 0.4310 0.4310 0.5054 0.5054 0.5956 0.5956 0.6918 0.6918 0.8926 0.8926 0.9776 0.9776 1.2887 1.2887 1.3717 1.3717 1.4568 1.4568 1.5381 1.5381 1.6309 1.6309 1.9372 1.9372 2.0195 2.0195 9.4727 9.4727 9.8292 9.8292 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 0.9993 0.9993 0.7733 0.7733 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9371 ( 10574 PWs) bands (ev): -45.6952 -45.6952 -45.6952 -45.6952 -18.0347 -18.0347 -18.0347 -18.0347 -17.8126 -17.8126 -17.8126 -17.8126 -17.7108 -17.7108 -17.7108 -17.7108 -13.8611 -13.8611 -13.8610 -13.8610 -13.5264 -13.5264 -13.5264 -13.5264 -10.2919 -10.2919 -10.2919 -10.2919 -1.2870 -1.2870 -1.2870 -1.2870 -0.5071 -0.5071 -0.5071 -0.5071 0.3548 0.3548 0.3548 0.3548 0.5795 0.5795 0.5796 0.5796 0.8371 0.8371 0.8371 0.8371 1.1070 1.1070 1.1070 1.1070 1.3625 1.3625 1.3626 1.3626 1.7120 1.7120 1.7120 1.7120 1.8287 1.8287 1.8288 1.8288 9.5206 9.5206 9.5206 9.5206 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 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 0.2216 0.1874 ( 10563 PWs) bands (ev): -45.6960 -45.6960 -45.6944 -45.6944 -18.1244 -18.1244 -17.9163 -17.9163 -17.8673 -17.8673 -17.7966 -17.7966 -17.7170 -17.7170 -17.6845 -17.6845 -14.2538 -14.2538 -13.6237 -13.6237 -13.4770 -13.4770 -13.4245 -13.4245 -10.4328 -10.4328 -10.0855 -10.0855 -1.2285 -1.2285 -0.9769 -0.9769 -0.6663 -0.6663 -0.4406 -0.4406 -0.3335 -0.3335 -0.0213 -0.0213 0.0922 0.0922 0.7848 0.7848 1.0164 1.0164 1.1086 1.1086 1.1821 1.1821 1.2080 1.2080 1.2659 1.2659 1.3392 1.3392 1.7886 1.7886 1.8923 1.8923 2.0553 2.0553 2.1774 2.1774 8.6647 8.6647 9.0110 9.0110 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 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 0.2216 0.4998 ( 10553 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0985 -18.0985 -17.9564 -17.9564 -17.8530 -17.8530 -17.7876 -17.7876 -17.7259 -17.7259 -17.6901 -17.6901 -14.1337 -14.1337 -13.6365 -13.6365 -13.5613 -13.5613 -13.4459 -13.4459 -10.4146 -10.4146 -10.1309 -10.1309 -1.4001 -1.4001 -1.0452 -1.0452 -0.6946 -0.6946 -0.2725 -0.2725 -0.1112 -0.1112 0.2244 0.2244 0.3997 0.3997 0.6393 0.6393 0.8457 0.8457 1.0506 1.0506 1.1461 1.1461 1.2440 1.2440 1.3033 1.3033 1.4331 1.4331 1.5114 1.5114 1.8405 1.8405 1.9099 1.9099 2.0421 2.0421 9.1393 9.1393 9.4620 9.4620 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 0.9999 0.9999 0.9605 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216 0.8121 ( 10575 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0563 -18.0563 -18.0075 -18.0075 -17.8360 -17.8360 -17.7906 -17.7906 -17.7290 -17.7290 -17.6970 -17.6970 -13.9578 -13.9578 -13.7844 -13.7844 -13.5387 -13.5387 -13.4940 -13.4940 -10.3414 -10.3414 -10.2334 -10.2334 -1.3463 -1.3463 -1.0893 -1.0893 -0.6712 -0.6712 -0.3443 -0.3443 0.0859 0.0859 0.2333 0.2333 0.4318 0.4318 0.6932 0.6932 0.8809 0.8809 0.9198 0.9198 1.0781 1.0781 1.2220 1.2220 1.3631 1.3631 1.4355 1.4355 1.5971 1.5971 1.7466 1.7466 1.8410 1.8410 1.9345 1.9345 9.4647 9.4647 9.6792 9.6793 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 0.9998 0.9998 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.7497 ( 10572 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0653 -18.0653 -17.9975 -17.9975 -17.8388 -17.8388 -17.7893 -17.7893 -17.7290 -17.7290 -17.6959 -17.6959 -13.9935 -13.9935 -13.7508 -13.7508 -13.5473 -13.5473 -13.4836 -13.4836 -10.3604 -10.3604 -10.2103 -10.2103 -1.3760 -1.3760 -1.0673 -1.0673 -0.7075 -0.7075 -0.2906 -0.2906 0.1026 0.1026 0.2285 0.2285 0.4533 0.4533 0.7463 0.7463 0.7991 0.7991 0.8641 0.8641 1.0563 1.0563 1.2216 1.2216 1.3484 1.3484 1.4685 1.4685 1.5946 1.5946 1.7414 1.7414 1.8654 1.8654 1.9672 1.9672 9.4130 9.4130 9.7066 9.7066 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 0.9982 0.9982 0.0510 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.4373 ( 10556 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1054 -18.1054 -17.9468 -17.9468 -17.8565 -17.8565 -17.7887 -17.7887 -17.7242 -17.7242 -17.6887 -17.6887 -14.1644 -14.1644 -13.6244 -13.6244 -13.5505 -13.5505 -13.4386 -13.4386 -10.4218 -10.4218 -10.1170 -10.1170 -1.3776 -1.3776 -1.0359 -1.0359 -0.6644 -0.6644 -0.3351 -0.3351 -0.1819 -0.1819 0.1924 0.1924 0.3177 0.3177 0.6927 0.6927 0.8854 0.8854 1.1083 1.1083 1.1517 1.1517 1.2314 1.2314 1.3292 1.3292 1.4578 1.4578 1.5298 1.5298 1.7814 1.7814 1.9357 1.9357 2.0741 2.0741 9.0849 9.0849 9.3012 9.3012 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 0.9992 0.9992 0.8622 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.1249 ( 10572 PWs) bands (ev): -45.6960 -45.6960 -45.6944 -45.6944 -18.1268 -18.1268 -17.9117 -17.9117 -17.8690 -17.8690 -17.7983 -17.7983 -17.7158 -17.7158 -17.6839 -17.6839 -14.2659 -14.2659 -13.6252 -13.6252 -13.4625 -13.4625 -13.4256 -13.4256 -10.4331 -10.4331 -10.0824 -10.0824 -1.2019 -1.2019 -0.9624 -0.9624 -0.6498 -0.6498 -0.4774 -0.4774 -0.3879 -0.3879 -0.0231 -0.0231 0.1273 0.1273 0.7066 0.7066 1.0199 1.0199 1.1141 1.1141 1.1728 1.1728 1.1996 1.1996 1.2720 1.2720 1.2970 1.2970 1.8522 1.8522 1.9512 1.9512 2.0684 2.0684 2.1980 2.1980 8.5705 8.5705 8.9981 8.9981 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 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 0.4432 0.3748 ( 10554 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0917 -18.0917 -17.9538 -17.9538 -17.8657 -17.8657 -17.7740 -17.7740 -17.7417 -17.7417 -17.6867 -17.6867 -14.1205 -14.1205 -13.6814 -13.6814 -13.5507 -13.5507 -13.4236 -13.4236 -10.4075 -10.4075 -10.1343 -10.1343 -1.3526 -1.3526 -0.8759 -0.8759 -0.7142 -0.7142 -0.4168 -0.4168 -0.0984 -0.0984 0.0834 0.0834 0.2839 0.2839 0.7665 0.7665 0.9113 0.9113 0.9525 0.9525 1.1789 1.1789 1.2149 1.2149 1.2199 1.2199 1.4491 1.4491 1.6101 1.6101 1.8262 1.8262 1.9372 1.9372 2.1255 2.1255 8.7963 8.7963 9.3806 9.3806 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 0.9996 0.9996 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.6872 ( 10557 PWs) bands (ev): -45.6955 -45.6955 -45.6948 -45.6948 -18.0754 -18.0754 -17.9761 -17.9761 -17.8571 -17.8571 -17.7725 -17.7725 -17.7455 -17.7455 -17.6891 -17.6891 -14.0528 -14.0528 -13.7304 -13.7304 -13.5453 -13.5453 -13.4465 -13.4465 -10.3824 -10.3824 -10.1727 -10.1727 -1.3616 -1.3616 -0.8664 -0.8664 -0.6636 -0.6636 -0.4889 -0.4889 0.0048 0.0048 0.0621 0.0621 0.4824 0.4824 