Program PWSCF v.5.1.1 starts on 13Jun2016 at 2:26:53 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 191 71 20 8251 1854 292 Max 192 72 21 8255 1886 295 Sum 9211 3425 1005 396163 89735 14113 bravais-lattice index = 14 lattice parameter (alat) = 11.8730 a.u. unit-cell volume = 912.3954 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.873040 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.666017 celldm(5)= -0.666017 celldm(6)= 0.332033 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.332033 0.943268 0.000000 ) a(3) = ( -0.666017 -0.471634 0.577913 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.352003 0.865182 ) b(2) = ( 0.000000 1.060145 0.865182 ) b(3) = ( 0.000000 0.000000 1.730365 ) PseudoPot. # 1 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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. # 3 for P read from file: /home/autes/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 Be 4.00 9.01220 Be( 1.00) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.1660167 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4716338 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2889564 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 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 0.2883941), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5767882), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.8651824), wk = 0.0066667 k( 5) = ( 0.0000000 0.2120289 0.1730365), wk = 0.0133333 k( 6) = ( 0.0000000 0.2120289 0.4614306), wk = 0.0133333 k( 7) = ( 0.0000000 0.2120289 0.7498247), wk = 0.0133333 k( 8) = ( 0.0000000 0.2120289 -0.6921459), wk = 0.0133333 k( 9) = ( 0.0000000 0.2120289 -0.4037518), wk = 0.0133333 k( 10) = ( 0.0000000 0.2120289 -0.1153576), wk = 0.0133333 k( 11) = ( 0.0000000 0.4240578 0.3460729), wk = 0.0133333 k( 12) = ( 0.0000000 0.4240578 0.6344671), wk = 0.0133333 k( 13) = ( 0.0000000 0.4240578 0.9228612), wk = 0.0133333 k( 14) = ( 0.0000000 0.4240578 -0.5191094), wk = 0.0133333 k( 15) = ( 0.0000000 0.4240578 -0.2307153), wk = 0.0133333 k( 16) = ( 0.0000000 0.4240578 0.0576788), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0704007 0.1730365), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0704007 0.4614306), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0704007 0.7498247), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0704007 -0.6921459), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0704007 -0.4037518), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0704007 -0.1153576), wk = 0.0133333 k( 23) = ( 0.2000000 0.1416282 0.3460729), wk = 0.0133333 k( 24) = ( 0.2000000 0.1416282 0.6344671), wk = 0.0133333 k( 25) = ( 0.2000000 0.1416282 0.9228612), wk = 0.0133333 k( 26) = ( 0.2000000 0.1416282 -0.5191094), wk = 0.0133333 k( 27) = ( 0.2000000 0.1416282 -0.2307153), wk = 0.0133333 k( 28) = ( 0.2000000 0.1416282 0.0576788), wk = 0.0133333 k( 29) = ( 0.2000000 0.3536571 0.5191094), wk = 0.0133333 k( 30) = ( 0.2000000 0.3536571 0.8075035), wk = 0.0133333 k( 31) = ( 0.2000000 0.3536571 1.0958976), wk = 0.0133333 k( 32) = ( 0.2000000 0.3536571 -0.3460729), wk = 0.0133333 k( 33) = ( 0.2000000 0.3536571 -0.0576788), wk = 0.0133333 k( 34) = ( 0.2000000 0.3536571 0.2307153), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4944585 -0.1730365), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4944585 0.1153576), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4944585 0.4037518), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4944585 -1.0382188), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4944585 -0.7498247), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4944585 -0.4614306), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2824296 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2824296 0.2883941), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2824296 0.5767882), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2824296 -0.8651824), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1408014 0.3460729), wk = 0.0133333 k( 46) = ( 0.4000000 -0.1408014 0.6344671), wk = 0.0133333 k( 47) = ( 0.4000000 -0.1408014 0.9228612), wk = 0.0133333 k( 48) = ( 0.4000000 -0.1408014 -0.5191094), wk = 0.0133333 k( 49) = ( 0.4000000 -0.1408014 -0.2307153), wk = 0.0133333 k( 50) = ( 0.4000000 -0.1408014 0.0576788), wk = 0.0133333 k( 51) = ( 0.4000000 0.0712275 0.5191094), wk = 0.0133333 k( 52) = ( 0.4000000 0.0712275 0.8075035), wk = 0.0133333 k( 53) = ( 0.4000000 0.0712275 1.0958976), wk = 0.0133333 k( 54) = ( 0.4000000 0.0712275 -0.3460729), wk = 0.0133333 k( 55) = ( 0.4000000 0.0712275 -0.0576788), wk = 0.0133333 k( 56) = ( 0.4000000 0.0712275 0.2307153), wk = 0.0133333 k( 57) = ( 0.4000000 0.2832564 0.6921459), wk = 0.0133333 k( 58) = ( 0.4000000 0.2832564 0.9805400), wk = 0.0133333 k( 59) = ( 0.4000000 0.2832564 1.2689341), wk = 0.0133333 k( 60) = ( 