Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:55 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 54 15 6425 1729 262 Max 132 55 16 6428 1761 267 Sum 9437 3949 1121 462731 125597 19013 bravais-lattice index = 14 lattice parameter (alat) = 18.0923 a.u. unit-cell volume = 1696.5310 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 639.0000 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)= 18.092283 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.823952 celldm(5)= 0.823952 celldm(6)= 0.823952 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.823952 0.566659 0.000000 ) a(3) = ( 0.823952 0.255983 0.505545 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.454052 -0.893571 ) b(2) = ( 0.000000 1.764729 -0.893571 ) b(3) = ( 0.000000 0.000000 1.978064 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cd 12.00 112.41100 Cd( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3956128), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7912256), wk = 0.0160000 k( 4) = ( 0.0000000 0.3529458 -0.1787141), wk = 0.0160000 k( 5) = ( 0.0000000 0.3529458 0.2168987), wk = 0.0160000 k( 6) = ( 0.0000000 0.3529458 0.6125114), wk = 0.0160000 k( 7) = ( 0.0000000 0.3529458 -0.9699397), wk = 0.0160000 k( 8) = ( 0.0000000 0.3529458 -0.5743269), wk = 0.0160000 k( 9) = ( 0.0000000 0.7058916 -0.3574283), wk = 0.0160000 k( 10) = ( 0.0000000 0.7058916 0.0381845), wk = 0.0160000 k( 11) = ( 0.0000000 0.7058916 0.4337973), wk = 0.0160000 k( 12) = ( 0.0000000 0.7058916 -1.1486538), wk = 0.0160000 k( 13) = ( 0.0000000 0.7058916 -0.7530411), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2908105 -0.1787141), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2908105 0.2168987), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2908105 0.6125114), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2908105 -0.9699397), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2908105 -0.5743269), wk = 0.0160000 k( 19) = ( 0.2000000 0.0621353 -0.3574283), wk = 0.0160000 k( 20) = ( 0.2000000 0.0621353 0.0381845), wk = 0.0160000 k( 21) = ( 0.2000000 0.0621353 0.4337973), wk = 0.0160000 k( 22) = ( 0.2000000 0.0621353 -1.1486538), wk = 0.0160000 k( 23) = ( 0.2000000 0.0621353 -0.7530411), wk = 0.0160000 k( 24) = ( 0.2000000 0.4150811 -0.5361424), wk = 0.0160000 k( 25) = ( 0.2000000 0.4150811 -0.1405296), wk = 0.0160000 k( 26) = ( 0.2000000 0.4150811 0.2550832), wk = 0.0160000 k( 27) = ( 0.2000000 0.4150811 -1.3273680), wk = 0.0160000 k( 28) = ( 0.2000000 0.4150811 -0.9317552), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9967021 0.1787141), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9967021 0.5743269), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9967021 0.9699397), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9967021 -0.6125114), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9967021 -0.2168987), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6437563 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6437563 0.3956128), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6437563 0.7912256), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6437563 -0.7912256), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6437563 -0.3956128), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5816210 -0.3574283), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5816210 0.0381845), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5816210 0.4337973), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5816210 -1.1486538), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5816210 -0.7530411), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2286752 -0.5361424), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2286752 -0.1405296), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2286752 0.2550832), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2286752 -1.3273680), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2286752 -0.9317552), wk = 0.0160000 k( 49) = ( 0.4000000 0.1242706 -0.7148565), wk = 0.0160000 k( 50) = ( 0.4000000 