Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:54 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 = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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 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. # 2 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 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 0.36 Mb ( 592, 40) NL pseudopotentials 0.43 Mb ( 296, 96) 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 1.45 Mb ( 592, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 31.98726, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.3 total cpu time spent up to now is 29.0 secs total energy = -261.64780203 Ry Harris-Foulkes estimate = -261.72203381 Ry estimated scf accuracy < 0.11834305 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 2.7 total cpu time spent up to now is 42.3 secs total energy = -261.67516380 Ry Harris-Foulkes estimate = -261.68978363 Ry estimated scf accuracy < 0.02830934 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 2.1 total cpu time spent up to now is 54.6 secs total energy = -261.68116003 Ry Harris-Foulkes estimate = -261.68114578 Ry estimated scf accuracy < 0.00074874 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 5.4 total cpu time spent up to now is 69.6 secs total energy = -261.68126739 Ry Harris-Foulkes estimate = -261.68126158 Ry estimated scf accuracy < 0.00000443 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.2 total cpu time spent up to now is 83.7 secs total energy = -261.68127021 Ry Harris-Foulkes estimate = -261.68126990 Ry estimated scf accuracy < 0.00000035 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.1 total cpu time spent up to now is 97.1 secs total energy = -261.68127035 Ry Harris-Foulkes estimate = -261.68127030 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-11, avg # of iterations = 2.6 total cpu time spent up to now is 110.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10601 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2562 -23.2562 -23.2518 -23.2518 -23.0849 -23.0849 -23.0793 -23.0793 -23.0660 -23.0660 -23.0638 -23.0638 -10.0119 -10.0119 -9.4022 -9.4022 -0.9846 -0.9846 -0.1224 -0.1224 -0.0631 -0.0631 0.3278 0.3278 0.6334 0.6334 1.4661 1.4661 2.5668 2.5668 5.1931 5.1931 5.5836 5.5836 7.4057 7.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3124 ( 10539 PWs) bands (ev): -51.2310 -51.2310 -51.2307 -51.2307 -23.2559 -23.2559 -23.2520 -23.2520 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9605 -9.9605 -9.4343 -9.4343 -0.9810 -0.9810 -0.4582 -0.4582 -0.0648 -0.0648 0.1645 0.1645 0.4663 0.4663 1.5299 1.5299 3.4397 3.4397 5.5747 5.5747 5.9074 5.9074 6.2704 6.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6247 ( 10588 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2529 -23.2529 -23.0836 -23.0836 -23.0808 -23.0808 -23.0654 -23.0654 -23.0644 -23.0644 -9.8300 -9.8300 -9.5285 -9.5285 -1.0149 -1.0149 -0.8231 -0.8231 -0.2753 -0.2753 -0.0436 -0.0436 0.6536 0.6536 1.4715 1.4715 4.4820 4.4820 4.5086 4.5086 6.4142 6.4142 6.8980 6.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9371 ( 10574 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2541 -23.2541 -23.2541 -23.2541 -23.0822 -23.0822 -23.0822 -23.0822 -23.0649 -23.0649 -23.0649 -23.0649 -9.6707 -9.6707 -9.6707 -9.6707 -1.0055 -1.0055 -1.0055 -1.0055 -0.2276 -0.2276 -0.2276 -0.2276 1.1068 1.1068 1.1068 1.1068 4.1900 4.1900 4.1900 4.1900 6.8207 6.8207 6.8207 6.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216 0.1874 ( 10563 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2559 -23.2559 -23.2520 -23.2520 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9632 -9.9632 -9.4403 -9.4403 -0.9692 -0.9692 -0.4873 -0.4873 -0.0354 -0.0354 0.3124 0.3124 0.5519 0.5519 1.4380 1.4380 3.2750 3.2750 5.2632 5.2632 6.1568 6.1568 6.7968 6.