0.4000000 0.2832564 -0.1730365), wk = 0.0133333 k( 61) = ( 0.4000000 0.2832564 0.1153576), wk = 0.0133333 k( 62) = ( 0.4000000 0.2832564 0.4037518), wk = 0.0133333 k( 63) = ( 0.4000000 -0.5648592 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.5648592 0.2883941), wk = 0.0266667 k( 65) = ( 0.4000000 -0.5648592 0.5767882), wk = 0.0266667 k( 66) = ( 0.4000000 -0.5648592 -0.8651824), wk = 0.0133333 k( 67) = ( 0.4000000 -0.3528303 0.1730365), wk = 0.0133333 k( 68) = ( 0.4000000 -0.3528303 0.4614306), wk = 0.0133333 k( 69) = ( 0.4000000 -0.3528303 0.7498247), wk = 0.0133333 k( 70) = ( 0.4000000 -0.3528303 -0.6921459), wk = 0.0133333 k( 71) = ( 0.4000000 -0.3528303 -0.4037518), wk = 0.0133333 k( 72) = ( 0.4000000 -0.3528303 -0.1153576), 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: 396163 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 89735 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 478, 44) NL pseudopotentials 0.85 Mb ( 239, 232) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.06 Mb ( 8252) G-vector shells 0.03 Mb ( 3798) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 478, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.31 Mb ( 232, 2, 44) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 35.99795, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 75.2 secs per-process dynamical memory: 96.7 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 1.9 total cpu time spent up to now is 182.3 secs total energy = -138.12928698 Ry Harris-Foulkes estimate = -138.21332630 Ry estimated scf accuracy < 0.31824858 Ry iteration # 2 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 1.4 total cpu time spent up to now is 225.4 secs total energy = -138.13036187 Ry Harris-Foulkes estimate = -138.14990642 Ry estimated scf accuracy < 0.08739850 Ry iteration # 3 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 4.6 total cpu time spent up to now is 275.6 secs total energy = -138.13464251 Ry Harris-Foulkes estimate = -138.13832455 Ry estimated scf accuracy < 0.01648662 Ry iteration # 4 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 4.6 total cpu time spent up to now is 332.9 secs total energy = -138.13726420 Ry Harris-Foulkes estimate = -138.13729928 Ry estimated scf accuracy < 0.00059626 Ry iteration # 5 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 6.0 total cpu time spent up to now is 398.8 secs total energy = -138.13742801 Ry Harris-Foulkes estimate = -138.13741976 Ry estimated scf accuracy < 0.00015878 Ry iteration # 6 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.1 total cpu time spent up to now is 450.6 secs total energy = -138.13746087 Ry Harris-Foulkes estimate = -138.13745633 Ry estimated scf accuracy < 0.00003539 Ry iteration # 7 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 499.5 secs total energy = -138.13747624 Ry Harris-Foulkes estimate = -138.13746791 Ry estimated scf accuracy < 0.00000426 Ry iteration # 8 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.1 total cpu time spent up to now is 554.5 secs total energy = -138.13748174 Ry Harris-Foulkes estimate = -138.13747738 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 3.2 total cpu time spent up to now is 608.8 secs total energy = -138.13748412 Ry Harris-Foulkes estimate = -138.13748180 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 665.6 secs total energy = -138.13748514 Ry Harris-Foulkes estimate = -138.13748416 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 81.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 714.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11087 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.7158 -6.7158 -3.4872 -3.4872 -3.4025 -3.4025 -3.3998 -3.3998 -1.7984 -1.7984 0.1935 0.1935 1.7491 1.7491 2.1136 2.1136 2.1696 2.1696 2.2293 2.2293 2.2378 2.2378 3.5208 3.5208 3.5391 3.5391 6.2891 6.2891 6.3458 6.3458 6.3513 6.3513 7.4978 7.4978 8.1174 8.1174 9.6165 9.6165 9.6402 9.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2884 ( 11213 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.4869 -6.4869 -3.8194 -3.8189 -3.7001 -3.6993 -3.4600 -3.4588 -1.5108 -1.5099 0.0644 0.0689 1.3120 1.3133 2.1544 2.1622 2.2469 2.2539 2.5233 2.5235 3.1265 3.1289 3.5509 3.5588 3.8794 3.8803 4.8774 4.8865 5.5520 5.5597 6.2369 6.2369 7.9760 7.9777 9.5550 9.5652 9.7129 9.7231 9.8327 9.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5768 ( 11244 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.8457 -5.8455 -4.4220 -4.4214 -4.1271 -4.1261 -3.6672 -3.6654 -1.2194 -1.2176 -0.4649 -0.4629 1.0883 1.0972 1.6361 1.6464 2.7293 2.7314 3.6128 3.6229 3.8678 3.8766 4.0030 4.0045 4.1997 4.2118 4.5515 4.5536 4.9246 4.9285 5.8880 5.8880 8.5662 8.5666 9.3309 9.3389 9.8233 9.8279 10.1490 10.