0.1242706 -0.3192437), wk = 0.0160000 k( 51) = ( 0.4000000 0.1242706 0.0763690), wk = 0.0160000 k( 52) = ( 0.4000000 0.1242706 -1.5060821), wk = 0.0160000 k( 53) = ( 0.4000000 0.1242706 -1.1104693), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2875126 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2875126 0.3956128), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2875126 0.7912256), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2875126 -0.7912256), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2875126 -0.3956128), wk = 0.0160000 k( 59) = ( 0.4000000 -0.9345668 -0.1787141), wk = 0.0160000 k( 60) = ( 0.4000000 -0.9345668 0.2168987), wk = 0.0160000 k( 61) = ( 0.4000000 -0.9345668 0.6125114), wk = 0.0160000 k( 62) = ( 0.4000000 -0.9345668 -0.9699397), wk = 0.0160000 k( 63) = ( 0.4000000 -0.9345668 -0.5743269), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 462731 G-vectors FFT dimensions: ( 150, 150, 150) Smooth grid: 125597 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 448, 70) NL pseudopotentials 0.54 Mb ( 224, 158) Each V/rho on FFT grid 1.03 Mb ( 67500) Each G-vector array 0.05 Mb ( 6428) G-vector shells 0.04 Mb ( 5645) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 448, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.34 Mb ( 158, 2, 70) Arrays for rho mixing 8.24 Mb ( 67500, 8) Initial potential from superposition of free atoms starting charge 57.97065, renormalised to 58.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 18.8 secs per-process dynamical memory: 112.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 65.7 secs total energy = -517.53452515 Ry Harris-Foulkes estimate = -518.01250516 Ry estimated scf accuracy < 0.67972511 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.3 total cpu time spent up to now is 121.1 secs total energy = -517.65620974 Ry Harris-Foulkes estimate = -518.08470095 Ry estimated scf accuracy < 0.98760239 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.6 total cpu time spent up to now is 167.7 secs total energy = -517.83805095 Ry Harris-Foulkes estimate = -517.86277255 Ry estimated scf accuracy < 0.06573076 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.3 total cpu time spent up to now is 218.5 secs total energy = -517.85142940 Ry Harris-Foulkes estimate = -517.85241773 Ry estimated scf accuracy < 0.00444749 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 3.8 total cpu time spent up to now is 270.6 secs total energy = -517.85209085 Ry Harris-Foulkes estimate = -517.85223681 Ry estimated scf accuracy < 0.00030230 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 3.2 total cpu time spent up to now is 318.0 secs total energy = -517.85213300 Ry Harris-Foulkes estimate = -517.85213610 Ry estimated scf accuracy < 0.00001100 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 4.0 total cpu time spent up to now is 377.1 secs total energy = -517.85213850 Ry Harris-Foulkes estimate = -517.85213831 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 425.1 secs total energy = -517.85213868 Ry Harris-Foulkes estimate = -517.85213864 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 3.2 total cpu time spent up to now is 477.4 secs total energy = -517.85213873 Ry Harris-Foulkes estimate = -517.85213874 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.5 total cpu time spent up to now is 525.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15609 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7843 -50.7843 -22.9718 -22.9718 -22.9710 -22.9710 -22.8191 -22.8191 -22.8155 -22.8155 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7701 -22.7701 -22.6406 -22.6406 -22.6398 -22.6398 -22.6371 -22.6371 -22.6358 -22.6358 -8.2456 -8.2456 -6.9420 -6.9420 -6.7837 -6.7837 -6.7499 -6.7499 -6.2940 -6.2940 -6.2308 -6.2308 -5.6814 -5.6814 -1.5982 -1.5982 0.6928 0.6928 1.0043 1.0043 1.0604 1.0604 1.4762 1.4762 1.5141 1.5141 1.8276 1.8276 3.5147 3.5147 4.8718 4.8718 5.2143 5.2143 5.4826 5.4826 5.6400 5.6400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 0.3956 ( 15691 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6360 -22.6360 -8.2374 -8.2374 -6.9415 -6.9415 -6.7719 -6.7719 -6.7471 -6.7471 -6.2947 -6.2947 -6.2295 -6.2295 -5.6498 -5.6498 -1.4864 -1.4864 0.3525 0.3525 0.6731 0.6731 0.9598 0.9598 1.1214 1.1214 1.4046 1.4046 2.5948 2.5948 3.8736 3.8736 4.2353 4.2353 5.0181 5.0181 5.2298 5.2298 5.2696 5.