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216 0.4998 ( 10553 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0838 -23.0838 -23.0804 -23.0804 -23.0655 -23.0655 -23.0641 -23.0641 -9.8711 -9.8711 -9.5043 -9.5043 -1.0505 -1.0505 -0.7856 -0.7856 -0.1354 -0.1354 0.1448 0.1448 0.6100 0.6100 1.4454 1.4454 4.3369 4.3369 5.0844 5.0844 5.8849 5.8849 6.4551 6.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216 0.8121 ( 10575 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2545 -23.2545 -23.2536 -23.2536 -23.0828 -23.0828 -23.0816 -23.0816 -23.0651 -23.0651 -23.0646 -23.0646 -9.7392 -9.7392 -9.6138 -9.6138 -1.0891 -1.0891 -0.9053 -0.9053 -0.3036 -0.3036 0.0257 0.0257 0.9129 0.9129 1.2421 1.2421 4.3102 4.3102 4.4767 4.4767 6.2934 6.2934 6.8410 6.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.7497 ( 10572 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0813 -23.0813 -23.0652 -23.0652 -23.0645 -23.0645 -9.7657 -9.7657 -9.5901 -9.5901 -1.0905 -1.0905 -0.8895 -0.8895 -0.2808 -0.2808 0.0396 0.0396 0.8434 0.8434 1.2984 1.2984 4.3774 4.3774 4.5504 4.5504 6.1931 6.1931 6.7998 6.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.4373 ( 10556 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2555 -23.2555 -23.2525 -23.2525 -23.0840 -23.0840 -23.0802 -23.0802 -23.0656 -23.0656 -23.0640 -23.0640 -9.8945 -9.8945 -9.4871 -9.4871 -1.0303 -1.0303 -0.7444 -0.7444 -0.0973 -0.0973 0.1798 0.1798 0.5753 0.5753 1.4581 1.4581 4.1191 4.1191 5.3285 5.3285 5.8781 5.8781 6.3648 6.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2216-0.1249 ( 10572 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2520 -23.2520 -23.0846 -23.0846 -23.0795 -23.0795 -23.0658 -23.0658 -23.0638 -23.0638 -9.9725 -9.9725 -9.4344 -9.4344 -0.9626 -0.9626 -0.4162 -0.4162 -0.0498 -0.0498 0.3325 0.3325 0.5638 0.5638 1.4255 1.4255 3.1458 3.1458 5.1735 5.1735 6.1244 6.1244 6.8942 6.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.3748 ( 10554 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2527 -23.2527 -23.0837 -23.0837 -23.0805 -23.0805 -23.0655 -23.0655 -23.0641 -23.0641 -9.8623 -9.8623 -9.5236 -9.5236 -1.0387 -1.0387 -0.9189 -0.9189 -0.0556 -0.0556 0.4592 0.4592 0.6610 0.6610 1.2724 1.2724 4.3221 4.3221 5.2769 5.2769 5.8136 5.8136 6.5889 6.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.6872 ( 10557 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0643 -23.0643 -9.8105 -9.8105 -9.5650 -9.5650 -1.0943 -1.0943 -0.8843 -0.8843 -0.2026 -0.2026 0.3351 0.3351 0.8139 0.8139 1.2242 1.2242 4.5473 4.5473 4.9274 4.9274 5.8309 5.8309 6.3966 6.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.9996 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0812 -23.0812 -23.0653 -23.0653 -23.0644 -23.0644 -9.7920 -9.7920 -9.5810 -9.5810 -1.0552 -1.0552 -0.8312 -0.8312 -0.3171 -0.3171 0.2483 0.2483 0.8663 0.8663 1.2312 1.2312 4.3404 4.3404 4.8323 4.8323 5.9298 5.9298 6.6931 6.6931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432-0.5622 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8304 -9.8304 -9.5484 -9.5484 -1.1003 -1.1003 -0.9195 -0.9195 -0.1137 -0.1137 0.4120 0.4120 0.7445 0.7445 1.2334 1.2334 4.7614 4.7614 4.8621 4.8621 5.7726 5.7726 6.3663 6.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432-0.2499 ( 10562 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0838 -23.0838 -23.0804 -23.0804 -23.0655 -23.0655 -23.0641 -23.0641 -9.8801 -9.8801 -9.5106 -9.5106 -0.9866 -0.9866 -0.8459 -0.8459 -0.0950 -0.0950 0.4137 0.4137 0.6602 0.6602 1.3073 1.3073 4.0622 4.0622 5.3103 5.3103 5.9471 5.9471 6.4790 6.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4432 0.0625 ( 10558 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2525 -23.2525 -23.0839 -23.0839 -23.0803 -23.0803 -23.0655 -23.0655 -23.0641 -23.0641 -9.8950 -9.8950 -9.5001 -9.5001 -0.9478 -0.9478 -0.6769 -0.6769 -0.2188 -0.2188 0.3412 0.3412 0.6692 0.6692 1.3489 1.3489 3.8734 3.8734 5.1468 5.1468 6.0173 6.0173 6.7219 6.