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8652 ( 11260 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.0181 -5.0181 -5.0177 -5.0177 -4.1583 -4.1583 -4.1570 -4.1570 -0.8923 -0.8923 -0.8913 -0.8913 1.3722 1.3722 1.3779 1.3779 2.5258 2.5258 2.5314 2.5314 4.6306 4.6306 4.6334 4.6334 5.1603 5.1603 5.1660 5.1660 5.4780 5.4780 5.4829 5.4829 8.6395 8.6395 8.6460 8.6460 9.7815 9.7815 9.7851 9.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120 0.1730 ( 11192 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.5081 -6.5080 -3.8737 -3.8727 -3.6485 -3.6472 -3.5311 -3.5297 -1.3691 -1.3685 0.2513 0.2565 1.5774 1.5814 1.7332 1.7444 2.3061 2.3149 2.7588 2.7677 2.9269 2.9373 3.4515 3.4629 3.6876 3.6952 5.0822 5.0848 5.6495 5.6564 6.0798 6.0824 8.3845 8.3875 8.8397 8.8479 9.3687 9.3724 9.4785 9.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120 0.4614 ( 11220 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.0344 -6.0343 -4.4478 -4.4470 -4.0273 -4.0260 -3.5697 -3.5679 -1.1083 -1.1065 0.0779 0.0807 1.2461 1.2491 1.9430 1.9475 2.5717 2.5757 3.1317 3.1373 3.3347 3.3381 3.4515 3.4595 4.3134 4.3209 4.5476 4.5539 4.9958 5.0027 5.4930 5.4989 8.8748 8.8798 9.2226 9.2282 9.4405 9.4436 9.9412 9.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120 0.7498 ( 11239 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.3236 -5.3233 -4.8511 -4.8506 -4.2824 -4.2812 -3.9704 -3.9689 -0.8858 -0.8846 -0.3608 -0.3600 1.0293 1.0324 1.5960 1.5985 2.4379 2.4433 3.3632 3.3651 3.9124 3.9170 4.3077 4.3160 4.7453 4.7518 4.9512 4.9567 5.1044 5.1137 5.3595 5.3646 8.9923 8.9976 9.2606 9.2649 9.9039 9.9092 10.0368 10.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120-0.6921 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4582 -5.4579 -4.7910 -4.7904 -4.2673 -4.2661 -3.8622 -3.8605 -0.9425 -0.9409 -0.2873 -0.2862 1.0091 1.0123 1.8434 1.8455 2.2553 2.2610 3.5663 3.5721 3.7879 3.7946 4.1535 4.1639 4.6315 4.6380 4.7519 4.7585 5.0870 5.0936 5.3571 5.3624 9.1468 9.1516 9.2718 9.2784 9.8610 9.8671 9.9343 9.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120-0.4038 ( 11217 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.1590 -6.1588 -4.3364 -4.3355 -3.9405 -3.9391 -3.5502 -3.5486 -1.1430 -1.1415 0.1648 0.1684 1.3198 1.3224 2.0343 2.0372 2.3228 2.3274 2.9603 2.9651 3.2910 3.2969 3.5825 3.5857 4.1547 4.1612 4.4382 4.4456 5.2089 5.2141 5.5348 5.5405 8.8003 8.8060 9.1565 9.1601 9.3917 9.3945 9.9620 9.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2120-0.1154 ( 11207 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.5532 -6.5531 -3.7950 -3.7944 -3.6122 -3.6105 -3.5130 -3.5109 -1.4264 -1.4259 0.2059 0.2106 1.5792 1.5829 1.7955 1.8055 2.2734 2.2826 2.7187 2.7250 2.9228 2.9305 3.4147 3.4275 3.6212 3.6307 5.2255 5.2279 5.8264 5.8315 6.1742 6.1757 8.1122 8.1148 8.7412 8.7485 9.4248 9.4265 9.5516 9.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241 0.3461 ( 11204 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9470 -5.9468 -4.7828 -4.7824 -3.9147 -3.9143 -3.6500 -3.6496 -0.8528 -0.8519 0.7320 0.7354 1.6134 1.6190 1.8051 1.8087 2.2979 2.3050 3.0066 3.0123 3.1727 3.1792 3.3903 3.3912 4.0310 4.0374 4.3271 4.3306 4.6305 4.6407 5.4667 5.4725 8.9179 8.9189 9.2944 9.2959 9.8094 9.8154 10.3132 10.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241 0.6345 ( 11220 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6469 -5.6467 -4.9435 -4.9433 -4.1292 -4.1279 -3.7066 -3.7047 -0.8494 -0.8475 0.3950 0.3958 1.4001 1.4010 1.9965 1.9983 2.3397 2.3427 2.8174 2.8210 3.5945 3.5983 3.8763 3.8830 4.1959 4.2024 4.4384 4.4471 4.6620 4.6700 5.3880 5.3921 8.9018 8.9036 9.3954 9.3983 9.6374 9.6407 10.1580 10.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241 0.9229 ( 11231 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6778 -5.6776 -4.6821 -4.6820 -4.1712 -4.1701 -3.9228 -3.9217 -0.7706 -0.7697 0.0872 0.0894 1.1173 1.1183 1.8404 1.8419 2.7838 2.7890 3.0710 3.0772 3.3942 3.3987 3.9224 3.9262 4.2509 4.2544 4.5528 4.5550 5.3598 5.3604 5.5424 5.5450 8.6790 8.6817 8.7896 8.7927 9.3053 9.3070 9.3811 9.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241-0.5191 ( 11216 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.7055 -5.7054 -5.0062 -5.0059 -4.0347 -4.0335 -3.6510 -3.6494 -0.8414 -0.8399 0.6345 0.6353 1.5806 1.5817 2.0035 2.0071 2.3242 2.3269 2.6017 2.6045 3.3582 3.3587 3.8186 3.8218 3.9766 3.9834 4.4263 4.4279 4.6707 4.6780 5.1966 5.1981 9.0772 9.0801 9.5098 9.5110 9.7351 9.7417 10.5035 10.5055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241-0.2307 ( 11218 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.0954 -6.0952 -4.5416 -4.5411 -3.9134 -3.9121 -3.6340 -3.6323 -0.9207 -0.9190 0.4914 0.4951 1.5296 1.5337 1.8586 1.8633 2.4597 2.4648 2.9928 2.9985 3.2614 3.2663 3.4304 3.4347 3.9521 3.9589 4.2568 4.2630 4.9126 4.9194 5.7444 5.7485 8.6105 8.6136 9.2089 9.2126 9.5100 9.5129 9.7758 9.