0.6057 0.6057 0.7872 0.7872 1.0438 1.0438 1.1131 1.1131 1.2094 1.2094 1.2409 1.2409 1.4523 1.4523 1.6398 1.6398 1.8370 1.8370 1.9575 1.9575 2.0195 2.0195 8.9544 8.9544 9.5875 9.5875 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 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.9996 ( 10569 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0684 -18.0684 -17.9855 -17.9855 -17.8519 -17.8519 -17.7775 -17.7775 -17.7424 -17.7424 -17.6907 -17.6907 -14.0302 -14.0302 -13.7528 -13.7528 -13.5187 -13.5187 -13.4728 -13.4728 -10.3624 -10.3624 -10.1980 -10.1980 -1.3037 -1.3037 -0.9606 -0.9606 -0.6697 -0.6697 -0.3621 -0.3621 -0.0992 -0.0992 0.0923 0.0923 0.3382 0.3382 0.5685 0.5685 0.8657 0.8657 1.1083 1.1083 1.1809 1.1809 1.2686 1.2686 1.3267 1.3267 1.5032 1.5032 1.6022 1.6022 1.7266 1.7266 1.8991 1.8991 1.9855 1.9855 9.2102 9.2102 9.6395 9.6395 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 0.9779 0.9779 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432-0.5622 ( 10542 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0822 -18.0822 -17.9668 -17.9668 -17.8616 -17.8616 -17.7698 -17.7698 -17.7467 -17.7467 -17.6878 -17.6878 -14.0783 -14.0783 -13.7076 -13.7076 -13.5576 -13.5576 -13.4322 -13.4322 -10.3965 -10.3965 -10.1531 -10.1531 -1.3801 -1.3801 -0.8376 -0.8376 -0.6754 -0.6754 -0.4855 -0.4855 -0.0233 -0.0233 0.0440 0.0440 0.4780 0.4780 0.7014 0.7014 0.8239 0.8239 0.9936 0.9936 1.0662 1.0662 1.1801 1.1801 1.2411 1.2411 1.4000 1.4000 1.6668 1.6668 1.8311 1.8311 1.9872 1.9872 2.0700 2.0700 8.8348 8.8348 9.5213 9.5213 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432-0.2499 ( 10562 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0965 -18.0965 -17.9478 -17.9478 -17.8657 -17.8657 -17.7794 -17.7794 -17.7367 -17.7367 -17.6866 -17.6866 -14.1446 -14.1446 -13.6751 -13.6751 -13.5287 -13.5287 -13.4278 -13.4278 -10.4084 -10.4084 -10.1298 -10.1298 -1.3128 -1.3128 -0.9416 -0.9416 -0.7078 -0.7078 -0.3792 -0.3792 -0.1489 -0.1489 0.1052 0.1052 0.2252 0.2252 0.7137 0.7137 0.8575 0.8575 1.0459 1.0459 1.1997 1.1997 1.2086 1.2086 1.3264 1.3264 1.4947 1.4947 1.5822 1.5822 1.7753 1.7753 1.9663 1.9663 2.1122 2.1122 8.8493 8.8493 9.2996 9.2996 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 0.9880 0.9880 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.0625 ( 10558 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1002 -18.1002 -17.9438 -17.9438 -17.8640 -17.8640 -17.7851 -17.7851 -17.7318 -17.7318 -17.6870 -17.6870 -14.1650 -14.1650 -13.6738 -13.6738 -13.4922 -13.4922 -13.4451 -13.4451 -10.4065 -10.4065 -10.1292 -10.1292 -1.2852 -1.2852 -0.9749 -0.9749 -0.6474 -0.6474 -0.4151 -0.4151 -0.3027 -0.3027 0.1574 0.1574 0.4237 0.4237 0.5966 0.5966 0.7236 0.7236 1.1319 1.1319 1.1716 1.1716 1.2204 1.2204 1.2543 1.2543 1.6256 1.6256 1.6952 1.6952 1.7682 1.7682 1.9006 1.9006 2.1040 2.1040 8.9888 8.9888 9.2133 9.2133 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 0.0055 0.0055 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 = 0.2000-0.0954 0.1874 ( 10563 PWs) bands (ev): -45.6960 -45.6960 -45.6944 -45.6944 -18.1244 -18.1244 -17.9163 -17.9163 -17.8673 -17.8673 -17.7966 -17.7966 -17.7170 -17.7170 -17.6845 -17.6845 -14.2538 -14.2538 -13.6237 -13.6237 -13.4770 -13.4770 -13.4245 -13.4245 -10.4328 -10.4328 -10.0855 -10.0855 -1.2285 -1.2285 -0.9769 -0.9769 -0.6663 -0.6663 -0.4406 -0.4406 -0.3335 -0.3335 -0.0213 -0.0213 0.0922 0.0922 0.7848 0.7848 1.0164 1.0164 1.1086 1.1086 1.1821 1.1821 1.2080 1.2080 1.2658 1.2658 1.3392 1.3392 1.7886 1.7886 1.8923 1.8923 2.0553 2.0553 2.1774 2.1774 8.6647 8.6647 9.0110 9.0110 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 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 = 0.2000-0.0954 0.4998 ( 10553 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0985 -18.0985 -17.9564 -17.9564 -17.8530 -17.8530 -17.7876 -17.7876 -17.7259 -17.7259 -17.6901 -17.6901 -14.1337 -14.1337 -13.6365 -13.6365 -13.5613 -13.5613 -13.4459 -13.4459 -10.4146 -10.4146 -10.1309 -10.1309 -1.4001 -1.4001 -1.0452 -1.0452 -0.6946 -0.6946 -0.2725 -0.2725 -0.1112 -0.1112 0.2244 0.2244 0.3997 0.3997 0.6393 0.6393 0.8457 0.8457 1.0506 1.0506 1.1460 1.1460 1.2440 1.2440 1.3033 1.3033 1.4331 1.4331 1.5114 1.5114 1.8405 1.8405 1.9099 1.9099 2.0421 2.0421 9.1393 9.1393 9.4620 9.4620 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 0.9999 0.9999 0.9605 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954 0.8121 ( 10575 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0563 -18.0563 -18.0075 -18.0075 -17.8360 -17.8360 -17.7906 -17.7906 -17.7290 -17.7290 -17.6970 -17.6970 -13.9578 -13.9578 -13.7844 -13.7844 -13.5387 -13.5387 -13.4940 -13.4940 -10.3414 -10.3414 -10.2334 -10.2334 -1.3463 -1.3463 -1.0893 -1.0893 -0.6712 -0.6712 -0.3443 -0.3443 0.0859 0.0859 0.2333 0.2333 0.4318 0.4318 0.6932 0.6932 0.8809 0.8809 0.9198 0.9198 1.0781 1.0781 1.2220 1.2220 1.3631 1.3631 1.4355 1.4355 1.5971 1.5971 1.7466 1.7466 1.8410 1.8410 1.9345 1.9345 9.4646 9.4646 9.6792 9.6792 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 0.9998 0.9998 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.7497 ( 10572 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0653 -18.0653 -17.9975 -17.9975 -17.8388 -17.8388 -17.7893 -17.7893 -17.7290 -17.7290 -17.6959 -17.6959 -13.9935 -13.9935 -13.7508 -13.7508 -13.5473 -13.5473 -13.4836 -13.4836 -10.3604 -10.3604 -10.2103 -10.2103 -1.3760 -1.3760 -1.0673 -1.0673 -0.7075 -0.7075 -0.2906 -0.2906 0.1026 0.1026 0.2285 0.2285 0.4533 0.4533 0.7463 0.7463 0.7991 0.7991 0.8641 0.8641 1.0563 1.0563 1.2216 1.2216 1.3484 1.3484 1.4685 1.4685 1.5946 1.5946 1.7414 1.7414 1.8654 1.8654 1.9672 1.9672 9.4130 9.4130 9.7066 9.7066 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 0.9982 0.9982 0.0510 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.4373 ( 10556 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1054 -18.1054 -17.9468 -17.9468 -17.8565 -17.8565 -17.7887 -17.7887 -17.7242 -17.7242 -17.6887 -17.6887 -14.1644 -14.1644 -13.6244 -13.6244 -13.5505 -13.5505 -13.4386 -13.4386 -10.4218 -10.4218 -10.1170 -10.1170 -1.3776 -1.3776 -1.0359 -1.0359 -0.6644 -0.6644 -0.3351 -0.3351 -0.1819 -0.1819 0.1924 0.1924 0.3177 0.3177 0.6927 0.6927 0.8854 0.8854 1.1083 1.1083 1.1517 1.1517 1.2314 1.2314 1.3292 1.3292 1.4577 