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954 0.1874 ( 10563 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2559 -23.2559 -23.2520 -23.2520 -23.0845 -23.0845 -23.0796 -23.0796 -23.0658 -23.0658 -23.0638 -23.0638 -9.9632 -9.9632 -9.4403 -9.4403 -0.9692 -0.9692 -0.4873 -0.4873 -0.0354 -0.0354 0.3124 0.3124 0.5519 0.5519 1.4380 1.4380 3.2750 3.2750 5.2632 5.2632 6.1568 6.1568 6.7967 6.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954 0.4998 ( 10553 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0838 -23.0838 -23.0804 -23.0804 -23.0655 -23.0655 -23.0641 -23.0641 -9.8711 -9.8711 -9.5043 -9.5043 -1.0505 -1.0505 -0.7856 -0.7856 -0.1354 -0.1354 0.1448 0.1448 0.6100 0.6100 1.4454 1.4454 4.3369 4.3369 5.0844 5.0844 5.8849 5.8849 6.4551 6.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954 0.8121 ( 10575 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2545 -23.2545 -23.2536 -23.2536 -23.0828 -23.0828 -23.0816 -23.0816 -23.0651 -23.0651 -23.0646 -23.0646 -9.7392 -9.7392 -9.6138 -9.6138 -1.0891 -1.0891 -0.9053 -0.9053 -0.3036 -0.3036 0.0257 0.0257 0.9129 0.9129 1.2421 1.2421 4.3102 4.3102 4.4767 4.4767 6.2934 6.2934 6.8410 6.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.7497 ( 10572 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0813 -23.0813 -23.0652 -23.0652 -23.0645 -23.0645 -9.7657 -9.7657 -9.5901 -9.5901 -1.0905 -1.0905 -0.8895 -0.8895 -0.2808 -0.2808 0.0396 0.0396 0.8434 0.8434 1.2984 1.2984 4.3774 4.3774 4.5504 4.5504 6.1931 6.1931 6.7998 6.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.4373 ( 10556 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2555 -23.2555 -23.2525 -23.2525 -23.0840 -23.0840 -23.0802 -23.0802 -23.0656 -23.0656 -23.0640 -23.0640 -9.8945 -9.8945 -9.4871 -9.4871 -1.0303 -1.0303 -0.7444 -0.7444 -0.0973 -0.0973 0.1798 0.1798 0.5753 0.5753 1.4581 1.4581 4.1191 4.1191 5.3285 5.3285 5.8781 5.8781 6.3648 6.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0954-0.1249 ( 10572 PWs) bands (ev): -51.2311 -51.2311 -51.2307 -51.2307 -23.2560 -23.2560 -23.2520 -23.2520 -23.0846 -23.0846 -23.0795 -23.0795 -23.0658 -23.0658 -23.0638 -23.0638 -9.9725 -9.9725 -9.4344 -9.4344 -0.9626 -0.9626 -0.4162 -0.4162 -0.0498 -0.0498 0.3325 0.3325 0.5638 0.5638 1.4255 1.4255 3.1458 3.1458 5.1735 5.1735 6.1244 6.1244 6.8943 6.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262 0.3748 ( 10552 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2525 -23.2525 -23.0839 -23.0839 -23.0802 -23.0802 -23.0655 -23.0655 -23.0641 -23.0641 -9.8961 -9.8961 -9.4994 -9.4994 -0.9449 -0.9449 -0.6570 -0.6570 -0.2351 -0.2351 0.3351 0.3351 0.6697 0.6697 1.3524 1.3524 3.8615 3.8615 5.1308 5.1308 6.0146 6.0147 6.8271 6.8272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262 0.6872 ( 10573 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0813 -23.0813 -23.0653 -23.0653 -23.0645 -23.0645 -9.7763 -9.7763 -9.5783 -9.5783 -1.0658 -1.0658 -0.8561 -0.8561 -0.3645 -0.3645 0.0587 0.0587 0.8286 0.8286 1.2832 1.2832 4.3957 4.3957 4.5074 4.5074 6.2246 6.2246 6.9911 6.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262 0.9996 ( 10578 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2543 -23.2543 -23.2539 -23.2539 -23.0825 -23.0825 -23.0819 -23.0819 -23.0651 -23.0651 -23.0647 -23.0647 -9.6965 -9.6965 -9.6458 -9.6458 -1.0985 -1.0985 -0.8950 -0.8950 -0.3914 -0.3914 0.0039 0.0039 0.9381 0.9381 1.1558 1.1558 4.2257 4.2257 4.3284 4.3284 6.6069 6.6069 6.9261 6.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262-0.5622 ( 10571 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2530 -23.2530 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0643 -23.0643 -9.8281 -9.8281 -9.5411 -9.5411 -1.0201 -1.0201 -0.8041 -0.8041 -0.3242 -0.3242 0.1426 0.1426 0.7552 0.7552 1.3487 1.3487 4.3563 4.3563 4.8178 4.8178 5.9884 5.9884 6.7454 6.