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4241 0.0577 ( 11237 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.2161 -6.2160 -4.2549 -4.2546 -3.8768 -3.8754 -3.7096 -3.7080 -0.9849 -0.9842 0.1325 0.1363 1.3666 1.3679 2.2558 2.2608 2.4940 2.4965 2.8178 2.8211 3.2714 3.2746 3.6221 3.6242 3.9052 3.9107 4.2626 4.2676 5.6559 5.6570 5.8854 5.8869 8.2339 8.2366 8.6316 8.6329 8.9659 8.9668 9.4642 9.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704 0.1730 ( 11192 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.5081 -6.5080 -3.8737 -3.8727 -3.6485 -3.6472 -3.5311 -3.5297 -1.3691 -1.3685 0.2513 0.2565 1.5774 1.5814 1.7332 1.7444 2.3061 2.3149 2.7588 2.7677 2.9269 2.9373 3.4515 3.4629 3.6876 3.6952 5.0822 5.0848 5.6495 5.6564 6.0798 6.0824 8.3845 8.3875 8.8397 8.8479 9.3687 9.3724 9.4785 9.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704 0.4614 ( 11220 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.0344 -6.0343 -4.4478 -4.4470 -4.0273 -4.0260 -3.5697 -3.5679 -1.1083 -1.1065 0.0779 0.0807 1.2461 1.2491 1.9430 1.9475 2.5717 2.5757 3.1317 3.1373 3.3347 3.3381 3.4515 3.4595 4.3134 4.3209 4.5476 4.5539 4.9958 5.0027 5.4930 5.4989 8.8748 8.8798 9.2226 9.2282 9.4405 9.4436 9.9412 9.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704 0.7498 ( 11239 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.3236 -5.3233 -4.8511 -4.8506 -4.2824 -4.2812 -3.9704 -3.9689 -0.8858 -0.8846 -0.3608 -0.3600 1.0293 1.0324 1.5960 1.5985 2.4379 2.4433 3.3632 3.3651 3.9124 3.9170 4.3077 4.3160 4.7453 4.7518 4.9512 4.9567 5.1044 5.1137 5.3595 5.3646 8.9923 8.9976 9.2606 9.2649 9.9039 9.9092 10.0368 10.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704-0.6921 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4582 -5.4579 -4.7910 -4.7904 -4.2673 -4.2661 -3.8622 -3.8605 -0.9425 -0.9409 -0.2873 -0.2862 1.0091 1.0123 1.8434 1.8455 2.2553 2.2610 3.5663 3.5721 3.7879 3.7946 4.1535 4.1639 4.6315 4.6380 4.7519 4.7585 5.0870 5.0936 5.3571 5.3624 9.1468 9.1516 9.2718 9.2784 9.8610 9.8671 9.9343 9.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704-0.4038 ( 11217 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.1590 -6.1588 -4.3364 -4.3355 -3.9405 -3.9391 -3.5502 -3.5486 -1.1430 -1.1415 0.1648 0.1684 1.3198 1.3224 2.0343 2.0372 2.3228 2.3274 2.9603 2.9651 3.2910 3.2969 3.5825 3.5857 4.1547 4.1612 4.4382 4.4456 5.2089 5.2141 5.5348 5.5405 8.8003 8.8060 9.1565 9.1601 9.3917 9.3945 9.9620 9.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0704-0.1154 ( 11207 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.5532 -6.5531 -3.7950 -3.7944 -3.6122 -3.6105 -3.5130 -3.5109 -1.4264 -1.4259 0.2059 0.2106 1.5792 1.5829 1.7955 1.8055 2.2734 2.2826 2.7187 2.7250 2.9228 2.9305 3.4147 3.4275 3.6212 3.6307 5.2255 5.2279 5.8264 5.8315 6.1742 6.1757 8.1122 8.1148 8.7412 8.7485 9.4248 9.4265 9.5516 9.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416 0.3461 ( 11238 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.2244 -6.2243 -4.2326 -4.2324 -3.8510 -3.8502 -3.7385 -3.7385 -0.9872 -0.9871 0.1016 0.1054 1.3535 1.3546 2.3451 2.3501 2.4643 2.4674 2.7640 2.7658 3.2722 3.2753 3.6457 3.6480 3.9116 3.9157 4.2703 4.2737 5.7882 5.7891 5.8333 5.8333 8.1697 8.1707 8.6228 8.6244 8.9049 8.9056 9.4255 9.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416 0.6345 ( 11231 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.5630 -5.5627 -4.6404 -4.6401 -4.2294 -4.2284 -3.8673 -3.8662 -1.0268 -1.0254 -0.3234 -0.3216 0.7912 0.7928 1.6393 1.6399 2.7002 2.7027 3.6332 3.6353 3.9130 3.9169 4.2186 4.2199 4.6081 4.6114 4.7205 4.7266 4.8845 4.8879 5.6298 5.6302 8.8206 8.8213 9.0086 9.0171 9.5798 9.5809 9.7945 9.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416 0.9229 ( 11250 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.1322 -5.1319 -4.9069 -4.9065 -4.2275 -4.2265 -4.1004 -4.0993 -0.8563 -0.8551 -0.6512 -0.6500 0.7792 0.7808 0.9863 0.9877 3.2771 3.2779 3.7105 3.7141 4.1128 4.1184 4.1458 4.1498 5.0372 5.0407 5.1088 5.1097 5.1408 5.1415 5.3270 5.3290 9.0560 9.0609 9.0632 9.0714 9.7518 9.7550 9.9553 9.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416-0.5191 ( 11252 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.8561 -5.8559 -4.4648 -4.4646 -4.1186 -4.1177 -3.7896 -3.7887 -1.0196 -1.0184 -0.1200 -0.1176 0.9708 0.9724 2.2469 2.2473 2.4562 2.4585 3.1463 3.1479 3.4649 3.4663 3.9290 3.9305 4.3263 4.3267 4.6250 4.6259 5.1974 5.2026 5.7541 5.7542 8.5151 8.5162 8.7912 8.7952 9.2487 9.2499 9.5369 9.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416-0.2307 ( 11237 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.3983 -6.3983 -4.1761 -4.1757 -3.6536 -3.6529 -3.6328 -3.6323 -1.0518 -1.0513 0.1145 0.1182 1.5674 1.5679 2.1434 2.1494 2.4212 2.4244 2.7855 2.7883 3.1579 3.1592 3.6222 3.6303 3.8844 3.8863 4.3893 4.3923 5.8230 5.8231 6.0060 6.0078 8.0034 8.0034 8.7107 8.7138 8.7892 8.7928 9.4987 9.