1.4577 1.5298 1.5298 1.7814 1.7814 1.9357 1.9357 2.0741 2.0741 9.0849 9.0849 9.3012 9.3012 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 0.9992 0.9992 0.8622 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.1249 ( 10572 PWs) bands (ev): -45.6960 -45.6960 -45.6944 -45.6944 -18.1268 -18.1268 -17.9117 -17.9117 -17.8690 -17.8690 -17.7983 -17.7983 -17.7158 -17.7158 -17.6839 -17.6839 -14.2659 -14.2659 -13.6252 -13.6252 -13.4625 -13.4625 -13.4256 -13.4256 -10.4331 -10.4331 -10.0824 -10.0824 -1.2019 -1.2019 -0.9624 -0.9624 -0.6498 -0.6498 -0.4774 -0.4774 -0.3879 -0.3879 -0.0231 -0.0231 0.1273 0.1273 0.7066 0.7066 1.0199 1.0199 1.1141 1.1141 1.1728 1.1728 1.1996 1.1996 1.2719 1.2719 1.2970 1.2970 1.8522 1.8522 1.9512 1.9512 2.0684 2.0684 2.1980 2.1980 8.5705 8.5705 8.9981 8.9981 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 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 0.1262 0.3748 ( 10552 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1005 -18.1005 -17.9435 -17.9435 -17.8637 -17.8637 -17.7856 -17.7856 -17.7314 -17.7314 -17.6870 -17.6870 -14.1665 -14.1665 -13.6738 -13.6738 -13.4878 -13.4878 -13.4480 -13.4480 -10.4062 -10.4062 -10.1293 -10.1293 -1.2853 -1.2853 -0.9737 -0.9737 -0.6385 -0.6385 -0.4246 -0.4246 -0.3135 -0.3135 0.1588 0.1588 0.4762 0.4762 0.5724 0.5724 0.6948 0.6948 1.1295 1.1295 1.1704 1.1704 1.2102 1.2102 1.2625 1.2625 1.6399 1.6399 1.6929 1.6929 1.8181 1.8181 1.8557 1.8557 2.1041 2.1041 9.0099 9.0099 9.2001 9.2001 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 0.0019 0.0019 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 0.1262 0.6872 ( 10573 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0696 -18.0696 -17.9936 -17.9936 -17.8448 -17.8448 -17.7724 -17.7724 -17.7434 -17.7434 -17.6914 -17.6914 -14.0083 -14.0083 -13.7320 -13.7320 -13.5443 -13.5443 -13.4908 -13.4908 -10.3656 -10.3656 -10.2050 -10.2050 -1.4125 -1.4125 -1.0578 -1.0578 -0.7287 -0.7287 -0.2639 -0.2639 0.0989 0.0989 0.3295 0.3295 0.4476 0.4476 0.6533 0.6533 0.8119 0.8119 0.8705 0.8705 1.1099 1.1099 1.2955 1.2955 1.3526 1.3526 1.3958 1.3958 1.5726 1.5726 1.6601 1.6601 1.9044 1.9044 1.9686 1.9686 9.4828 9.4828 9.8868 9.8869 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 0.2129 0.2129 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262 0.9996 ( 10578 PWs) bands (ev): -45.6953 -45.6953 -45.6951 -45.6951 -18.0461 -18.0461 -18.0220 -18.0220 -17.8381 -17.8381 -17.7717 -17.7717 -17.7449 -17.7449 -17.6934 -17.6934 -13.8978 -13.8978 -13.8253 -13.8253 -13.5339 -13.5339 -13.5180 -13.5180 -10.3129 -10.3129 -10.2700 -10.2700 -1.3607 -1.3607 -1.1788 -1.1788 -0.6766 -0.6766 -0.3572 -0.3572 0.2618 0.2618 0.4455 0.4455 0.5118 0.5118 0.6581 0.6581 0.7628 0.7628 0.8503 0.8503 1.1067 1.1067 1.1818 1.1818 1.2956 1.2956 1.3999 1.3999 1.6771 1.6771 1.7481 1.7481 1.7966 1.7966 1.8540 1.8540 9.6608 9.6609 9.7492 9.7493 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262-0.5622 ( 10571 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0838 -18.0838 -17.9733 -17.9733 -17.8519 -17.8519 -17.7760 -17.7760 -17.7396 -17.7396 -17.6894 -17.6894 -14.0778 -14.0778 -13.6924 -13.6924 -13.5333 -13.5333 -13.4725 -13.4725 -10.3888 -10.3888 -10.1681 -10.1681 -1.3897 -1.3897 -1.0225 -1.0225 -0.7194 -0.7194 -0.2303 -0.2303 -0.0597 -0.0597 0.2888 0.2888 0.3194 0.3194 0.5928 0.5928 0.7953 0.7953 1.0266 1.0266 1.1575 1.1575 1.2626 1.2626 1.3467 1.3467 1.5148 1.5148 1.5697 1.5697 1.6802 1.6802 1.9032 1.9032 2.0148 2.0148 9.3029 9.3030 9.6904 9.6905 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 0.9497 0.9497 0.2511 0.2511 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262-0.2499 ( 10565 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1082 -18.1082 -17.9254 -17.9254 -17.8719 -17.8719 -17.7925 -17.7925 -17.7264 -17.7264 -17.6862 -17.6862 -14.2100 -14.2100 -13.6746 -13.6746 -13.4559 -13.4559 -13.4355 -13.4355 -10.4095 -10.4095 -10.1145 -10.1145 -1.1929 -1.1929 -0.9589 -0.9589 -0.5578 -0.5578 -0.5302 -0.5302 -0.4440 -0.4440 0.0730 0.0730 0.4058 0.4058 0.6036 0.6036 0.8366 0.8366 1.0820 1.0820 1.1346 1.1346 1.1966 1.1966 1.2616 1.2616 1.4215 1.4215 1.7822 1.7822 1.9464 1.9464 2.0066 2.0066 2.1631 2.1631 8.8365 8.8365 8.8900 8.8900 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 0.9999 0.9999 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 0.1262 0.0625 ( 10564 PWs) bands (ev): -45.6959 -45.6959 -45.6945 -45.6945 -18.1141 -18.1141 -17.9046 -17.9046 -17.8839 -17.8839 -17.7993 -17.7993 -17.7219 -17.7219 -17.6857 -17.6857 -14.2444 -14.2444 -13.6776 -13.6776 -13.4297 -13.4297 -13.4237 -13.4237 -10.4097 -10.4097 -10.1052 -10.1052 -1.0651 -1.0651 -0.9991 -0.9991 -0.6088 -0.6088 -0.5735 -0.5735 -0.4552 -0.4552 0.1656 0.1656 0.3209 0.3209 0.4917 0.4917 0.9189 0.9189 0.9889 0.9889 1.1494 1.1494 1.1904 1.1904 1.2339 1.2339 1.2781 1.2781 1.8907 1.8907 2.0247 2.0247 2.1415 2.1415 2.2228 2.2228 8.6143 8.6143 8.6871 8.6871 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 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 0.3478 0.5622 ( 10566 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0724 -18.0724 -17.9802 -17.9802 -17.8549 -17.8549 -17.7746 -17.7746 -17.7442 -17.7442 -17.6898 -17.6898 -14.0427 -14.0427 -13.7402 -13.7402 -13.5364 -13.5364 -13.4555 -13.4555 -10.3746 -10.3746 -10.1829 -10.1829 -1.3428 -1.3428 -0.8973 -0.8973 -0.6659 -0.6659 -0.4563 -0.4563 -0.0238 -0.0238 0.0811 0.0811 0.4353 0.4353 0.6098 0.6098 0.7571 0.7571 1.1032 1.1032 1.1382 1.1382 1.2348 1.2348 1.2584 1.2584 1.4665 1.4665 1.6240 1.6240 1.8239 1.8239 1.9197 1.9197 2.0070 2.0070 9.0391 9.0391 9.6104 9.6104 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 0.9985 0.9985 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 0.8746 ( 10573 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0623 -18.0623 -18.0028 -18.0028 -17.8423 -17.8423 -17.7717 -17.7717 -17.7444 -17.7444 -17.6921 -17.6921 -13.9744 -13.9744 -13.7587 -13.7587 -13.5443 -13.5443 -13.4979 -13.4979 -10.3516 -10.3516 -10.2239 -10.2239 -1.4057 -1.4057 -1.0786 -1.0786 -0.7145 -0.7145 -0.3188 -0.3188 0.1617 0.1617 0.3426 0.3426 0.5635 0.5635 0.6552 0.6552 0.7483 0.7483 0.8622 0.8622 1.0768 1.0768 1.2624 1.2624 1.3411 1.3411 1.3933 1.3933 1.6005 1.6005 1.6937 1.6937 1.8722 1.8722 1.9405 1.9405 9.5344 9.5344 9.8090 