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7912 ( 15712 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8027 -22.8027 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2243 -8.2243 -6.9407 -6.9407 -6.7514 -6.7514 -6.7438 -6.7438 -6.2959 -6.2959 -6.2275 -6.2275 -5.5958 -5.5958 -1.2751 -1.2751 -0.1998 -0.1998 0.5973 0.5973 0.7226 0.7226 0.8525 0.8525 1.2680 1.2680 3.0943 3.0943 3.2110 3.2110 4.4022 4.4022 4.8849 4.8849 5.0483 5.0483 5.4015 5.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3529-0.1787 ( 15691 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6360 -22.6360 -8.2374 -8.2374 -6.9415 -6.9415 -6.7719 -6.7719 -6.7471 -6.7471 -6.2947 -6.2947 -6.2295 -6.2295 -5.6498 -5.6498 -1.4864 -1.4864 0.3525 0.3525 0.6731 0.6731 0.9598 0.9598 1.1214 1.1214 1.4046 1.4046 2.5948 2.5948 3.8736 3.8736 4.2353 4.2353 5.0181 5.0181 5.2298 5.2298 5.2696 5.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3529 0.2169 ( 15716 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8023 -22.8023 -22.7707 -22.7707 -22.7702 -22.7702 -22.6407 -22.6407 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2358 -8.2358 -6.9415 -6.9415 -6.7799 -6.7799 -6.7462 -6.7462 -6.2947 -6.2947 -6.2295 -6.2295 -5.6434 -5.6434 -1.4638 -1.4638 0.3446 0.3446 0.6353 0.6353 0.9044 0.9044 1.0599 1.0599 1.4880 1.4880 2.7007 2.7007 3.9008 3.9008 4.2177 4.2177 4.9893 4.9894 5.1613 5.1614 5.3927 5.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3529 0.6125 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0227 5.0227 5.4154 5.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3529-0.9699 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7704 5.3219 5.3219 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3529-0.5743 ( 15698 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9717 -22.9717 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2273 -8.2273 -6.9408 -6.9408 -6.7533 -6.7533 -6.7441 -6.7441 -6.2956 -6.2956 -6.2279 -6.2279 -5.6090 -5.6090 -1.3258 -1.3258 0.0106 0.0106 0.5054 0.5054 0.7249 0.7249 0.9140 0.9140 1.1933 1.1933 3.3065 3.3065 3.4151 3.4151 4.2353 4.2353 5.0159 5.0159 5.0560 5.0560 5.3249 5.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7059-0.3574 ( 15712 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8027 -22.8027 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2243 -8.2243 -6.9407 -6.9407 -6.7514 -6.7514 -6.7438 -6.7438 -6.2959 -6.2959 -6.2275 -6.2275 -5.5958 -5.5958 -1.2751 -1.2751 -0.1998 -0.1998 0.5973 0.5973 0.7226 0.7226 0.8525 0.8525 1.2680 1.2680 3.0943 3.0943 3.2110 3.2110 4.4022 4.4022 4.8849 4.8849 5.0483 5.0483 5.4015 5.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7059 0.0382 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0226 5.0227 5.4154 5.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7059 0.4338 ( 15715 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2203 -8.2203 -6.9407 -6.9407 -6.7691 -6.7691 -6.7439 -6.7439 -6.2959 -6.2959 -6.2274 -6.2274 -5.5795 -5.5795 -1.2035 -1.2035 -0.1374 -0.1374 0.4310 0.4310 0.5412 0.5412 0.7297 0.7297 1.4649 1.4649 3.3474 3.3474 3.5315 3.5315 4.3335 4.3335 4.7104 4.7104 4.8309 4.8309 5.3704 5.3704 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 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 0.7059-1.1487 ( 15748 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8031 -22.8031 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6378 -22.6378 -22.6360 -22.6360 -8.2171 -8.2171 -6.9404 -6.9404 -6.7580 -6.7580 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5657 -5.5657 -1.1431 -1.1431 -0.0834 -0.0834 0.3603 0.3603 0.4377 0.4377 0.5874 0.5874 1.2071 1.2071 3.4023 3.4023 3.6482 3.6482 4.3882 4.3882 4.6812 4.6812 4.9645 4.9645 5.7258 5.