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262-0.2499 ( 10565 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2556 -23.2556 -23.2523 -23.2523 -23.0842 -23.0842 -23.0800 -23.0800 -23.0657 -23.0657 -23.0639 -23.0639 -9.9301 -9.9301 -9.4813 -9.4813 -0.9105 -0.9105 -0.5107 -0.5107 -0.1738 -0.1738 0.4666 0.4666 0.6531 0.6531 1.2847 1.2847 3.4612 3.4612 4.8941 4.8941 6.6173 6.6173 6.8172 6.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1262 0.0625 ( 10564 PWs) bands (ev): -51.2310 -51.2310 -51.2307 -51.2307 -23.2557 -23.2557 -23.2521 -23.2521 -23.0843 -23.0843 -23.0797 -23.0797 -23.0657 -23.0657 -23.0639 -23.0639 -9.9575 -9.9575 -9.4680 -9.4680 -0.8848 -0.8848 -0.3290 -0.3290 -0.1139 -0.1139 0.5134 0.5134 0.7618 0.7618 1.1435 1.1435 3.0889 3.0889 4.6162 4.6162 6.5945 6.5945 6.9870 6.9870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 0.5622 ( 10566 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0644 -23.0644 -9.8023 -9.8023 -9.5720 -9.5720 -1.0813 -1.0813 -0.8635 -0.8635 -0.2490 -0.2490 0.2982 0.2982 0.8391 0.8391 1.2252 1.2252 4.4498 4.4498 4.9059 4.9059 5.8795 5.8796 6.4821 6.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 0.8746 ( 10573 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2535 -23.2535 -23.0829 -23.0829 -23.0815 -23.0815 -23.0652 -23.0652 -23.0646 -23.0646 -9.7516 -9.7516 -9.5982 -9.5982 -1.0824 -1.0824 -0.8763 -0.8763 -0.3723 -0.3723 0.0409 0.0409 0.8680 0.8680 1.2387 1.2387 4.3424 4.3424 4.4395 4.4395 6.3185 6.3185 7.0684 7.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 1.1870 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0812 -23.0812 -23.0653 -23.0653 -23.0645 -23.0645 -9.7765 -9.7765 -9.5843 -9.5843 -1.0892 -1.0892 -0.8865 -0.8865 -0.3096 -0.3096 0.1645 0.1645 0.8650 0.8650 1.2321 1.2321 4.4724 4.4724 4.6440 4.6440 6.0561 6.0561 6.6646 6.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478-0.3748 ( 10551 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2529 -23.2529 -23.0834 -23.0834 -23.0808 -23.0808 -23.0653 -23.0653 -23.0642 -23.0642 -9.8422 -9.8422 -9.5564 -9.5564 -1.0157 -1.0157 -0.7642 -0.7642 -0.1631 -0.1631 0.5082 0.5082 0.7548 0.7548 1.1980 1.1980 4.1025 4.1025 4.9982 4.9982 6.0419 6.0419 6.6922 6.6922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478-0.0625 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2527 -23.2527 -23.0836 -23.0836 -23.0805 -23.0805 -23.0654 -23.0654 -23.0641 -23.0641 -9.8821 -9.8821 -9.5445 -9.5445 -0.8443 -0.8443 -0.5451 -0.5451 -0.1460 -0.1460 0.5989 0.5989 0.7487 0.7487 1.1079 1.1079 3.6154 3.6154 4.5364 4.5364 6.7247 6.7247 7.2483 7.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3478 0.2499 ( 10550 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2528 -23.2528 -23.0836 -23.0836 -23.0806 -23.0806 -23.0654 -23.0654 -23.0642 -23.0642 -9.8640 -9.8640 -9.5495 -9.5495 -0.9401 -0.9401 -0.6671 -0.6671 -0.1354 -0.1354 0.6177 0.6177 0.6962 0.6962 1.1609 1.1609 3.8380 3.8380 4.7815 4.7815 6.3779 6.3779 7.0806 7.0806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-0.1874 ( 10566 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2528 -23.2528 -23.0837 -23.0837 -23.0806 -23.0806 -23.0655 -23.0655 -23.0642 -23.0642 -9.8461 -9.8461 -9.5234 -9.5234 -1.0681 -1.0681 -0.8189 -0.8189 -0.1757 -0.1757 0.1123 0.1123 0.6560 0.6560 1.4230 1.4230 4.5036 4.5036 4.8534 4.8534 5.9085 5.9085 6.5539 6.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386 0.1249 ( 10567 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2528 -23.2528 -23.0837 -23.0837 -23.0806 -23.0806 -23.0655 -23.0655 -23.0642 -23.0642 -9.8493 -9.8493 -9.5185 -9.5185 -1.0339 -1.0339 -0.8066 -0.8066 -0.2177 -0.2177 0.0667 0.0667 0.6467 0.6467 1.4446 1.4446 4.4461 4.4461 4.7888 4.7888 6.0422 6.0422 6.6783 6.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386 0.4373 ( 10548 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2529 -23.2529 -23.0834 -23.0834 -23.0808 -23.0808 -23.0653 -23.0653 -23.0642 -23.0642 -9.8238 -9.8238 -9.5592 -9.5592 -1.1982 -1.1982 -0.7829 -0.7829 -0.0706 -0.0706 0.3876 0.3876 0.6835 0.6835 1.2971 1.2971 4.8151 4.8151 4.9628 4.9628 5.4811 5.4811 6.4317 6.