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1416 0.0577 ( 11208 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.5323 -6.5322 -4.1860 -4.1858 -3.4521 -3.4520 -3.4499 -3.4498 -1.1944 -1.1942 -0.0062 -0.0051 1.7181 1.7184 2.3416 2.3465 2.4231 2.4234 2.6641 2.6676 2.7744 2.7779 3.6728 3.6770 3.7296 3.7299 5.3582 5.3603 5.8084 5.8093 5.8989 5.9014 7.6605 7.6605 8.3890 8.3908 9.0024 9.0034 9.1711 9.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 0.5191 ( 11235 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6533 -5.6532 -4.8547 -4.8545 -4.1612 -4.1598 -3.7680 -3.7662 -0.8326 -0.8309 0.2739 0.2751 1.2848 1.2856 1.9284 1.9298 2.4489 2.4532 2.9699 2.9742 3.7123 3.7166 3.7331 3.7448 4.2317 4.2389 4.4663 4.4716 4.8949 4.8991 5.4740 5.4777 8.8167 8.8186 9.1823 9.1848 9.5324 9.5355 9.8104 9.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 0.8075 ( 11238 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4136 -5.4133 -4.7487 -4.7484 -4.2462 -4.2453 -3.9244 -3.9233 -1.0030 -1.0017 -0.3920 -0.3906 0.7684 0.7699 1.3908 1.3917 2.8631 2.8657 3.6962 3.7008 4.0967 4.1071 4.2484 4.2521 4.6835 4.6923 4.7858 4.7910 4.9509 4.9532 5.4872 5.4899 9.0050 9.0091 9.1216 9.1309 9.7318 9.7330 9.9710 9.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 1.0959 ( 11228 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4833 -5.4830 -4.8942 -4.8939 -4.1797 -4.1787 -3.8372 -3.8359 -0.9648 -0.9636 -0.0080 -0.0073 1.0393 1.0398 1.5874 1.5881 2.6992 2.7049 3.2106 3.2153 3.9371 3.9422 4.0651 4.0793 4.5090 4.5226 4.6999 4.7096 4.9814 4.9926 5.1395 5.1463 9.1532 9.1599 9.2981 9.3016 9.7404 9.7418 10.0394 10.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537-0.3461 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9568 -5.9566 -4.6826 -4.6824 -4.1551 -4.1538 -3.5972 -3.5949 -0.6863 -0.6828 0.4615 0.4644 1.5998 1.6039 2.0244 2.0276 2.7844 2.7885 2.9088 2.9117 3.1955 3.2016 3.5615 3.5632 3.8859 3.8915 4.2075 4.2152 4.7832 4.7882 5.8793 5.8799 8.4568 8.4597 8.5102 8.5120 9.2880 9.2918 9.5675 9.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537-0.0577 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.2391 -6.2391 -4.6692 -4.6689 -3.6970 -3.6957 -3.5298 -3.5280 -0.7446 -0.7429 0.0001 0.0026 1.8458 1.8498 2.3496 2.3523 2.7439 2.7472 3.0953 3.1023 3.1971 3.2014 3.7740 3.7855 3.9201 3.9243 4.2337 4.2374 5.2578 5.2637 5.7225 5.7275 7.9322 7.9379 8.1708 8.1742 8.4054 8.4085 9.0050 9.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 0.2307 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.1145 -6.1144 -4.6435 -4.6433 -4.0254 -4.0243 -3.4984 -3.4962 -0.7015 -0.6977 0.3137 0.3169 1.7513 1.7597 2.0465 2.0489 2.9178 2.9224 3.0814 3.0872 3.2202 3.2240 3.6142 3.6193 3.7405 3.7473 4.1445 4.1539 4.7968 4.8037 5.9611 5.9635 8.1482 8.1519 8.4305 8.4344 8.8708 8.8739 9.2977 9.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945-0.1730 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.8984 -5.8982 -4.5500 -4.5492 -4.1072 -4.1059 -3.6095 -3.6076 -1.0764 -1.0744 -0.0163 -0.0141 1.1628 1.1661 1.9311 1.9366 2.6761 2.6778 3.0524 3.0552 3.4788 3.4851 3.6776 3.6858 4.3830 4.3977 4.6097 4.6201 4.8741 4.8802 5.4556 5.4614 8.9680 8.9721 9.2847 9.2923 9.5192 9.5231 9.9137 9.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945 0.1154 ( 11234 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9344 -5.9342 -4.4503 -4.4496 -4.0843 -4.0832 -3.6276 -3.6259 -1.1465 -1.1447 -0.1629 -0.1606 1.0831 1.0867 1.9166 1.9219 2.7200 2.7210 3.1540 3.1566 3.5958 3.6025 3.7458 3.7551 4.3810 4.3912 4.5826 4.5911 4.8458 4.8502 5.6855 5.6902 8.7400 8.7435 9.1871 9.1924 9.6210 9.6244 9.8200 9.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945 0.4038 ( 11229 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6744 -5.6743 -4.9631 -4.9625 -4.3363 -4.3351 -3.4856 -3.4831 -0.7120 -0.7076 0.7401 0.7425 1.7208 1.7232 1.9462 1.9540 2.3528 2.3586 2.8354 2.8420 2.9648 2.9681 3.3811 3.3859 4.0768 4.0899 4.3940 4.4040 4.7875 4.7903 5.3770 5.3784 8.5018 8.5036 9.5205 9.5222 9.8240 9.8316 10.2996 10.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945-1.0382 ( 11229 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6965 -5.6964 -5.0097 -5.0094 -4.3099 -4.3091 -3.5650 -3.5630 -0.4703 -0.4653 0.5348 0.5373 1.7772 1.7829 2.2325 2.2364 2.4184 2.4210 3.0793 3.0865 3.3444 3.3509 3.4308 3.4399 3.9092 3.9134 4.3823 4.3890 4.5717 4.5787 5.6022 5.6054 8.1160 8.1170 8.7798 8.7816 9.1591 9.1666 9.5091 9.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945-0.7498 ( 11234 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.7238 -5.7236 -5.0116 -5.0114 -4.1938 -4.1930 -3.6618 -3.6601 -0.3932 -0.3889 0.3680 0.3708 1.7346 1.7389 2.3119 2.3206 2.4538 2.4607 3.1753 3.1790 3.2089 3.2154 3.5246 3.5346 3.9851 3.9871 4.5165 4.5232 4.6531 4.6583 5.5203 5.5241 8.1251 8.1264 8.5602 8.5620 9.0555 9.0620 9.2909 9.