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7059-0.7530 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7704 5.3219 5.3220 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2908-0.1787 ( 15691 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6360 -22.6360 -8.2374 -8.2374 -6.9415 -6.9415 -6.7719 -6.7719 -6.7471 -6.7471 -6.2947 -6.2947 -6.2295 -6.2295 -5.6498 -5.6498 -1.4864 -1.4864 0.3525 0.3525 0.6731 0.6731 0.9598 0.9598 1.1214 1.1214 1.4046 1.4046 2.5948 2.5948 3.8736 3.8736 4.2353 4.2353 5.0181 5.0181 5.2298 5.2298 5.2695 5.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2908 0.2169 ( 15716 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8023 -22.8023 -22.7707 -22.7707 -22.7702 -22.7702 -22.6407 -22.6407 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2358 -8.2358 -6.9415 -6.9415 -6.7799 -6.7799 -6.7462 -6.7462 -6.2947 -6.2947 -6.2295 -6.2295 -5.6434 -5.6434 -1.4638 -1.4638 0.3446 0.3446 0.6353 0.6353 0.9044 0.9044 1.0599 1.0599 1.4880 1.4880 2.7007 2.7007 3.9008 3.9008 4.2177 4.2177 4.9893 4.9893 5.1613 5.1614 5.3927 5.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2908 0.6125 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0226 5.0227 5.4154 5.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2908-0.9699 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7704 5.3219 5.3219 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2908-0.5743 ( 15698 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9717 -22.9717 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2273 -8.2273 -6.9408 -6.9408 -6.7533 -6.7533 -6.7441 -6.7441 -6.2956 -6.2956 -6.2279 -6.2279 -5.6090 -5.6090 -1.3258 -1.3258 0.0106 0.0106 0.5054 0.5054 0.7249 0.7249 0.9140 0.9140 1.1933 1.1933 3.3065 3.3065 3.4151 3.4151 4.2353 4.2353 5.0159 5.0159 5.0560 5.0560 5.3249 5.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.3574 ( 15716 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8023 -22.8023 -22.7707 -22.7707 -22.7702 -22.7702 -22.6407 -22.6407 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2358 -8.2358 -6.9415 -6.9415 -6.7799 -6.7799 -6.7462 -6.7462 -6.2947 -6.2947 -6.2295 -6.2295 -5.6434 -5.6434 -1.4638 -1.4638 0.3446 0.3446 0.6353 0.6353 0.9044 0.9044 1.0599 1.0599 1.4880 1.4880 2.7007 2.7007 3.9008 3.9008 4.2177 4.2177 4.9893 4.9894 5.1613 5.1613 5.3927 5.3929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621 0.0382 ( 15662 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9719 -22.9719 -22.9710 -22.9710 -22.8191 -22.8191 -22.8155 -22.8155 -22.8032 -22.8032 -22.8023 -22.8023 -22.7707 -22.7707 -22.7701 -22.7701 -22.6407 -22.6407 -22.6398 -22.6398 -22.6372 -22.6372 -22.6359 -22.6359 -8.2407 -8.2407 -6.9420 -6.9420 -6.8080 -6.8080 -6.7472 -6.7472 -6.2939 -6.2939 -6.2308 -6.2308 -5.6621 -5.6621 -1.5311 -1.5311 0.3998 0.3998 0.9783 0.9783 1.0340 1.0340 1.5141 1.5141 1.5526 1.5526 2.1395 2.1395 3.3583 3.3583 5.0682 5.0683 5.2157 5.2157 5.3808 5.3808 5.5003 5.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621 0.4338 ( 15685 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2316 -8.2316 -6.9415 -6.9415 -6.7999 -6.7999 -6.7451 -6.7451 -6.2946 -6.2946 -6.2295 -6.2295 -5.6263 -5.6263 -1.4017 -1.4017 0.1864 0.1864 0.5697 0.5697 0.9430 0.9430 1.1453 1.1453 1.4290 1.4290 2.8712 2.8712 3.6855 3.6855 4.3958 4.3958 4.9575 4.9575 5.2046 5.2046 5.3464 5.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-1.1487 ( 15686 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2211 -8.2211 -6.9407 -6.9407 -6.7657 -6.7657 -6.7436 -6.7436 -6.2959 -6.2959 -6.2275 -6.2275 -5.5826 -5.5826 -1.2298 -1.2298 -0.1506 -0.1506 0.3337 0.3337 0.7978 0.7978 0.8130 0.8130 1.3306 1.3306 2.9485 2.9485 3.6298 3.6298 4.1938 4.1938 4.9397 4.9397 5.1952 5.1952 5.4208 5.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0621-0.7530 ( 15725 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2237 -8.2237 -6.9407 -6.9407 -6.7533 -6.7533 -6.7442 -6.7442 -6.2959 -6.2959 -6.2275 -6.2275 -5.5938 -5.5938 -1.2626 -1.2626 -0.1447 -0.1447 0.4023 0.4023 0.7815 0.7815 0.8022 0.8022 1.3642 1.3642 3.0873 3.0873 3.4245 3.4245 4.3259 4.3259 4.7937 4.7937 4.8891 4.8891 5.6255 5.