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-1.1245 ( 10547 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2533 -23.2533 -23.0829 -23.0829 -23.0813 -23.0813 -23.0651 -23.0651 -23.0644 -23.0644 -9.7889 -9.7889 -9.6145 -9.6145 -1.0855 -1.0855 -0.7025 -0.7025 -0.1247 -0.1247 0.5021 0.5021 0.7831 0.7831 1.1825 1.1825 4.2721 4.2721 4.7467 4.7467 6.0639 6.0639 6.8020 6.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-0.8121 ( 10558 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2534 -23.2534 -23.0829 -23.0829 -23.0813 -23.0813 -23.0651 -23.0651 -23.0644 -23.0644 -9.7840 -9.7840 -9.6220 -9.6220 -1.0327 -1.0327 -0.7213 -0.7213 -0.1349 -0.1349 0.4879 0.4879 0.8123 0.8123 1.1722 1.1722 4.2103 4.2103 4.6697 4.6697 6.2579 6.2579 6.8199 6.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5386-0.4998 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2530 -23.2530 -23.0833 -23.0833 -23.0809 -23.0809 -23.0653 -23.0653 -23.0643 -23.0643 -9.8166 -9.8166 -9.5707 -9.5707 -1.2036 -1.2036 -0.7590 -0.7590 -0.0672 -0.0672 0.4487 0.4487 0.6852 0.6852 1.2667 1.2667 4.7094 4.7094 5.0422 5.0422 5.4449 5.4449 6.5469 6.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.0000 ( 10531 PWs) bands (ev): -51.2310 -51.2310 -51.2307 -51.2307 -23.2557 -23.2557 -23.2521 -23.2521 -23.0843 -23.0843 -23.0798 -23.0798 -23.0656 -23.0656 -23.0639 -23.0639 -9.9393 -9.9393 -9.4484 -9.4484 -0.9839 -0.9839 -0.5419 -0.5419 -0.1092 -0.1092 0.1175 0.1175 0.4656 0.4656 1.5409 1.5409 3.7217 3.7217 5.4480 5.4480 6.0162 6.0162 6.2706 6.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.3124 ( 10544 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2556 -23.2556 -23.2524 -23.2524 -23.0841 -23.0841 -23.0801 -23.0801 -23.0656 -23.0656 -23.0640 -23.0640 -9.9026 -9.9026 -9.4810 -9.4810 -1.1107 -1.1107 -0.6954 -0.6954 0.0339 0.0339 0.1506 0.1506 0.5415 0.5415 1.4820 1.4820 4.0949 4.0949 5.6996 5.6996 5.8201 5.8201 6.2030 6.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170 0.6247 ( 10575 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0654 -23.0654 -23.0643 -23.0643 -9.8086 -9.8086 -9.5695 -9.5695 -1.2045 -1.2045 -0.7611 -0.7611 -0.0868 -0.0868 0.2384 0.2384 0.7124 0.7124 1.3448 1.3448 4.7880 4.7880 4.9174 4.9174 5.4674 5.4674 6.3866 6.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3170-0.9371 ( 10560 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2540 -23.2540 -23.2540 -23.2540 -23.0823 -23.0823 -23.0821 -23.0821 -23.0649 -23.0649 -23.0647 -23.0647 -9.6886 -9.6886 -9.6883 -9.6883 -1.0703 -1.0703 -0.9023 -0.9023 -0.1741 -0.1741 0.2017 0.2017 0.9740 0.9740 1.1749 1.1749 4.4488 4.4488 4.5053 4.5053 6.4015 6.4015 6.4177 6.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.3748 ( 10554 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2553 -23.2553 -23.2527 -23.2527 -23.0837 -23.0837 -23.0805 -23.0805 -23.0655 -23.0655 -23.0641 -23.0641 -9.8623 -9.8623 -9.5236 -9.5236 -1.0387 -1.0387 -0.9189 -0.9189 -0.0556 -0.0556 0.4592 0.4592 0.6610 0.6610 1.2724 1.2724 4.3221 4.3221 5.2769 5.2769 5.8136 5.8136 6.5889 6.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.6872 ( 10557 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0643 -23.0643 -9.8105 -9.8105 -9.5650 -9.5650 -1.0943 -1.0943 -0.8843 -0.8843 -0.2026 -0.2026 0.3351 0.3351 0.8139 0.8139 1.2242 1.2242 4.5473 4.5473 4.9274 4.9274 5.8309 5.8309 6.3966 6.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.9996 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2532 -23.2532 -23.0831 -23.0831 -23.0812 -23.0812 -23.0653 -23.0653 -23.0644 -23.0644 -9.7920 -9.7920 -9.5810 -9.5810 -1.0552 -1.0552 -0.8312 -0.8312 -0.3171 -0.3171 0.2483 0.2483 0.8663 0.8663 1.2312 1.2312 4.3404 4.3404 4.8323 4.8323 5.9298 5.9298 6.6931 6.6931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908-0.5622 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2529 -23.2529 -23.0835 -23.0835 -23.0808 -23.0808 -23.0654 -23.0654 -23.0642 -23.0642 -9.8304 -9.8304 -9.5484 -9.5484 -1.1003 -1.1003 -0.9195 -0.9195 -0.1137 -0.1137 0.4120 0.4120 0.7445 0.7445 1.2334 1.2334 4.7614 4.7614 4.8621 4.8621 5.7726 5.7726 6.3664 6.