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4945-0.4614 ( 11242 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6338 -5.6337 -5.0176 -5.0172 -4.3926 -4.3915 -3.4598 -3.4573 -0.6503 -0.6452 0.8525 0.8552 1.8406 1.8460 1.9419 1.9462 2.3422 2.3487 2.7935 2.8001 2.9697 2.9730 3.3798 3.3838 3.9514 3.9605 4.2943 4.2989 4.7463 4.7504 5.4858 5.4866 8.3563 8.3583 9.5235 9.5259 9.7591 9.7621 10.1414 10.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2824 0.0000 ( 11220 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.3883 -6.3882 -3.9466 -3.9460 -3.7969 -3.7960 -3.4658 -3.4643 -1.4414 -1.4401 -0.0303 -0.0263 1.2472 1.2474 2.0251 2.0258 2.3778 2.3844 2.7486 2.7513 3.2916 3.2928 3.7723 3.7787 3.9911 3.9948 4.5096 4.5230 5.2813 5.2902 6.1893 6.1893 8.0800 8.0813 9.6733 9.6818 9.7829 9.7908 9.9782 9.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2824 0.2884 ( 11203 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.1742 -6.1741 -4.3084 -4.3075 -4.1063 -4.1055 -3.4165 -3.4141 -1.0881 -1.0855 0.4572 0.4625 1.5104 1.5121 2.1031 2.1116 2.2181 2.2210 2.4665 2.4731 2.6837 2.6887 4.0276 4.0312 4.2871 4.2939 4.5954 4.6040 5.0432 5.0609 5.1783 5.1893 8.7922 8.7935 9.4605 9.4694 9.5532 9.5588 9.8473 9.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2824 0.5768 ( 11235 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6232 -5.6230 -4.8481 -4.8475 -4.4762 -4.4755 -3.5306 -3.5282 -0.6871 -0.6824 0.4356 0.4380 1.5389 1.5416 1.9047 1.9127 2.5382 2.5388 2.8919 2.9020 3.2116 3.2152 3.4696 3.4771 4.0164 4.0369 4.4454 4.4619 5.1317 5.1336 5.2744 5.2780 8.5872 8.5892 9.5219 9.5255 9.6459 9.6496 10.2856 10.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2824-0.8652 ( 11226 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.1828 -5.1828 -5.1822 -5.1822 -4.1652 -4.1652 -4.1637 -4.1637 -0.1456 -0.1456 -0.1429 -0.1429 1.5372 1.5372 1.5399 1.5399 2.7347 2.7347 2.7426 2.7426 3.6707 3.6707 3.6791 3.6791 4.8482 4.8482 4.8730 4.8730 4.9739 4.9739 4.9956 4.9956 9.1231 9.1231 9.1286 9.1286 9.5131 9.5131 9.5166 9.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408 0.3461 ( 11204 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9470 -5.9468 -4.7828 -4.7824 -3.9147 -3.9143 -3.6500 -3.6496 -0.8528 -0.8519 0.7320 0.7354 1.6134 1.6190 1.8051 1.8087 2.2979 2.3050 3.0066 3.0123 3.1727 3.1792 3.3903 3.3912 4.0310 4.0374 4.3271 4.3306 4.6305 4.6407 5.4667 5.4725 8.9179 8.9189 9.2944 9.2959 9.8094 9.8154 10.3132 10.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408 0.6345 ( 11220 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6469 -5.6467 -4.9435 -4.9433 -4.1292 -4.1279 -3.7066 -3.7047 -0.8494 -0.8475 0.3950 0.3958 1.4001 1.4010 1.9965 1.9983 2.3397 2.3427 2.8174 2.8210 3.5945 3.5983 3.8763 3.8830 4.1959 4.2024 4.4384 4.4471 4.6620 4.6700 5.3880 5.3921 8.9018 8.9036 9.3954 9.3983 9.6374 9.6407 10.1580 10.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408 0.9229 ( 11231 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6778 -5.6776 -4.6821 -4.6820 -4.1712 -4.1701 -3.9228 -3.9217 -0.7706 -0.7697 0.0872 0.0894 1.1173 1.1183 1.8404 1.8419 2.7838 2.7890 3.0710 3.0772 3.3942 3.3987 3.9224 3.9262 4.2509 4.2544 4.5528 4.5550 5.3598 5.3604 5.5424 5.5450 8.6790 8.6817 8.7896 8.7927 9.3053 9.3070 9.3811 9.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408-0.5191 ( 11216 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.7055 -5.7054 -5.0062 -5.0059 -4.0347 -4.0335 -3.6510 -3.6494 -0.8414 -0.8399 0.6345 0.6353 1.5806 1.5817 2.0035 2.0071 2.3242 2.3270 2.6017 2.6045 3.3582 3.3587 3.8186 3.8218 3.9766 3.9834 4.4263 4.4279 4.6707 4.6780 5.1966 5.1981 9.0772 9.0801 9.5098 9.5110 9.7351 9.7417 10.5035 10.5055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408-0.2307 ( 11218 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.0954 -6.0952 -4.5416 -4.5411 -3.9134 -3.9121 -3.6340 -3.6323 -0.9207 -0.9190 0.4914 0.4951 1.5296 1.5337 1.8586 1.8633 2.4597 2.4648 2.9928 2.9985 3.2614 3.2663 3.4304 3.4347 3.9521 3.9589 4.2568 4.2630 4.9126 4.9194 5.7444 5.7485 8.6105 8.6136 9.2089 9.2126 9.5100 9.5129 9.7758 9.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1408 0.0577 ( 11237 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.2161 -6.2160 -4.2549 -4.2546 -3.8768 -3.8754 -3.7096 -3.7080 -0.9849 -0.9842 0.1325 0.1363 1.3666 1.3679 2.2558 2.2608 2.4940 2.4965 2.8178 2.8211 3.2714 3.2746 3.6221 3.6242 3.9052 3.9107 4.2626 4.2676 5.6559 5.6570 5.8854 5.8869 8.2339 8.2366 8.6316 8.6329 8.9659 8.9668 9.4642 9.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712 0.5191 ( 11235 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6533 -5.6532 -4.8547 -4.8545 -4.1612 -4.1598 -3.7680 -3.7662 -0.8326 -0.8309 0.2739 0.2751 1.2848 1.2856 1.9284 1.9298 2.4489 2.4532 2.9699 2.9742 3.7123 3.7166 3.7331 3.7448 4.2317 4.2389 4.4663 4.4716 4.8949 4.8991 5.4740 5.4777 8.8167 8.8186 9.1823 9.1848 9.5324 9.5355 9.8104 9.