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151-0.5361 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0227 5.0227 5.4154 5.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151-0.1405 ( 15685 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2316 -8.2316 -6.9415 -6.9415 -6.7999 -6.7999 -6.7451 -6.7451 -6.2946 -6.2946 -6.2295 -6.2295 -5.6263 -5.6263 -1.4017 -1.4017 0.1864 0.1864 0.5697 0.5697 0.9430 0.9430 1.1453 1.1453 1.4290 1.4290 2.8712 2.8712 3.6855 3.6855 4.3958 4.3958 4.9575 4.9575 5.2046 5.2046 5.3464 5.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151 0.2551 ( 15699 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2289 -8.2289 -6.9415 -6.9415 -6.8113 -6.8113 -6.7448 -6.7448 -6.2946 -6.2946 -6.2295 -6.2295 -5.6164 -5.6164 -1.3567 -1.3567 0.1162 0.1162 0.5718 0.5718 0.8660 0.8660 1.0527 1.0527 1.5531 1.5531 3.0562 3.0562 3.6703 3.6703 4.3482 4.3482 5.0346 5.0346 5.2068 5.2069 5.2867 5.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151-1.3274 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4151-0.9318 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.9967 0.1787 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7704 5.3219 5.3219 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.9967 0.5743 ( 15686 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2211 -8.2211 -6.9407 -6.9407 -6.7657 -6.7657 -6.7436 -6.7436 -6.2959 -6.2959 -6.2275 -6.2275 -5.5826 -5.5826 -1.2298 -1.2298 -0.1506 -0.1506 0.3337 0.3337 0.7978 0.7978 0.8130 0.8130 1.3306 1.3306 2.9485 2.9485 3.6298 3.6298 4.1938 4.1938 4.9397 4.9397 5.1952 5.1952 5.4208 5.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.9967 0.9699 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.9967-0.6125 ( 15694 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8022 -22.8022 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2186 -8.2186 -6.9407 -6.9407 -6.7765 -6.7765 -6.7437 -6.7437 -6.2959 -6.2959 -6.2274 -6.2274 -5.5727 -5.5727 -1.1823 -1.1823 -0.0799 -0.0799 0.1872 0.1872 0.6995 0.6995 0.7404 0.7404 1.4471 1.4471 3.1157 3.1157 3.7881 3.7881 4.2815 4.2815 4.7385 4.7385 4.9515 4.9515 5.4335 5.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.9967-0.2169 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6438-0.0000 ( 15698 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9717 -22.9717 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2273 -8.2273 -6.9408 -6.9408 -6.7533 -6.7533 -6.7441 -6.7441 -6.2956 -6.2956 -6.2279 -6.2279 -5.6090 -5.6090 -1.3258 -1.3258 0.0106 0.0106 0.5054 0.5054 0.7249 0.7249 0.9140 0.9140 1.1933 1.1933 3.3065 3.3065 3.4151 3.4151 4.2353 4.2353 5.0159 5.0159 5.0560 5.0560 5.3249 5.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6438 0.3956 ( 15725 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2237 -8.2237 -6.9407 -6.9407 -6.7533 -6.7533 -6.7442 -6.7442 -6.2959 -6.2959 -6.2275 -6.2275 -5.5938 -5.5938 -1.2626 -1.2626 -0.1447 -0.1447 0.4023 0.4023 0.7815 0.7815 0.8022 0.8022 1.3642 1.3642 3.0873 3.0873 3.4245 3.4245 4.3259 4.3259 4.7937 4.7937 4.8891 4.8891 5.6255 5.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6438 0.7912 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6438-0.7912 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6438-0.3956 ( 15725 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2237 -8.2237 -6.9407 -6.9407 -6.7533 -6.7533 -6.7442 -6.7442 -6.2959 -6.2959 -6.2275 -6.2275 -5.5938 -5.5938 -1.2626 -1.2626 -0.1447 -0.1447 0.4023 0.4023 0.7815 0.7815 0.8022 0.8022 1.3642 1.3642 3.0873 3.0873 3.4245 3.4245 4.3259 4.3259 4.7937 4.7937 4.8891 4.8891 5.6255 5.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5816-0.3574 ( 15712 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8027 -22.8027 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2243 -8.2243 -6.9407 -6.9407 -6.7514 -6.7514 -6.7438 -6.7438 -6.2959 -6.2959 -6.2275 -6.2275 -5.5958 -5.5958 -1.2751 -1.2751 -0.1998 -0.1998 0.5973 0.5973 0.7226 0.7226 0.8525 0.8525 1.2680 1.2680 3.0943 3.0943 3.2110 3.2110 4.4022 4.4022 4.8849 4.8849 5.0483 5.0483 5.4015 5.