9.8091 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 0.0336 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 1.1870 ( 10569 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0677 -18.0677 -17.9918 -17.9918 -17.8485 -17.8485 -17.7712 -17.7712 -17.7458 -17.7458 -17.6908 -17.6908 -14.0081 -14.0081 -13.7463 -13.7463 -13.5463 -13.5463 -13.4744 -13.4744 -10.3658 -10.3658 -10.2011 -10.2011 -1.3919 -1.3919 -0.9563 -0.9563 -0.6755 -0.6755 -0.4477 -0.4477 0.0832 0.0832 0.1822 0.1822 0.5141 0.5141 0.7268 0.7268 0.7448 0.7448 0.9418 0.9418 1.0326 1.0326 1.2591 1.2591 1.3156 1.3156 1.4614 1.4614 1.6147 1.6147 1.7678 1.7678 1.8712 1.8712 1.9884 1.9884 9.2503 9.2503 9.7446 9.7446 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 0.9990 0.9990 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478-0.3748 ( 10551 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0783 -18.0783 -17.9614 -17.9614 -17.8643 -17.8643 -17.7855 -17.7855 -17.7373 -17.7373 -17.6894 -17.6894 -14.0955 -14.0955 -13.7414 -13.7414 -13.5037 -13.5037 -13.4330 -13.4330 -10.3789 -10.3789 -10.1637 -10.1637 -1.2295 -1.2295 -0.8963 -0.8963 -0.7039 -0.7039 -0.4127 -0.4127 -0.1751 -0.1751 0.0919 0.0919 0.2985 0.2985 0.5660 0.5660 0.7794 0.7794 1.0610 1.0610 1.1586 1.1586 1.1875 1.1875 1.3546 1.3546 1.5427 1.5427 1.6471 1.6471 1.8075 1.8075 1.9708 1.9708 2.0945 2.0945 8.7867 8.7867 9.3571 9.3571 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 0.7084 0.7084 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478-0.0625 ( 10542 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0829 -18.0829 -17.9409 -17.9409 -17.8721 -17.8721 -17.8017 -17.8017 -17.7279 -17.7279 -17.6909 -17.6909 -14.1474 -14.1474 -13.7505 -13.7505 -13.4449 -13.4449 -13.4288 -13.4288 -10.3730 -10.3730 -10.1553 -10.1553 -1.1059 -1.1059 -1.0034 -1.0034 -0.5868 -0.5868 -0.5085 -0.5085 -0.3628 -0.3628 0.1965 0.1965 0.3885 0.3885 0.6400 0.6400 0.7967 0.7967 1.0013 1.0013 1.0552 1.0552 1.1362 1.1362 1.2811 1.2811 1.4353 1.4353 1.7149 1.7149 1.9326 1.9326 2.0629 2.0629 2.1449 2.1449 8.6174 8.6174 9.1553 9.1553 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 0.9998 0.9998 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 0.3478 0.2499 ( 10550 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0810 -18.0810 -17.9505 -17.9505 -17.8689 -17.8689 -17.7937 -17.7937 -17.7325 -17.7325 -17.6899 -17.6899 -14.1240 -14.1240 -13.7458 -13.7458 -13.4775 -13.4775 -13.4255 -13.4255 -10.3769 -10.3769 -10.1578 -10.1578 -1.1591 -1.1591 -0.9422 -0.9422 -0.6942 -0.6942 -0.4418 -0.4418 -0.2146 -0.2146 0.1187 0.1187 0.2537 0.2537 0.6485 0.6485 0.7957 0.7957 1.0232 1.0232 1.1103 1.1103 1.1477 1.1477 1.3404 1.3404 1.5316 1.5316 1.6961 1.6961 1.8011 1.8011 2.0249 2.0249 2.1439 2.1439 8.6784 8.6784 9.2375 9.2375 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 0.8464 0.8464 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 = 0.2000-0.5386-0.1874 ( 10566 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0910 -18.0910 -17.9663 -17.9663 -17.8495 -17.8495 -17.7871 -17.7871 -17.7273 -17.7273 -17.6916 -17.6916 -14.1007 -14.1007 -13.6580 -13.6580 -13.5639 -13.5639 -13.4543 -13.4543 -10.4049 -10.4049 -10.1475 -10.1475 -1.4112 -1.4112 -1.0488 -1.0488 -0.7190 -0.7190 -0.2310 -0.2310 -0.0325 -0.0325 0.2270 0.2270 0.4905 0.4905 0.6124 0.6124 0.7849 0.7849 0.9880 0.9880 1.1227 1.1227 1.2502 1.2502 1.2741 1.2741 1.4458 1.4458 1.5292 1.5292 1.8293 1.8293 1.9162 1.9162 2.0190 2.0190 9.2019 9.2019 9.6072 9.6072 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 0.9997 0.9997 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386 0.1249 ( 10567 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0927 -18.0927 -17.9662 -17.9662 -17.8477 -17.8477 -17.7880 -17.7880 -17.7258 -17.7258 -17.6920 -17.6920 -14.1055 -14.1055 -13.6482 -13.6482 -13.5614 -13.5614 -13.4620 -13.4620 -10.4060 -10.4060 -10.1471 -10.1471 -1.4305 -1.4305 -1.0621 -1.0621 -0.7347 -0.7347 -0.1814 -0.1814 -0.0289 -0.0289 0.2716 0.2716 0.5042 0.5042 0.5934 0.5934 0.7540 0.7540 0.9689 0.9689 1.1135 1.1135 1.2641 1.2641 1.3182 1.3182 1.4569 1.4569 1.5247 1.5247 1.7733 1.7733 1.9062 1.9062 2.0287 2.0287 9.2999 9.2999 9.6473 9.6473 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 0.9992 0.9992 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386 0.4373 ( 10548 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0782 -18.0782 -17.9689 -17.9689 -17.8578 -17.8578 -17.7868 -17.7868 -17.7327 -17.7327 -17.6913 -17.6913 -14.0693 -14.0693 -13.7271 -13.7271 -13.5512 -13.5512 -13.4274 -13.4274 -10.3913 -10.3913 -10.1575 -10.1575 -1.3264 -1.3264 -0.8793 -0.8793 -0.6794 -0.6794 -0.4542 -0.4542 -0.0679 -0.0679 0.0799 0.0799 0.4751 0.4751 0.6276 0.6276 0.8724 0.8724 0.9449 0.9449 1.0472 1.0472 1.1819 1.1819 1.2118 1.2118 1.4464 1.4464 1.6670 1.6670 1.8381 1.8381 2.0112 2.0112 2.1004 2.1004 8.8108 8.8108 9.4107 9.4107 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 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-1.1245 ( 10547 PWs) bands (ev): -45.6954 -45.6954 -45.6949 -45.6949 -18.0555 -18.0555 -17.9816 -17.9816 -17.8572 -17.8572 -17.8012 -17.8012 -17.7293 -17.7293 -17.6947 -17.6947 -14.0273 -14.0273 -13.8139 -13.8139 -13.4973 -13.4973 -13.4332 -13.4332 -10.3460 -10.3460 -10.2011 -10.2011 -1.1699 -1.1699 -0.8354 -0.8354 -0.6835 -0.6835 -0.4575 -0.4575 -0.1603 -0.1603 -0.0026 -0.0026 0.3345 0.3345 0.5528 0.5528 0.7601 0.7601 1.0167 1.0167 1.1214 1.1214 1.1577 1.1577 1.4047 1.4047 1.5532 1.5532 1.6543 1.6543 1.8448 1.8448 1.9775 1.9775 2.0826 2.0826 8.7506 8.7506 9.2896 9.2896 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 0.5297 0.5297 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-0.8121 ( 10558 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0520 -18.0520 -17.9843 -17.9843 -17.8560 -17.8560 -17.8040 -17.8040 -17.7283 -17.7283 -17.6954 -17.6954 -14.0220 -14.0220 -13.8242 -13.8242 -13.4849 -13.4849 -13.4401 -13.4401 -10.3363 -10.3363 -10.2109 -10.2109 -1.1297 -1.1297 -0.8884 -0.8884 -0.6316 -0.6316 -0.4308 -0.4308 -0.2518 -0.2518 -0.0241 -0.0241 0.3440 0.3440 0.5550 0.5550 0.7820 0.7820 1.0548 1.0548 1.1257 1.1257 1.1514 1.1514 1.3910 1.3910 1.5739 1.5739 1.6990 1.6990 1.8315 1.8315 1.9537 1.9537 2.0487 2.0487 8.8042 8.8042 9.2598 9.2598 