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908-0.2499 ( 10562 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2526 -23.2526 -23.0838 -23.0838 -23.0804 -23.0804 -23.0655 -23.0655 -23.0641 -23.0641 -9.8801 -9.8801 -9.5106 -9.5106 -0.9866 -0.9866 -0.8459 -0.8459 -0.0950 -0.0950 0.4137 0.4137 0.6602 0.6602 1.3073 1.3073 4.0622 4.0622 5.3103 5.3103 5.9471 5.9471 6.4790 6.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1908 0.0625 ( 10558 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2554 -23.2554 -23.2525 -23.2525 -23.0839 -23.0839 -23.0803 -23.0803 -23.0655 -23.0655 -23.0641 -23.0641 -9.8950 -9.8950 -9.5001 -9.5001 -0.9478 -0.9478 -0.6769 -0.6769 -0.2188 -0.2188 0.3412 0.3412 0.6692 0.6692 1.3489 1.3489 3.8734 3.8734 5.1468 5.1468 6.0173 6.0173 6.7219 6.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 0.5622 ( 10566 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2531 -23.2531 -23.0833 -23.0833 -23.0810 -23.0810 -23.0653 -23.0653 -23.0644 -23.0644 -9.8023 -9.8023 -9.5720 -9.5720 -1.0813 -1.0813 -0.8635 -0.8635 -0.2490 -0.2490 0.2982 0.2982 0.8391 0.8391 1.2252 1.2252 4.4498 4.4498 4.9059 4.9059 5.8795 5.8796 6.4821 6.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 0.8746 ( 10573 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2535 -23.2535 -23.0829 -23.0829 -23.0815 -23.0815 -23.0652 -23.0652 -23.0646 -23.0646 -9.7516 -9.7516 -9.5982 -9.5982 -1.0824 -1.0824 -0.8763 -0.8763 -0.3723 -0.3723 0.0409 0.0409 0.8680 0.8680 1.2387 1.2387 4.3424 4.3424 4.4395 4.4395 6.3185 6.3185 7.0684 7.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 1.1870 ( 10569 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2533 -23.2533 -23.0831 -23.0831 -23.0812 -23.0812 -23.0653 -23.0653 -23.0645 -23.0645 -9.7765 -9.7765 -9.5843 -9.5843 -1.0892 -1.0892 -0.8865 -0.8865 -0.3096 -0.3096 0.1645 0.1645 0.8650 0.8650 1.2321 1.2321 4.4724 4.4724 4.6440 4.6440 6.0561 6.0561 6.6646 6.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308-0.3748 ( 10551 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2529 -23.2529 -23.0834 -23.0834 -23.0808 -23.0808 -23.0653 -23.0653 -23.0642 -23.0642 -9.8422 -9.8422 -9.5564 -9.5564 -1.0157 -1.0157 -0.7642 -0.7642 -0.1631 -0.1631 0.5082 0.5082 0.7548 0.7548 1.1980 1.1980 4.1025 4.1025 4.9982 4.9982 6.0419 6.0419 6.6922 6.6922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308-0.0625 ( 10542 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2527 -23.2527 -23.0836 -23.0836 -23.0805 -23.0805 -23.0654 -23.0654 -23.0641 -23.0641 -9.8821 -9.8821 -9.5445 -9.5445 -0.8443 -0.8443 -0.5451 -0.5451 -0.1460 -0.1460 0.5989 0.5989 0.7487 0.7487 1.1079 1.1079 3.6154 3.6154 4.5364 4.5364 6.7247 6.7247 7.2483 7.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0308 0.2499 ( 10550 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2551 -23.2551 -23.2528 -23.2528 -23.0836 -23.0836 -23.0806 -23.0806 -23.0654 -23.0654 -23.0642 -23.0642 -9.8640 -9.8640 -9.5495 -9.5495 -0.9401 -0.9401 -0.6671 -0.6671 -0.1354 -0.1354 0.6177 0.6177 0.6962 0.6962 1.1609 1.1609 3.8380 3.8380 4.7815 4.7815 6.3779 6.3779 7.0806 7.0806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 0.7497 ( 10564 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2538 -23.2538 -23.0825 -23.0825 -23.0819 -23.0819 -23.0650 -23.0650 -23.0647 -23.0647 -9.7040 -9.7040 -9.6467 -9.6467 -1.0853 -1.0853 -0.9196 -0.9196 -0.3228 -0.3228 0.0145 0.0145 1.0090 1.0090 1.1569 1.1569 4.2742 4.2742 4.3876 4.3876 6.3821 6.3821 6.8578 6.