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5816 0.0382 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0226 5.0227 5.4154 5.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5816 0.4338 ( 15715 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2203 -8.2203 -6.9407 -6.9407 -6.7691 -6.7691 -6.7439 -6.7439 -6.2959 -6.2959 -6.2274 -6.2274 -5.5795 -5.5795 -1.2035 -1.2035 -0.1374 -0.1374 0.4310 0.4310 0.5412 0.5412 0.7297 0.7297 1.4649 1.4649 3.3474 3.3474 3.5315 3.5315 4.3335 4.3335 4.7104 4.7104 4.8309 4.8309 5.3704 5.3704 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 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 = 0.4000-0.5816-1.1487 ( 15748 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8031 -22.8031 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6378 -22.6378 -22.6360 -22.6360 -8.2171 -8.2171 -6.9404 -6.9404 -6.7580 -6.7580 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5657 -5.5657 -1.1431 -1.1431 -0.0834 -0.0834 0.3603 0.3603 0.4377 0.4377 0.5874 0.5874 1.2071 1.2071 3.4023 3.4023 3.6482 3.6482 4.3882 4.3882 4.6812 4.6812 4.9645 4.9645 5.7258 5.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5816-0.7530 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7705 5.3219 5.3219 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2287-0.5361 ( 15726 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7844 -50.7844 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2248 -8.2248 -6.9408 -6.9408 -6.7652 -6.7652 -6.7437 -6.7437 -6.2956 -6.2956 -6.2279 -6.2279 -5.5982 -5.5982 -1.2886 -1.2886 -0.0097 -0.0097 0.5447 0.5447 0.6588 0.6588 0.7783 0.7783 1.2647 1.2647 3.3152 3.3152 3.6296 3.6296 4.2118 4.2118 4.9064 4.9064 5.0227 5.0227 5.4154 5.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2287-0.1405 ( 15685 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2316 -8.2316 -6.9415 -6.9415 -6.7999 -6.7999 -6.7451 -6.7451 -6.2946 -6.2946 -6.2295 -6.2295 -5.6263 -5.6263 -1.4017 -1.4017 0.1864 0.1864 0.5697 0.5697 0.9430 0.9430 1.1453 1.1453 1.4290 1.4290 2.8712 2.8712 3.6855 3.6855 4.3958 4.3958 4.9575 4.9575 5.2046 5.2046 5.3464 5.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2287 0.2551 ( 15699 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2289 -8.2289 -6.9415 -6.9415 -6.8113 -6.8113 -6.7448 -6.7448 -6.2946 -6.2946 -6.2295 -6.2295 -5.6164 -5.6164 -1.3567 -1.3567 0.1162 0.1162 0.5718 0.5718 0.8660 0.8660 1.0527 1.0527 1.5531 1.5531 3.0562 3.0562 3.6703 3.6703 4.3482 4.3482 5.0346 5.0346 5.2068 5.2068 5.2867 5.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2287-1.3274 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2287-0.9318 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1243-0.7149 ( 15715 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9714 -22.9714 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7703 -22.7703 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2203 -8.2203 -6.9407 -6.9407 -6.7691 -6.7691 -6.7439 -6.7439 -6.2959 -6.2959 -6.2274 -6.2274 -5.5795 -5.5795 -1.2035 -1.2035 -0.1374 -0.1374 0.4310 0.4310 0.5412 0.5412 0.7297 0.7297 1.4649 1.4649 3.3474 3.3474 3.5315 3.5315 4.3335 4.3335 4.7104 4.7104 4.8309 4.8309 5.3704 5.3704 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 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 = 0.4000 0.1243-0.3192 ( 15699 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9712 -22.9712 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2289 -8.2289 -6.9415 -6.9415 -6.8113 -6.8113 -6.7448 -6.7448 -6.2946 -6.2946 -6.2295 -6.2295 -5.6164 -5.6164 -1.3567 -1.3567 0.1162 0.1162 0.5718 0.5718 0.8660 0.8660 1.0527 1.0527 1.5531 1.5531 3.0562 3.0562 3.6703 3.6703 4.3482 4.3482 5.0346 5.0346 5.2068 5.2068 5.2867 5.