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 0.1968 0.1968 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 = 0.2000-0.5386-0.4998 ( 10545 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0738 -18.0738 -17.9706 -17.9706 -17.8589 -17.8589 -17.7887 -17.7887 -17.7329 -17.7329 -17.6917 -17.6917 -14.0600 -14.0600 -13.7471 -13.7471 -13.5428 -13.5428 -13.4245 -13.4245 -10.3846 -10.3846 -10.1635 -10.1635 -1.3020 -1.3020 -0.8438 -0.8438 -0.6587 -0.6587 -0.5029 -0.5029 -0.0670 -0.0670 0.0691 0.0691 0.4338 0.4338 0.5958 0.5958 0.8829 0.8829 0.9262 0.9262 1.0675 1.0675 1.1705 1.1705 1.2071 1.2071 1.4852 1.4852 1.6539 1.6539 1.8526 1.8526 2.0196 2.0196 2.1218 2.1218 8.7516 8.7516 9.3704 9.3704 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 0.9940 0.9940 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.0000 ( 10531 PWs) bands (ev): -45.6959 -45.6959 -45.6945 -45.6945 -18.1204 -18.1204 -17.9321 -17.9321 -17.8541 -17.8541 -17.7982 -17.7982 -17.7131 -17.7131 -17.6884 -17.6884 -14.2239 -14.2239 -13.5974 -13.5974 -13.5121 -13.5121 -13.4461 -13.4461 -10.4355 -10.4355 -10.0927 -10.0927 -1.3917 -1.3917 -0.9863 -0.9863 -0.6691 -0.6691 -0.3686 -0.3686 -0.2899 -0.2899 0.0738 0.0738 0.4519 0.4519 0.5867 0.5867 0.9158 0.9158 1.1250 1.1250 1.1732 1.1732 1.2318 1.2318 1.2664 1.2664 1.5973 1.5973 1.6425 1.6425 1.7955 1.7955 1.8467 1.8467 2.1454 2.1454 8.9941 8.9941 9.2320 9.2320 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 0.0420 0.0420 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.3124 ( 10544 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1081 -18.1081 -17.9424 -17.9424 -17.8570 -17.8570 -17.7931 -17.7931 -17.7194 -17.7194 -17.6898 -17.6898 -14.1742 -14.1742 -13.5951 -13.5951 -13.5842 -13.5842 -13.4247 -13.4247 -10.4279 -10.4279 -10.1073 -10.1073 -1.3472 -1.3472 -1.0515 -1.0515 -0.5844 -0.5844 -0.4603 -0.4603 -0.2036 -0.2036 0.1431 0.1431 0.2751 0.2751 0.8703 0.8703 0.9756 0.9756 1.0475 1.0475 1.1621 1.1621 1.2245 1.2245 1.2994 1.2994 1.4094 1.4094 1.5267 1.5267 1.7453 1.7453 1.9462 1.9462 2.1196 2.1196 9.0086 9.0086 9.1944 9.1944 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 0.8876 0.8876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.6247 ( 10575 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0740 -18.0740 -17.9768 -17.9768 -17.8494 -17.8494 -17.7955 -17.7955 -17.7253 -17.7253 -17.6952 -17.6952 -14.0499 -14.0499 -13.7379 -13.7379 -13.5484 -13.5484 -13.4387 -13.4387 -10.3829 -10.3829 -10.1707 -10.1707 -1.2989 -1.2989 -0.9616 -0.9616 -0.7089 -0.7089 -0.3595 -0.3595 -0.0542 -0.0542 0.1259 0.1259 0.4218 0.4218 0.6298 0.6298 0.8363 0.8363 0.9017 0.9017 1.1422 1.1422 1.1923 1.1923 1.2089 1.2089 1.4634 1.4634 1.6745 1.6745 1.8301 1.8301 2.0157 2.0157 2.0246 2.0246 8.9682 8.9682 9.4300 9.4300 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 0.9988 0.9988 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170-0.9371 ( 10560 PWs) bands (ev): -45.6952 -45.6952 -45.6952 -45.6952 -18.0297 -18.0297 -18.0223 -18.0223 -17.8372 -17.8372 -17.8066 -17.8066 -17.7236 -17.7236 -17.6998 -17.6998 -13.8991 -13.8991 -13.8928 -13.8928 -13.4933 -13.4933 -13.4874 -13.4874 -10.2827 -10.2827 -10.2825 -10.2825 -1.0789 -1.0789 -1.0373 -1.0373 -0.4943 -0.4943 -0.4843 -0.4843 -0.1973 -0.1973 -0.1899 -0.1899 0.4161 0.4161 0.4726 0.4726 1.0446 1.0446 1.1117 1.1117 1.1848 1.1848 1.2552 1.2552 1.3575 1.3575 1.5452 1.5452 1.6712 1.6712 1.6767 1.6767 1.9073 1.9073 1.9314 1.9314 9.3597 9.3597 9.3691 9.3691 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 0.6692 0.6692 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.3748 ( 10554 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0917 -18.0917 -17.9538 -17.9538 -17.8657 -17.8657 -17.7740 -17.7740 -17.7417 -17.7417 -17.6867 -17.6867 -14.1205 -14.1205 -13.6813 -13.6813 -13.5507 -13.5507 -13.4236 -13.4236 -10.4075 -10.4075 -10.1343 -10.1343 -1.3526 -1.3526 -0.8759 -0.8759 -0.7142 -0.7142 -0.4168 -0.4168 -0.0984 -0.0984 0.0834 0.0834 0.2839 0.2839 0.7665 0.7665 0.9113 0.9113 0.9525 0.9525 1.1789 1.1789 1.2149 1.2149 1.2199 1.2199 1.4491 1.4491 1.6101 1.6101 1.8262 1.8262 1.9372 1.9372 2.1255 2.1255 8.7963 8.7963 9.3806 9.3806 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 0.9996 0.9996 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.6872 ( 10557 PWs) bands (ev): -45.6955 -45.6955 -45.6948 -45.6948 -18.0754 -18.0754 -17.9761 -17.9761 -17.8571 -17.8571 -17.7725 -17.7725 -17.7455 -17.7455 -17.6891 -17.6891 -14.0529 -14.0529 -13.7303 -13.7303 -13.5454 -13.5454 -13.4465 -13.4465 -10.3824 -10.3824 -10.1727 -10.1727 -1.3615 -1.3615 -0.8664 -0.8664 -0.6636 -0.6636 -0.4889 -0.4889 0.0048 0.0048 0.0621 0.0621 0.4824 0.4824 0.6057 0.6057 0.7872 0.7872 1.0438 1.0438 1.1131 1.1131 1.2094 1.2094 1.2409 1.2409 1.4524 1.4524 1.6398 1.6398 1.8370 1.8370 1.9575 1.9575 2.0195 2.0195 8.9544 8.9544 9.5875 9.5875 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 0.9995 0.9995 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.9996 ( 10569 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0684 -18.0684 -17.9855 -17.9855 -17.8519 -17.8519 -17.7775 -17.7775 -17.7424 -17.7424 -17.6907 -17.6907 -14.0302 -14.0302 -13.7528 -13.7528 -13.5187 -13.5187 -13.4728 -13.4728 -10.3624 -10.3624 -10.1980 -10.1980 -1.3037 -1.3037 -0.9606 -0.9606 -0.6697 -0.6697 -0.3621 -0.3621 -0.0992 -0.0992 0.0923 0.0923 0.3382 0.3382 0.5685 0.5685 0.8657 0.8657 1.1083 1.1083 1.1809 1.1809 1.2686 1.2686 1.3267 1.3267 1.5032 1.5032 1.6022 1.6022 1.7266 1.7266 1.8991 1.8991 1.9855 1.9855 9.2102 9.2102 9.6395 9.6395 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 0.9779 0.9779 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908-0.5622 ( 10542 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0822 -18.0822 -17.9668 -17.9668 -17.8616 -17.8616 -17.7698 -17.7698 -17.7467 -17.7467 -17.6878 -17.6878 -14.0783 -14.0783 -13.7076 -13.7076 -13.5576 -13.5576 -13.4322 -13.4322 -10.3965 -10.3965 -10.1531 -10.1531 -1.3801 -1.3801 -0.8376 -0.8376 -0.6754 -0.6754 -0.4855 -0.4855 -0.0233 -0.0233 0.0440 0.0440 0.4780 0.4780 0.7014 0.7014 0.8239 0.8239 0.9935 0.9935 1.0662 1.0662 1.1801 1.1801 1.2411 1.2411 1.4000 1.4000 1.6668 1.6668 1.8311 1.8311 1.9872 1.9872 2.0700 2.0700 8.8348 8.8348 9.5213 9.5213 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908-0.2499 ( 10562 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0965 -18.0965 -17.9478 -17.9478 -17.8657 -17.8657 -17.7794 -17.7794 -17.7367 -17.7367 -17.6866 -17.6866 -14.1446 -14.1446 -13.6751 -13.6751 -13.5287 -13.5287 -13.4278 -13.4278 -10.4084 -10.4084 -10.1298 -10.1298 -1.3128 -1.3128 -0.9416 -0.9416 -0.7078 -0.7078 -0.3792 -0.3792 -0.1489 -0.1489 0.1052 0.1052 0.2252 0.2252 0.7136 0.7136 0.8576 0.8576 1.0459 1.0459 1.1997 1.1997 1.2085 1.2085 1.3264 1.3264 1.4947 1.4947 1.5822 1.5822 1.7753 1.7753 1.9663 1.9663 2.1122 2.1122 8.8493 8.8493 9.2996 9.2996 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 0.9880 0.9880 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.0625 ( 10558 PWs) bands (ev): -45.6958 -45.6958 -45.6946 -45.6946 -18.1002 -18.1002 -17.9438 -17.9438 -17.8640 -17.8640 -17.7851 -17.7851 -17.7318 -17.7318 -17.6870 -17.6870 -14.1650 -14.1650 -13.6738 -13.6738 -13.4922 -13.4922 -13.4451 -13.4451 -10.4065 -10.4065 -10.1292 -10.1292 -1.2852 -1.2852 -0.9749 -0.9749 -0.6474 -0.6474 -0.4151 -0.4151 -0.3027 -0.3027 0.1574 0.1574 0.4237 0.4237 0.5965 0.5965 0.7236 0.7236 1.1319 1.1319 1.1716 1.1716 1.2204 1.2204 1.2543 1.2543 1.6256 1.6256 1.6952 1.6952 1.7682 1.7682 1.9006 1.9006 2.1040 2.1040 8.9888 8.9888 9.2133 9.2133 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 0.0055 0.0055 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 0.0308 0.5622 ( 10566 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0724 -18.0724 -17.9802 -17.9802 -17.8549 -17.8549 -17.7746 -17.7746 -17.7442 -17.7442 -17.6898 -17.6898 -14.0427 -14.0427 -13.7402 -13.7402 -13.5365 -13.5365 -13.4555 -13.4555 -10.3746 -10.3746 -10.1829 -10.1829 -1.3428 -1.3428 -0.8973 -0.8973 -0.6659 -0.6659 -0.4563 -0.4563 -0.0238 -0.0238 0.0810 0.0810 0.4353 0.4353 0.6098 0.6098 0.7572 0.7572 1.1032 1.1032 1.1382 1.1382 1.2348 1.2348 1.2584 1.2584 1.4665 1.4665 1.6240 1.6240 1.8239 1.8239 1.9197 1.9197 2.0070 2.0070 9.0391 9.0391 9.6104 9.6104 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 0.9985 0.9985 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 0.8746 ( 10573 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0623 -18.0623 -18.0028 -18.0028 -17.8423 -17.8423 -17.7717 -17.7717 -17.7444 -17.7444 -17.6921 -17.6921 -13.9744 -13.9744 -13.7586 -13.7586 -13.5444 -13.5444 -13.4979 -13.4979 -10.3516 -10.3516 -10.2239 -10.2239 -1.4057 -1.4057 -1.0786 -1.0786 -0.7145 -0.7145 -0.3188 -0.3188 0.1617 0.1617 0.3426 0.3426 0.5635 0.5635 0.6552 0.6552 0.7484 0.7484 0.8622 0.8622 1.0768 1.0768 1.2624 1.2624 1.3411 1.3411 1.3933 1.3933 1.6005 1.6005 1.6937 1.6937 1.8722 1.8722 1.9405 1.9405 9.5344 9.5344 9.8090 9.8091 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 0.0336 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 1.1870 ( 10569 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0677 -18.0677 -17.9918 -17.9918 -17.8485 -17.8485 -17.7712 -17.7712 -17.7458 -17.7458 -17.6908 -17.6908 -14.0081 -14.0081 -13.7463 -13.7463 -13.5464 -13.5464 -13.4744 -13.4744 -10.3658 -10.3658 -10.2011 -10.2011 -1.3919 -1.3919 -0.9563 -0.9563 -0.6755 -0.6755 -0.4477 -0.4477 0.0832 0.0832 0.1822 0.1822 0.5141 0.5141 0.7268 0.7268 0.7448 0.7448 0.9418 0.9418 1.0326 1.0326 1.2591 1.2591 1.3156 1.3156 1.4614 1.4614 1.6147 1.6147 1.7678 1.7678 1.8712 1.8712 1.9884 1.9884 9.2503 9.2503 9.7446 9.7446 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 0.9990 0.9990 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308-0.3748 ( 10551 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0783 -18.0783 -17.9614 -17.9614 -17.8643 -17.8643 -17.7855 -17.7855 -17.7373 -17.7373 -17.6894 -17.6894 -14.0956 -14.0956 -13.7414 -13.7414 -13.5037 -13.5037 -13.4330 -13.4330 -10.3789 -10.3789 -10.1637 -10.1637 -1.2295 -1.2295 -0.8963 -0.8963 -0.7039 -0.7039 -0.4127 -0.4127 -0.1750 -0.1750 0.0919 0.0919 0.2985 0.2985 0.5660 0.5660 0.7795 0.7795 1.0610 1.0610 1.1586 1.1586 1.1875 1.1875 1.3546 1.3546 1.5427 1.5427 1.6471 1.6471 1.8075 1.8075 1.9708 1.9708 2.0945 2.0945 8.7867 8.7867 9.3571 9.3571 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 0.7085 0.7085 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308-0.0625 ( 10542 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0829 -18.0829 -17.9409 -17.9409 -17.8721 -17.8721 -17.8017 -17.8017 -17.7279 -17.7279 -17.6909 -17.6909 -14.1474 -14.1474 -13.7505 -13.7505 -13.4449 -13.4449 -13.4288 -13.4288 -10.3730 -10.3730 -10.1553 -10.1553 -1.1059 -1.1059 -1.0034 -1.0034 -0.5868 -0.5868 -0.5085 -0.5085 -0.3628 -0.3628 0.1965 0.1965 0.3885 0.3885 0.6400 0.6400 0.7967 0.7967 1.0013 1.0013 1.0553 1.0553 1.1362 1.1362 1.2811 1.2811 1.4353 1.4353 1.7149 1.7149 1.9326 1.9326 2.0629 2.0629 2.1449 2.1449 8.6174 8.6174 9.1553 9.1553 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 0.9998 0.9998 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 0.0308 0.2499 ( 10550 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0810 -18.0810 -17.9505 -17.9505 -17.8689 -17.8689 -17.7937 -17.7937 -17.7325 -17.7325 -17.6899 -17.6899 -14.1240 -14.1240 -13.7457 -13.7457 -13.4775 -13.4775 -13.4255 -13.4255 -10.3769 -10.3769 -10.1578 -10.1578 -1.1591 -1.1591 -0.9422 -0.9422 -0.6942 -0.6942 -0.4418 -0.4418 -0.2146 -0.2146 0.1187 0.1187 0.2537 0.2537 0.6485 0.6485 0.7957 0.7957 1.0232 1.0232 1.1102 1.1102 1.1476 1.1476 1.3404 1.3404 1.5316 1.5316 1.6961 1.6961 1.8011 1.8011 2.0249 2.0249 2.1439 2.1439 8.6784 8.6784 9.2375 9.2375 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 0.8464 0.8464 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 0.2524 0.7497 ( 10564 PWs) bands (ev): -45.6953 -45.6953 -45.6951 -45.6951 -18.0441 -18.0441 -18.0204 -18.0204 -17.8335 -17.8335 -17.7922 -17.7922 -17.7287 -17.7287 -17.6978 -17.6978 -13.9102 -13.9102 -13.8305 -13.8305 -13.5248 -13.5248 -13.5091 -13.5091 -10.3128 -10.3128 -10.2654 -10.2654 -1.3032 -1.3032 -1.1260 -1.1260 -0.6082 -0.6082 -0.4211 -0.4211 0.0507 0.0507 0.2279 0.2279 0.4729 0.4729 0.5946 0.5946 0.9436 0.9436 1.0020 1.0020 1.1466 1.1466 1.2282 1.2282 1.3363 1.3363 1.3944 1.3944 1.6075 1.6075 1.7310 1.7310 1.8381 1.8381 1.8936 1.8936 9.5173 9.5173 9.6318 9.6318 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 1.0620 ( 10576 PWs) bands (ev): -45.6953 -45.6953 -45.6951 -45.6951 -18.0421 -18.0421 -18.0249 -18.0249 -17.8310 -17.8310 -17.7923 -17.7923 -17.7277 -17.7277 -17.6986 -17.6986 -13.8924 -13.8924 -13.8380 -13.8380 -13.5279 -13.5279 -13.5164 -13.5164 -10.3068 -10.3068 -10.2744 -10.2744 -1.3204 -1.3204 -1.1805 -1.1805 -0.6067 -0.6067 -0.4201 -0.4201 0.1515 0.1515 0.3287 0.3287 0.5185 0.5185 0.6098 0.6098 0.8649 0.8649 0.9464 0.9464 1.1223 1.1223 1.1880 1.1880 1.3220 1.3220 1.3948 1.3948 1.6411 1.6411 1.7441 1.7441 1.8178 1.8178 1.8684 1.8684 9.5465 9.5465 9.6075 9.6075 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 1.3744 ( 10546 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0485 -18.0485 -17.9985 -17.9985 -17.8478 -17.8478 -17.7986 -17.7986 -17.7299 -17.7299 -17.6956 -17.6956 -13.9843 -13.9843 -13.8256 -13.8256 -13.4902 -13.4902 -13.4723 -13.4723 -10.3257 -10.3257 -10.2327 -10.2327 -1.1294 -1.1294 -0.9548 -0.9548 -0.5781 -0.5781 -0.4036 -0.4036 -0.2426 -0.2426 -0.1470 -0.1470 0.3595 0.3595 0.5025 0.5025 0.9571 0.9571 1.1273 1.1273 1.1792 1.1792 1.2173 1.2173 1.3500 1.3500 1.5893 1.5893 1.6785 1.6785 1.7442 1.7442 1.8964 1.8964 1.9674 1.9674 9.1427 9.1427 9.4062 9.4062 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 0.0735 0.0735 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524-0.1874 ( 10527 PWs) bands (ev): -45.6954 -45.6954 -45.6949 -45.6949 -18.0480 -18.0480 -17.9722 -17.9722 -17.8616 -17.8616 -17.8198 -17.8198 -17.7217 -17.7217 -17.6981 -17.6981 -14.0535 -14.0535 -13.8446 -13.8446 -13.4375 -13.4375 -13.4326 -13.4326 -10.3243 -10.3243 -10.2101 -10.2101 -1.0815 -1.0815 -1.0358 -1.0358 -0.5518 -0.5518 -0.5053 -0.5053 -0.2272 -0.2272 0.2309 0.2309 0.3957 0.3957 0.6274 0.6274 0.7995 0.7995 0.9314 0.9314 1.0128 1.0128 1.0830 1.0830 1.3387 1.3387 1.5337 1.5337 1.6123 1.6123 1.8505 1.8505 2.0723 2.0723 2.1007 2.1007 8.5801 8.5801 8.9426 8.9426 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 0.8254 0.8254 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 0.1249 ( 10528 PWs) bands (ev): -45.6954 -45.6954 -45.6949 -45.6949 -18.0478 -18.0478 -17.9691 -17.9691 -17.8628 -17.8628 -17.8231 -17.8231 -17.7202 -17.7202 -17.6989 -17.6989 -14.0606 -14.0606 -13.8474 -13.8474 -13.4315 -13.4315 -13.4282 -13.4282 -10.3235 -10.3235 -10.2082 -10.2082 -1.0894 -1.0894 -1.0583 -1.0583 -0.5662 -0.5662 -0.5328 -0.5328 -0.1469 -0.1469 0.2919 0.2919 0.4405 0.4405 0.6340 0.6340 0.7836 0.7836 0.8868 0.8868 1.0001 1.0001 1.0815 1.0815 1.3284 1.3284 1.4917 1.4917 1.5853 1.5853 1.8226 1.8226 2.1095 2.1095 2.1279 2.1279 8.5148 8.5148 8.8897 8.8897 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 0.9904 0.9904 0.0963 0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 0.4373 ( 10537 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0488 -18.0488 -17.9925 -17.9925 -17.8514 -17.8514 -17.8024 -17.8024 -17.7288 -17.7288 -17.6956 -17.6956 -14.0015 -14.0015 -13.8289 -13.8289 -13.4784 -13.4784 -13.4628 -13.4628 -10.3264 -10.3264 -10.2263 -10.2263 -1.0896 -1.0896 -0.9541 -0.9541 -0.5497 -0.5497 -0.4210 -0.4210 -0.3054 -0.3054 -0.1227 -0.1227 0.3499 0.3499 0.5099 0.5099 0.9207 0.9207 1.1003 1.1003 1.1643 1.1643 1.1727 1.1727 1.3522 1.3522 1.5903 1.5903 1.7600 1.7600 1.7940 1.7940 1.8775 1.8775 1.9877 1.9877 9.0168 9.0168 9.2944 9.2944 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 0.0683 0.0683 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 = 0.4000-0.6340-0.0000 ( 10580 PWs) bands (ev): -45.6955 -45.6955 -45.6949 -45.6949 -18.0683 -18.0683 -17.9991 -17.9991 -17.8271 -17.8271 -17.8014 -17.8014 -17.7153 -17.7153 -17.7037 -17.7037 -13.9951 -13.9951 -13.7293 -13.7293 -13.5542 -13.5542 -13.4972 -13.4972 -10.3642 -10.3642 -10.2105 -10.2105 -1.4211 -1.4211 -1.1552 -1.1552 -0.7419 -0.7419 -0.1465 -0.1465 0.2532 0.2532 0.3866 0.3866 0.4303 0.4303 0.7079 0.7079 0.7539 0.7539 0.8640 0.8640 0.9551 0.9551 1.2813 1.2813 1.3209 1.3209 1.3643 1.3643 1.6166 1.6166 1.6584 1.6584 1.8924 1.8924 1.9650 1.9650 9.4426 9.4426 9.8334 9.8334 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 0.0105 0.0105 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340 0.3124 ( 10575 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0596 -18.0596 -17.9963 -17.9963 -17.8396 -17.8396 -17.7997 -17.7997 -17.7235 -17.7235 -17.6984 -17.6984 -13.9913 -13.9913 -13.7823 -13.7823 -13.5351 -13.5351 -13.4656 -13.4656 -10.3534 -10.3534 -10.2110 -10.2110 -1.2639 -1.2639 -1.0124 -1.0124 -0.6846 -0.6846 -0.3365 -0.3365 -0.0388 -0.0388 0.0672 0.0672 0.3473 0.3473 0.6884 0.6884 0.7924 0.7924 1.0098 1.0098 1.1657 1.1657 1.2048 1.2048 1.3049 1.3049 1.4827 1.4827 1.6872 1.6872 1.7884 1.7884 1.8880 1.8880 1.9726 1.9726 9.2412 9.2412 9.5431 9.5431 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 0.9950 0.9950 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340 0.6247 ( 10551 PWs) bands (ev): -45.6953 -45.6953 -45.6951 -45.6951 -18.0366 -18.0366 -17.9950 -17.9950 -17.8532 -17.8532 -17.8152 -17.8152 -17.7226 -17.7226 -17.6989 -17.6989 -13.9809 -13.9809 -13.8769 -13.8769 -13.4836 -13.4836 -13.4285 -13.4285 -10.3191 -10.3191 -10.2263 -10.2263 -1.1371 -1.1371 -0.8319 -0.8319 -0.6685 -0.6685 -0.4370 -0.4370 -0.1680 -0.1680 -0.0231 -0.0231 0.3367 0.3367 0.5943 0.5943 0.7449 0.7449 0.9467 0.9467 1.0708 1.0708 1.1260 1.1260 1.4569 1.4569 1.5563 1.5563 1.6781 1.6781 1.8454 1.8454 1.9651 1.9651 2.1103 2.1103 8.6786 8.6786 9.1488 9.1488 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 0.9992 0.9992 0.4719 0.4719 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340-0.9371 ( 10538 PWs) bands (ev): -45.6952 -45.6952 -45.6952 -45.6952 -18.0126 -18.0126 -18.0066 -18.0066 -17.8516 -17.8516 -17.8332 -17.8332 -17.7162 -17.7162 -17.7034 -17.7034 -13.9502 -13.9502 -13.9471 -13.9471 -13.4362 -13.4362 -13.4334 -13.4334 -10.2685 -10.2685 -10.2683 -10.2683 -1.0735 -1.0735 -1.0489 -1.0489 -0.5450 -0.5450 -0.5015 -0.5015 -0.0552 -0.0552 0.0630 0.0630 0.4459 0.4459 0.6116 0.6116 0.8561 0.8561 0.8951 0.8951 1.0037 1.0037 1.0409 1.0409 1.4115 1.4115 1.4757 1.4757 1.7087 1.7087 1.7243 1.7243 2.0747 2.0747 2.0876 2.0876 8.6876 8.6876 8.6898 8.6898 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 0.9970 0.9970 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 = 0.4000-0.4124 0.1874 ( 10566 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0910 -18.0910 -17.9663 -17.9663 -17.8495 -17.8495 -17.7871 -17.7871 -17.7273 -17.7273 -17.6916 -17.6916 -14.1007 -14.1007 -13.6579 -13.6579 -13.5639 -13.5639 -13.4542 -13.4542 -10.4049 -10.4049 -10.1475 -10.1475 -1.4112 -1.4112 -1.0488 -1.0488 -0.7190 -0.7190 -0.2310 -0.2310 -0.0325 -0.0325 0.2270 0.2270 0.4905 0.4905 0.6124 0.6124 0.7849 0.7849 0.9880 0.9880 1.1227 1.1227 1.2502 1.2502 1.2741 1.2741 1.4458 1.4458 1.5292 1.5292 1.8293 1.8293 1.9162 1.9162 2.0190 2.0190 9.2019 9.2019 9.6072 9.6072 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 0.9997 0.9997 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124 0.4998 ( 10545 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0738 -18.0738 -17.9706 -17.9706 -17.8589 -17.8589 -17.7887 -17.7887 -17.7329 -17.7329 -17.6917 -17.6917 -14.0600 -14.0600 -13.7470 -13.7470 -13.5428 -13.5428 -13.4245 -13.4245 -10.3846 -10.3846 -10.1635 -10.1635 -1.3020 -1.3020 -0.8438 -0.8438 -0.6587 -0.6587 -0.5029 -0.5029 -0.0670 -0.0670 0.0691 0.0691 0.4338 0.4338 0.5958 0.5958 0.8829 0.8829 0.9262 0.9262 1.0675 1.0675 1.1705 1.1705 1.2071 1.2071 1.4852 1.4852 1.6539 1.6539 1.8526 1.8526 2.0196 2.0196 2.1218 2.1218 8.7516 8.7516 9.3704 9.3704 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 0.9940 0.9940 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124 0.8121 ( 10558 PWs) bands (ev): -45.6954 -45.6954 -45.6950 -45.6950 -18.0520 -18.0520 -17.9843 -17.9843 -17.8560 -17.8560 -17.8040 -17.8040 -17.7283 -17.7283 -17.6954 -17.6954 -14.0220 -14.0220 -13.8242 -13.8242 -13.4850 -13.4850 -13.4401 -13.4401 -10.3363 -10.3363 -10.2109 -10.2109 -1.1297 -1.1297 -0.8884 -0.8884 -0.6316 -0.6316 -0.4308 -0.4308 -0.2518 -0.2518 -0.0242 -0.0242 0.3440 0.3440 0.5550 0.5550 0.7820 0.7820 1.0547 1.0547 1.1257 1.1257 1.1514 1.1514 1.3910 1.3910 1.5739 1.5739 1.6990 1.6990 1.8315 1.8315 1.9537 1.9537 2.0487 2.0487 8.8042 8.8042 9.2598 9.2598 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 0.1967 0.1967 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 = 0.4000-0.4124-0.7497 ( 10547 PWs) bands (ev): -45.6954 -45.6954 -45.6949 -45.6949 -18.0555 -18.0555 -17.9816 -17.9816 -17.8572 -17.8572 -17.8012 -17.8012 -17.7293 -17.7293 -17.6947 -17.6947 -14.0273 -14.0273 -13.8139 -13.8139 -13.4973 -13.4973 -13.4332 -13.4332 -10.3460 -10.3460 -10.2011 -10.2011 -1.1699 -1.1699 -0.8354 -0.8354 -0.6835 -0.6835 -0.4575 -0.4575 -0.1603 -0.1603 -0.0026 -0.0026 0.3345 0.3345 0.5528 0.5528 0.7601 0.7601 1.0167 1.0167 1.1214 1.1214 1.1577 1.1577 1.4047 1.4047 1.5532 1.5532 1.6543 1.6543 1.8448 1.8448 1.9775 1.9775 2.0825 2.0825 8.7506 8.7506 9.2896 9.2896 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 0.5296 0.5296 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124-0.4373 ( 10548 PWs) bands (ev): -45.6956 -45.6956 -45.6948 -45.6948 -18.0782 -18.0782 -17.9689 -17.9689 -17.8578 -17.8578 -17.7868 -17.7868 -17.7327 -17.7327 -17.6913 -17.6913 -14.0693 -14.0693 -13.7271 -13.7271 -13.5512 -13.5512 -13.4274 -13.4274 -10.3913 -10.3913 -10.1575 -10.1575 -1.3264 -1.3264 -0.8793 -0.8793 -0.6794 -0.6794 -0.4542 -0.4542 -0.0679 -0.0679 0.0799 0.0799 0.4751 0.4751 0.6275 0.6275 0.8724 0.8724 0.9449 0.9449 1.0472 1.0472 1.1819 1.1819 1.2118 1.2118 1.4464 1.4464 1.6670 1.6670 1.8381 1.8381 2.0112 2.0112 2.1004 2.1004 8.8108 8.8108 9.4108 9.4108 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 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124-0.1249 ( 10567 PWs) bands (ev): -45.6957 -45.6957 -45.6947 -45.6947 -18.0927 -18.0927 -17.9662 -17.9662 -17.8477 -17.8477 -17.7880 -17.7880 -17.7258 -17.7258 -17.6920 -17.6920 -14.1055 -14.1055 -13.6481 -13.6481 -13.5614 -13.5614 -13.4620 -13.4620 -10.4060 -10.4060 -10.1471 -10.1471 -1.4305 -1.4305 -1.0621 -1.0621 -0.7347 -0.7347 -0.1814 -0.1814 -0.0289 -0.0289 0.2716 0.2716 0.5042 0.5042 0.5934 0.5934 0.7540 0.7540 0.9689 0.9689 1.1135 1.1135 1.2641 1.2641 1.3182 1.3182 1.4569 1.4569 1.5247 1.5247 1.7733 1.7733 1.9062 1.9062 2.0287 2.0287 9.2999 9.2999 9.6473 9.6473 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 0.9992 0.9992 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5548 ev ! total energy = -390.05960446 Ry Harris-Foulkes estimate = -390.05960446 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.58396489 Ry hartree contribution = 161.21425695 Ry xc contribution = -89.85694202 Ry ewald contribution = -186.83251131 Ry smearing contrib. (-TS) = -0.00044319 Ry convergence has been achieved in 18 iterations Writing output data file NaIO2.save init_run : 6.83s CPU 7.01s WALL ( 1 calls) electrons : 408.93s CPU 412.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.43s CPU 6.54s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 345.35s CPU 348.54s WALL ( 18 calls) sum_band : 61.84s CPU 62.28s WALL ( 18 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 19 calls) v_h : 0.03s CPU 0.02s WALL ( 19 calls) v_xc : 0.20s CPU 0.22s WALL ( 19 calls) newd : 1.23s CPU 1.27s WALL ( 19 calls) mix_rho : 0.18s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.28s WALL ( 2664 calls) cegterg : 333.19s CPU 335.85s WALL ( 1296 calls) Called by sum_band: sum_band:bec : 3.69s CPU 3.68s WALL ( 1296 calls) addusdens : 1.03s CPU 1.05s WALL ( 18 calls) Called by *egterg: h_psi : 254.92s CPU 257.25s WALL ( 4987 calls) s_psi : 8.66s CPU 8.56s WALL ( 4987 calls) g_psi : 0.49s CPU 0.48s WALL ( 3619 calls) cdiaghg : 39.91s CPU 40.07s WALL ( 4915 calls) cegterg:over : 10.48s CPU 10.55s WALL ( 3619 calls) cegterg:upda : 9.68s CPU 9.66s WALL ( 3619 calls) cegterg:last : 3.31s CPU 3.38s WALL ( 1308 calls) cdiaghg:chol : 2.36s CPU 2.37s WALL ( 4915 calls) cdiaghg:inve : 1.50s CPU 1.53s WALL ( 4915 calls) cdiaghg:para : 2.57s CPU 2.65s WALL ( 9830 calls) Called by h_psi: h_psi:vloc : 234.89s CPU 236.88s WALL ( 4987 calls) h_psi:vnl : 19.04s CPU 19.33s WALL ( 4987 calls) add_vuspsi : 9.18s CPU 9.10s WALL ( 4987 calls) General routines calbec : 13.82s CPU 14.19s WALL ( 6283 calls) fft : 0.49s CPU 0.45s WALL ( 573 calls) ffts : 0.06s CPU 0.06s WALL ( 148 calls) fftw : 261.97s CPU 264.28s WALL ( 1065956 calls) interpolate : 0.19s CPU 0.19s WALL ( 148 calls) Parallel routines fft_scatter : 84.27s CPU 84.81s WALL ( 1066677 calls) PWSCF : 7m 5.03s CPU 7m14.33s WALL This run was terminated on: 11:25: 7 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=