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 1.0620 ( 10576 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2542 -23.2542 -23.2539 -23.2539 -23.0824 -23.0824 -23.0820 -23.0820 -23.0650 -23.0650 -23.0648 -23.0648 -9.6921 -9.6921 -9.6535 -9.6535 -1.0775 -1.0775 -0.9294 -0.9294 -0.3326 -0.3326 -0.0435 -0.0435 1.0204 1.0204 1.1477 1.1477 4.2302 4.2302 4.3116 4.3116 6.5263 6.5263 6.9049 6.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 1.3744 ( 10546 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2544 -23.2544 -23.2535 -23.2535 -23.0827 -23.0827 -23.0815 -23.0815 -23.0650 -23.0650 -23.0645 -23.0645 -9.7555 -9.7555 -9.6308 -9.6308 -1.0430 -1.0430 -0.8473 -0.8473 -0.2054 -0.2054 0.3231 0.3231 0.9139 0.9139 1.1812 1.1812 4.3230 4.3230 4.7000 4.7000 6.1636 6.1636 6.6520 6.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524-0.1874 ( 10527 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2545 -23.2545 -23.2532 -23.2532 -23.0829 -23.0829 -23.0812 -23.0812 -23.0650 -23.0650 -23.0644 -23.0644 -9.8068 -9.8068 -9.6287 -9.6287 -0.7993 -0.7993 -0.6034 -0.6034 -0.0681 -0.0681 0.4971 0.4971 0.8348 0.8348 1.0936 1.0936 3.8837 3.8837 4.3130 4.3130 6.7400 6.7400 7.1970 7.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 0.1249 ( 10528 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2532 -23.2532 -23.0829 -23.0829 -23.0812 -23.0812 -23.0650 -23.0650 -23.0643 -23.0643 -9.8123 -9.8123 -9.6290 -9.6290 -0.7482 -0.7482 -0.5641 -0.5641 -0.0430 -0.0430 0.4400 0.4400 0.8822 0.8822 1.0603 1.0603 3.8232 3.8232 4.2415 4.2415 6.7142 6.7142 7.2841 7.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2524 0.4373 ( 10537 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2545 -23.2545 -23.2534 -23.2534 -23.0828 -23.0828 -23.0814 -23.0814 -23.0650 -23.0650 -23.0645 -23.0645 -9.7680 -9.7680 -9.6293 -9.6293 -1.0077 -1.0077 -0.8104 -0.8104 -0.1708 -0.1708 0.4019 0.4019 0.8767 0.8767 1.1760 1.1760 4.2537 4.2537 4.6751 4.6751 6.3010 6.3010 6.6994 6.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340-0.0000 ( 10580 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2548 -23.2548 -23.2534 -23.2534 -23.0831 -23.0831 -23.0813 -23.0813 -23.0652 -23.0652 -23.0646 -23.0646 -9.7669 -9.7669 -9.5810 -9.5810 -1.0262 -1.0262 -0.9197 -0.9197 -0.2904 -0.2904 -0.1184 -0.1184 0.8232 0.8232 1.3565 1.3565 4.2225 4.2225 4.4378 4.4378 6.5713 6.5713 7.0925 7.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340 0.3124 ( 10575 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2547 -23.2547 -23.2534 -23.2534 -23.0830 -23.0830 -23.0814 -23.0814 -23.0652 -23.0652 -23.0645 -23.0645 -9.7636 -9.7636 -9.6053 -9.6053 -1.1457 -1.1457 -0.8453 -0.8453 -0.1722 -0.1722 0.1353 0.1353 0.8398 0.8398 1.2937 1.2937 4.5044 4.5044 4.6804 4.6804 5.9443 5.9443 6.5244 6.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340 0.6247 ( 10551 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2543 -23.2543 -23.2536 -23.2536 -23.0826 -23.0826 -23.0817 -23.0817 -23.0650 -23.0650 -23.0645 -23.0645 -9.7513 -9.7513 -9.6629 -9.6629 -1.0683 -1.0683 -0.6354 -0.6354 -0.0681 -0.0681 0.4880 0.4880 0.7858 0.7858 1.1793 1.1793 4.3492 4.3492 4.4504 4.4504 6.2024 6.2024 7.0334 7.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6340-0.9371 ( 10538 PWs) bands (ev): -51.2309 -51.2309 -51.2309 -51.2309 -23.2539 -23.2539 -23.2539 -23.2539 -23.0821 -23.0821 -23.0820 -23.0820 -23.0648 -23.0648 -23.0647 -23.0647 -9.7193 -9.7193 -9.7191 -9.7191 -0.7888 -0.7888 -0.6287 -0.6287 0.0031 0.0031 0.4037 0.4037 0.8697 0.8697 1.1076 1.1076 4.0976 4.0976 4.1345 4.1345 6.8984 6.8984 6.9281 6.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124 0.1874 ( 10566 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2528 -23.2528 -23.0837 -23.0837 -23.0806 -23.0806 -23.0655 -23.0655 -23.0642 -23.0642 -9.8461 -9.8461 -9.5234 -9.5234 -1.0681 -1.0681 -0.8189 -0.8189 -0.1757 -0.1757 0.1123 0.1123 0.6560 0.6560 1.4230 1.4230 4.5036 4.5036 4.8534 4.8534 5.9085 5.9085 6.5538 6.