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1243 0.0764 ( 15617 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7843 -50.7843 -22.9718 -22.9718 -22.9710 -22.9710 -22.8190 -22.8190 -22.8155 -22.8155 -22.8031 -22.8031 -22.8023 -22.8023 -22.7707 -22.7707 -22.7701 -22.7701 -22.6406 -22.6406 -22.6397 -22.6397 -22.6371 -22.6371 -22.6359 -22.6359 -8.2326 -8.2326 -6.9420 -6.9420 -6.8435 -6.8435 -6.7457 -6.7457 -6.2939 -6.2939 -6.2308 -6.2308 -5.6323 -5.6323 -1.3961 -1.3961 0.0203 0.0203 0.9430 0.9430 0.9978 0.9978 1.5699 1.5699 1.6088 1.6088 2.6291 2.6291 3.0626 3.0626 4.8576 4.8576 5.2682 5.2684 5.4140 5.4140 5.6858 5.6858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1243-1.5061 ( 15684 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2262 -8.2262 -6.9415 -6.9415 -6.8229 -6.8229 -6.7445 -6.7445 -6.2946 -6.2946 -6.2295 -6.2295 -5.6062 -5.6062 -1.3087 -1.3087 0.0272 0.0272 0.4907 0.4907 0.8843 0.8843 1.1534 1.1534 1.5211 1.5211 3.1242 3.1242 3.6049 3.6049 4.3889 4.3889 4.9784 4.9784 5.0696 5.0696 5.4384 5.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1243-1.1105 ( 15694 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8022 -22.8022 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2186 -8.2186 -6.9407 -6.9407 -6.7765 -6.7765 -6.7437 -6.7437 -6.2959 -6.2959 -6.2274 -6.2274 -5.5727 -5.5727 -1.1823 -1.1823 -0.0799 -0.0799 0.1872 0.1872 0.6995 0.6995 0.7404 0.7404 1.4471 1.4471 3.1157 3.1157 3.7881 3.7881 4.2815 4.2815 4.7385 4.7385 4.9515 4.9515 5.4335 5.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-1.2875 0.0000 ( 15748 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8031 -22.8031 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6378 -22.6378 -22.6360 -22.6360 -8.2171 -8.2171 -6.9404 -6.9404 -6.7580 -6.7580 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5657 -5.5657 -1.1431 -1.1431 -0.0834 -0.0834 0.3603 0.3603 0.4377 0.4377 0.5874 0.5874 1.2071 1.2071 3.4023 3.4023 3.6482 3.6482 4.3882 4.3882 4.6812 4.6812 4.9645 4.9645 5.7258 5.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-1.2875 0.3956 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-1.2875 0.7912 ( 15684 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2262 -8.2262 -6.9415 -6.9415 -6.8229 -6.8229 -6.7445 -6.7445 -6.2946 -6.2946 -6.2295 -6.2295 -5.6062 -5.6062 -1.3087 -1.3087 0.0272 0.0272 0.4907 0.4907 0.8843 0.8843 1.1534 1.1534 1.5211 1.5211 3.1242 3.1242 3.6049 3.6049 4.3889 4.3889 4.9784 4.9784 5.0696 5.0696 5.4384 5.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-1.2875-0.7912 ( 15684 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7847 -50.7847 -50.7844 -50.7844 -22.9718 -22.9718 -22.9711 -22.9711 -22.8191 -22.8191 -22.8161 -22.8161 -22.8031 -22.8031 -22.8022 -22.8022 -22.7707 -22.7707 -22.7702 -22.7702 -22.6406 -22.6406 -22.6399 -22.6399 -22.6371 -22.6371 -22.6361 -22.6361 -8.2262 -8.2262 -6.9415 -6.9415 -6.8229 -6.8229 -6.7445 -6.7445 -6.2946 -6.2946 -6.2295 -6.2295 -5.6062 -5.6062 -1.3087 -1.3087 0.0272 0.0272 0.4907 0.4907 0.8843 0.8843 1.1534 1.1534 1.5211 1.5211 3.1242 3.1242 3.6049 3.6049 4.3889 4.3889 4.9784 4.9784 5.0696 5.0696 5.4384 5.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-1.2875-0.3956 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.9346-0.1787 ( 15733 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6392 -22.6392 -22.6377 -22.6377 -22.6360 -22.6360 -8.2195 -8.2195 -6.9404 -6.9404 -6.7470 -6.7470 -6.7441 -6.7441 -6.2963 -6.2963 -6.2269 -6.2269 -5.5758 -5.5758 -1.1890 -1.1890 -0.1392 -0.1392 0.4018 0.4018 0.5564 0.5564 0.7752 0.7752 1.0359 1.0359 3.1273 3.1273 3.7899 3.7899 4.1071 4.1071 4.7704 4.7705 5.3219 5.3219 5.6816 5.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.9346 0.2169 ( 15707 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9716 -22.9716 -22.9715 -22.9715 -22.8186 -22.8186 -22.8178 -22.8178 -22.8030 -22.8030 -22.8020 -22.8020 -22.7707 -22.7707 -22.7701 -22.7701 -22.6410 -22.6410 -22.6391 -22.6391 -22.6377 -22.6377 -22.6360 -22.6360 -8.2180 -8.2180 -6.9404 -6.9404 -6.7539 -6.7539 -6.7440 -6.7440 -6.2963 -6.2963 -6.2269 -6.2269 -5.5695 -5.5695 -1.1623 -1.1623 -0.0676 -0.0676 0.2885 0.2885 0.4293 0.4293 0.7890 0.7890 1.1231 1.1231 3.2260 3.2260 3.7319 3.7319 4.3672 4.3672 4.6713 4.6713 5.0872 5.0872 5.7025 5.