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712 0.8075 ( 11238 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4136 -5.4133 -4.7487 -4.7484 -4.2462 -4.2453 -3.9244 -3.9233 -1.0030 -1.0017 -0.3920 -0.3906 0.7684 0.7699 1.3908 1.3917 2.8631 2.8657 3.6962 3.7008 4.0967 4.1071 4.2484 4.2521 4.6835 4.6923 4.7858 4.7910 4.9509 4.9532 5.4872 5.4899 9.0050 9.0091 9.1216 9.1309 9.7318 9.7330 9.9710 9.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712 1.0959 ( 11228 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4833 -5.4830 -4.8942 -4.8939 -4.1797 -4.1787 -3.8372 -3.8359 -0.9648 -0.9636 -0.0080 -0.0073 1.0393 1.0398 1.5874 1.5881 2.6992 2.7049 3.2106 3.2153 3.9371 3.9422 4.0651 4.0793 4.5090 4.5226 4.6999 4.7096 4.9814 4.9926 5.1395 5.1463 9.1532 9.1599 9.2981 9.3016 9.7404 9.7418 10.0394 10.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-0.3461 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9568 -5.9566 -4.6826 -4.6824 -4.1551 -4.1538 -3.5972 -3.5949 -0.6863 -0.6828 0.4615 0.4644 1.5998 1.6039 2.0244 2.0276 2.7844 2.7885 2.9088 2.9117 3.1955 3.2016 3.5615 3.5632 3.8859 3.8915 4.2075 4.2152 4.7832 4.7882 5.8793 5.8799 8.4568 8.4597 8.5102 8.5120 9.2880 9.2918 9.5675 9.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712-0.0577 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.2391 -6.2391 -4.6692 -4.6689 -3.6970 -3.6957 -3.5298 -3.5280 -0.7446 -0.7429 0.0001 0.0026 1.8458 1.8498 2.3496 2.3523 2.7439 2.7472 3.0953 3.1023 3.1971 3.2014 3.7740 3.7855 3.9201 3.9243 4.2337 4.2374 5.2578 5.2637 5.7225 5.7275 7.9322 7.9379 8.1708 8.1742 8.4054 8.4085 9.0050 9.0099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0712 0.2307 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -6.1145 -6.1144 -4.6435 -4.6433 -4.0254 -4.0243 -3.4984 -3.4962 -0.7015 -0.6977 0.3137 0.3169 1.7513 1.7597 2.0465 2.0489 2.9178 2.9224 3.0814 3.0872 3.2202 3.2240 3.6142 3.6193 3.7405 3.7473 4.1445 4.1539 4.7968 4.8037 5.9611 5.9635 8.1482 8.1519 8.4305 8.4344 8.8708 8.8739 9.2977 9.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 0.6921 ( 11247 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.1729 -5.1726 -4.9245 -4.9244 -4.2635 -4.2628 -4.1076 -4.1075 -0.8185 -0.8180 -0.4370 -0.4362 1.1688 1.1692 1.2697 1.2700 2.8446 2.8469 2.9073 2.9099 4.0594 4.0611 4.3969 4.3984 4.9384 4.9391 4.9671 4.9681 5.2596 5.2602 5.3691 5.3725 8.7951 8.7991 9.1597 9.1598 9.9662 9.9662 10.0942 10.0970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 0.9805 ( 11250 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.1070 -5.1067 -4.9513 -4.9512 -4.2418 -4.2412 -4.1122 -4.1119 -0.8806 -0.8801 -0.6070 -0.6063 1.1457 1.1461 1.2081 1.2081 2.8527 2.8543 2.8923 2.8939 4.2445 4.2453 4.5377 4.5378 5.0245 5.0248 5.1322 5.1329 5.2564 5.2576 5.3615 5.3660 8.7561 8.7607 9.0437 9.0445 9.8901 9.8907 10.0127 10.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 1.2689 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.5553 -5.5550 -4.9291 -4.9287 -4.1121 -4.1114 -4.0519 -4.0514 -0.3392 -0.3386 0.1620 0.1645 1.4229 1.4248 1.8299 1.8331 2.7178 2.7216 2.9054 2.9125 3.4202 3.4279 3.7063 3.7104 4.2879 4.2899 4.5947 4.5953 5.1740 5.1740 5.3474 5.3486 8.7020 8.7023 8.7712 8.7719 9.2757 9.2761 9.2784 9.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833-0.1730 ( 11244 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9544 -5.9543 -5.1538 -5.1536 -3.6303 -3.6298 -3.6289 -3.6284 -0.4799 -0.4786 -0.1547 -0.1529 2.1940 2.1986 2.7449 2.7490 2.9746 2.9832 3.0991 3.0996 3.3269 3.3383 3.7023 3.7040 4.0847 4.0923 4.3113 4.3120 5.0022 5.0031 5.0828 5.0865 7.7490 7.7523 7.7848 7.7853 8.2072 8.2086 8.4694 8.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 0.1154 ( 11245 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9945 -5.9945 -5.1836 -5.1835 -3.5550 -3.5547 -3.5541 -3.5539 -0.5660 -0.5650 -0.2553 -0.2540 2.3221 2.3261 2.8302 2.8332 2.9663 2.9732 3.1531 3.1537 3.3770 3.3859 3.8605 3.8631 4.1303 4.1368 4.2727 4.2741 4.9810 4.9827 5.0302 5.0327 7.6803 7.6841 7.7310 7.7312 7.9860 7.9882 8.2320 8.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2833 0.4038 ( 11241 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6553 -5.6551 -4.9692 -4.9688 -4.0252 -4.0245 -3.9889 -3.9883 -0.2720 -0.2709 0.1912 0.1940 1.5455 1.5481 2.0688 2.0737 2.6801 2.6840 2.8892 2.8961 3.3532 3.3614 3.6302 3.6335 4.1819 4.1851 4.5209 4.5215 5.1362 5.1363 5.3060 5.3081 8.4587 8.4594 8.5166 8.5168 9.0873 9.0888 9.2544 9.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5649-0.0000 ( 11272 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.5120 -5.5118 -4.6375 -4.6370 -4.2088 -4.2077 -3.8798 -3.8781 -1.0990 -1.0975 -0.6548 -0.6534 1.0614 1.0688 1.8940 1.9024 2.0923 2.0962 3.3064 3.3065 4.2410 4.2457 4.5579 4.5666 4.6529 4.6639 4.7399 4.7502 5.2022 5.2062 5.7039 5.7045 8.7396 8.7414 9.0277 9.0361 9.6221 9.6259 10.2511 10.