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124 0.4998 ( 10545 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2549 -23.2549 -23.2530 -23.2530 -23.0833 -23.0833 -23.0809 -23.0809 -23.0653 -23.0653 -23.0643 -23.0643 -9.8166 -9.8166 -9.5707 -9.5707 -1.2036 -1.2036 -0.7590 -0.7590 -0.0672 -0.0672 0.4487 0.4487 0.6852 0.6852 1.2667 1.2667 4.7094 4.7094 5.0422 5.0422 5.4449 5.4449 6.5469 6.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124 0.8121 ( 10558 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2534 -23.2534 -23.0829 -23.0829 -23.0813 -23.0813 -23.0651 -23.0651 -23.0644 -23.0644 -9.7840 -9.7840 -9.6220 -9.6220 -1.0327 -1.0327 -0.7213 -0.7213 -0.1349 -0.1349 0.4879 0.4879 0.8123 0.8123 1.1722 1.1722 4.2103 4.2103 4.6697 4.6697 6.2579 6.2579 6.8199 6.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124-0.7497 ( 10547 PWs) bands (ev): -51.2309 -51.2309 -51.2308 -51.2308 -23.2546 -23.2546 -23.2533 -23.2533 -23.0829 -23.0829 -23.0813 -23.0813 -23.0651 -23.0651 -23.0644 -23.0644 -9.7889 -9.7889 -9.6145 -9.6145 -1.0855 -1.0855 -0.7025 -0.7025 -0.1247 -0.1247 0.5021 0.5021 0.7831 0.7831 1.1825 1.1825 4.2721 4.2721 4.7467 4.7467 6.0639 6.0639 6.8020 6.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124-0.4373 ( 10548 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2550 -23.2550 -23.2529 -23.2529 -23.0834 -23.0834 -23.0808 -23.0808 -23.0653 -23.0653 -23.0642 -23.0642 -9.8238 -9.8238 -9.5592 -9.5592 -1.1982 -1.1982 -0.7829 -0.7829 -0.0706 -0.0706 0.3876 0.3876 0.6835 0.6835 1.2971 1.2971 4.8151 4.8151 4.9628 4.9628 5.4811 5.4811 6.4318 6.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4124-0.1249 ( 10567 PWs) bands (ev): -51.2310 -51.2310 -51.2308 -51.2308 -23.2552 -23.2552 -23.2528 -23.2528 -23.0837 -23.0837 -23.0806 -23.0806 -23.0655 -23.0655 -23.0642 -23.0642 -9.8493 -9.8493 -9.5185 -9.5185 -1.0339 -1.0339 -0.8066 -0.8066 -0.2177 -0.2177 0.0667 0.0667 0.6467 0.6467 1.4446 1.4446 4.4461 4.4461 4.7888 4.7888 6.0422 6.0422 6.6783 6.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9306 ev ! total energy = -261.68127036 Ry Harris-Foulkes estimate = -261.68127036 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.30967179 Ry hartree contribution = 100.94475991 Ry xc contribution = -61.09049327 Ry ewald contribution = -113.22586522 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaI.save init_run : 3.87s CPU 4.03s WALL ( 1 calls) electrons : 103.55s CPU 104.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.66s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.78s CPU 87.65s WALL ( 8 calls) sum_band : 16.16s CPU 16.26s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.09s WALL ( 8 calls) newd : 0.44s CPU 0.50s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.33s WALL ( 1224 calls) cegterg : 82.82s CPU 83.44s WALL ( 576 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.28s WALL ( 576 calls) addusdens : 0.40s CPU 0.41s WALL ( 8 calls) Called by *egterg: h_psi : 68.70s CPU 69.36s WALL ( 2388 calls) s_psi : 1.92s CPU 1.86s WALL ( 2388 calls) g_psi : 0.13s CPU 0.13s WALL ( 1740 calls) cdiaghg : 8.42s CPU 8.49s WALL ( 2244 calls) cegterg:over : 1.90s CPU 1.95s WALL ( 1740 calls) cegterg:upda : 2.02s CPU 2.02s WALL ( 1740 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 576 calls) cdiaghg:chol : 0.59s CPU 0.54s WALL ( 2244 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 2244 calls) cdiaghg:para : 0.45s CPU 0.51s WALL ( 4488 calls) Called by h_psi: h_psi:vloc : 64.84s CPU 65.29s WALL ( 2388 calls) h_psi:vnl : 3.62s CPU 3.80s WALL ( 2388 calls) add_vuspsi : 1.61s CPU 1.72s WALL ( 2388 calls) General routines calbec : 2.70s CPU 2.77s WALL ( 2964 calls) fft : 0.19s CPU 0.19s WALL ( 242 calls) ffts : 0.02s CPU 0.03s WALL ( 64 calls) fftw : 71.89s CPU 72.24s WALL ( 291056 calls) interpolate : 0.09s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 23.18s CPU 23.35s WALL ( 291362 calls) PWSCF : 1m53.23s CPU 1m58.45s WALL This run was terminated on: 11:19:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=