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.9346 0.6125 ( 15694 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8022 -22.8022 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2186 -8.2186 -6.9407 -6.9407 -6.7765 -6.7765 -6.7437 -6.7437 -6.2959 -6.2959 -6.2274 -6.2274 -5.5727 -5.5727 -1.1823 -1.1823 -0.0799 -0.0799 0.1872 0.1872 0.6995 0.6995 0.7404 0.7404 1.4471 1.4471 3.1157 3.1157 3.7881 3.7881 4.2815 4.2815 4.7385 4.7385 4.9515 4.9515 5.4335 5.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.9346-0.9699 ( 15722 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9718 -22.9718 -22.9713 -22.9713 -22.8189 -22.8189 -22.8170 -22.8170 -22.8030 -22.8030 -22.8021 -22.8021 -22.7706 -22.7706 -22.7702 -22.7702 -22.6408 -22.6408 -22.6396 -22.6396 -22.6373 -22.6373 -22.6361 -22.6361 -8.2206 -8.2206 -6.9408 -6.9408 -6.7837 -6.7837 -6.7436 -6.7436 -6.2956 -6.2956 -6.2279 -6.2279 -5.5812 -5.5812 -1.2227 -1.2227 0.0425 0.0425 0.2742 0.2742 0.5944 0.5944 0.8566 0.8566 1.3199 1.3199 3.2237 3.2237 4.1468 4.1468 4.1937 4.1937 4.8297 4.8297 4.9149 4.9149 5.1804 5.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.9346-0.5743 ( 15686 PWs) bands (ev): -50.9332 -50.9332 -50.9332 -50.9332 -50.7846 -50.7846 -50.7845 -50.7845 -22.9717 -22.9717 -22.9713 -22.9713 -22.8188 -22.8188 -22.8173 -22.8173 -22.8028 -22.8028 -22.8023 -22.8023 -22.7705 -22.7705 -22.7702 -22.7702 -22.6407 -22.6407 -22.6397 -22.6397 -22.6373 -22.6373 -22.6361 -22.6361 -8.2211 -8.2211 -6.9407 -6.9407 -6.7657 -6.7657 -6.7436 -6.7436 -6.2959 -6.2959 -6.2275 -6.2275 -5.5826 -5.5826 -1.2298 -1.2298 -0.1506 -0.1506 0.3337 0.3337 0.7978 0.7978 0.8130 0.8130 1.3306 1.3306 2.9485 2.9485 3.6298 3.6298 4.1938 4.1938 4.9397 4.9397 5.1952 5.1952 5.4208 5.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 1.7238 ev ! total energy = -517.85213874 Ry Harris-Foulkes estimate = -517.85213874 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -439.76751336 Ry hartree contribution = 233.88372937 Ry xc contribution = -90.41039246 Ry ewald contribution = -221.55796215 Ry smearing contrib. (-TS) = -0.00000014 Ry convergence has been achieved in 10 iterations Writing output data file Na4CdP2.save init_run : 15.18s CPU 15.51s WALL ( 1 calls) electrons : 501.84s CPU 506.90s WALL ( 1 calls) Called by init_run: wfcinit : 13.87s CPU 14.04s WALL ( 1 calls) potinit : 0.26s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 382.20s CPU 384.64s WALL ( 10 calls) sum_band : 116.13s CPU 117.65s WALL ( 10 calls) v_of_rho : 0.63s CPU 0.65s WALL ( 11 calls) v_h : 0.06s CPU 0.06s WALL ( 11 calls) v_xc : 0.58s CPU 0.59s WALL ( 11 calls) newd : 2.35s CPU 3.49s WALL ( 11 calls) mix_rho : 0.33s CPU 0.32s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.56s WALL ( 1323 calls) cegterg : 376.76s CPU 378.83s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.41s WALL ( 630 calls) addusdens : 1.84s CPU 2.79s WALL ( 10 calls) Called by *egterg: h_psi : 323.48s CPU 325.32s WALL ( 2831 calls) s_psi : 4.04s CPU 4.17s WALL ( 2831 calls) g_psi : 0.18s CPU 0.19s WALL ( 2138 calls) cdiaghg : 43.38s CPU 43.59s WALL ( 2768 calls) cegterg:over : 6.58s CPU 6.48s WALL ( 2138 calls) cegterg:upda : 4.94s CPU 5.01s WALL ( 2138 calls) cegterg:last : 1.67s CPU 1.72s WALL ( 630 calls) cdiaghg:chol : 1.72s CPU 1.77s WALL ( 2768 calls) cdiaghg:inve : 1.14s CPU 1.14s WALL ( 2768 calls) cdiaghg:para : 2.48s CPU 2.58s WALL ( 5536 calls) Called by h_psi: h_psi:vloc : 312.39s CPU 314.32s WALL ( 2831 calls) h_psi:vnl : 10.60s CPU 10.60s WALL ( 2831 calls) add_vuspsi : 4.62s CPU 4.67s WALL ( 2831 calls) General routines calbec : 8.12s CPU 8.02s WALL ( 3461 calls) fft : 1.50s CPU 1.50s WALL ( 325 calls) ffts : 0.13s CPU 0.11s WALL ( 84 calls) fftw : 334.91s CPU 336.60s WALL ( 554536 calls) interpolate : 0.48s CPU 0.47s WALL ( 84 calls) Parallel routines fft_scatter : 154.17s CPU 154.47s WALL ( 554945 calls) PWSCF : 8m55.19s CPU 9m 6.51s WALL This run was terminated on: 6:13: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=