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5649 0.2884 ( 11233 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4170 -5.4167 -4.9074 -4.9068 -4.4284 -4.4275 -3.7934 -3.7915 -0.6259 -0.6226 0.0135 0.0152 1.3058 1.3094 2.0297 2.0328 2.1195 2.1262 3.2920 3.2939 3.4898 3.4932 3.9226 3.9298 4.2884 4.2922 4.5489 4.5583 5.1864 5.1880 5.3063 5.3107 9.0601 9.0649 9.4512 9.4541 9.6006 9.6054 10.2210 10.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5649 0.5768 ( 11240 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.4808 -5.4807 -5.3741 -5.3737 -4.2601 -4.2598 -3.5037 -3.5019 -0.4126 -0.4072 0.4845 0.4858 2.1082 2.1210 2.2838 2.2876 2.5782 2.5874 2.9646 2.9764 3.3533 3.3635 3.5762 3.5788 3.8343 3.8405 4.1782 4.1853 4.9807 4.9831 5.1280 5.1336 7.8161 7.8171 8.7446 8.7517 8.8750 8.8796 9.0806 9.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5649-0.8652 ( 11254 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.5866 -5.5866 -5.5864 -5.5864 -3.6404 -3.6404 -3.6397 -3.6397 -0.2967 -0.2967 -0.2945 -0.2945 2.6256 2.6256 2.6354 2.6354 3.0532 3.0532 3.0626 3.0626 3.4954 3.4954 3.5061 3.5061 4.4260 4.4260 4.4423 4.4423 4.7113 4.7113 4.7193 4.7193 7.7360 7.7360 7.7390 7.7390 8.1029 8.1029 8.1092 8.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528 0.1730 ( 11236 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.8984 -5.8982 -4.5500 -4.5492 -4.1072 -4.1059 -3.6095 -3.6076 -1.0764 -1.0744 -0.0163 -0.0141 1.1628 1.1661 1.9311 1.9366 2.6761 2.6778 3.0524 3.0552 3.4788 3.4851 3.6776 3.6858 4.3830 4.3977 4.6097 4.6201 4.8741 4.8802 5.4556 5.4614 8.9680 8.9721 9.2847 9.2923 9.5192 9.5231 9.9137 9.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528 0.4614 ( 11242 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6338 -5.6337 -5.0176 -5.0172 -4.3926 -4.3915 -3.4598 -3.4573 -0.6503 -0.6452 0.8525 0.8552 1.8406 1.8460 1.9419 1.9462 2.3422 2.3487 2.7935 2.8001 2.9697 2.9730 3.3798 3.3838 3.9514 3.9605 4.2943 4.2989 4.7463 4.7504 5.4858 5.4866 8.3563 8.3583 9.5235 9.5259 9.7591 9.7621 10.1414 10.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528 0.7498 ( 11234 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.7238 -5.7236 -5.0116 -5.0114 -4.1938 -4.1930 -3.6618 -3.6601 -0.3932 -0.3889 0.3680 0.3708 1.7346 1.7389 2.3119 2.3206 2.4538 2.4607 3.1753 3.1790 3.2089 3.2154 3.5246 3.5346 3.9851 3.9871 4.5165 4.5232 4.6531 4.6583 5.5203 5.5241 8.1251 8.1264 8.5602 8.5620 9.0555 9.0620 9.2909 9.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528-0.6921 ( 11229 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6966 -5.6964 -5.0097 -5.0094 -4.3099 -4.3091 -3.5650 -3.5630 -0.4703 -0.4653 0.5348 0.5373 1.7772 1.7829 2.2325 2.2364 2.4184 2.4210 3.0793 3.0865 3.3444 3.3509 3.4308 3.4399 3.9092 3.9134 4.3823 4.3890 4.5717 4.5787 5.6022 5.6054 8.1160 8.1170 8.7798 8.7816 9.1591 9.1666 9.5091 9.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528-0.4038 ( 11229 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.6744 -5.6743 -4.9631 -4.9625 -4.3363 -4.3351 -3.4856 -3.4831 -0.7120 -0.7076 0.7401 0.7425 1.7208 1.7232 1.9462 1.9540 2.3528 2.3586 2.8354 2.8420 2.9648 2.9681 3.3811 3.3859 4.0768 4.0899 4.3940 4.4040 4.7875 4.7903 5.3770 5.3784 8.5018 8.5036 9.5205 9.5222 9.8240 9.8316 10.2996 10.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3528-0.1154 ( 11234 PWs) bands (ev): -92.8459 -92.8459 -92.8459 -92.8459 -5.9344 -5.9342 -4.4503 -4.4496 -4.0843 -4.0832 -3.6276 -3.6259 -1.1465 -1.1447 -0.1629 -0.1606 1.0831 1.0867 1.9166 1.9219 2.7200 2.7210 3.1540 3.1566 3.5958 3.6025 3.7458 3.7551 4.3810 4.3912 4.5826 4.5911 4.8458 4.8502 5.6855 5.6902 8.7400 8.7435 9.1871 9.1924 9.6210 9.6244 9.8200 9.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.8973 ev ! total energy = -138.13748612 Ry Harris-Foulkes estimate = -138.13748515 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -27.22897061 Ry hartree contribution = 21.01057059 Ry xc contribution = -41.31577431 Ry ewald contribution = -90.60331179 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BeSiP2.save init_run : 24.77s CPU 42.02s WALL ( 1 calls) electrons : 628.55s CPU 640.24s WALL ( 1 calls) Called by init_run: wfcinit : 19.05s CPU 20.74s WALL ( 1 calls) potinit : 1.07s CPU 3.26s WALL ( 1 calls) Called by electrons: c_bands : 456.79s CPU 463.11s WALL ( 12 calls) sum_band : 153.52s CPU 155.88s WALL ( 12 calls) v_of_rho : 1.35s CPU 2.81s WALL ( 12 calls) v_h : 0.10s CPU 0.21s WALL ( 12 calls) v_xc : 1.24s CPU 2.06s WALL ( 12 calls) newd : 16.96s CPU 17.33s WALL ( 12 calls) mix_rho : 0.86s CPU 2.35s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.95s WALL ( 1800 calls) cegterg : 428.03s CPU 433.83s WALL ( 864 calls) Called by sum_band: sum_band:bec : 4.51s CPU 4.75s WALL ( 864 calls) addusdens : 8.73s CPU 8.87s WALL ( 12 calls) Called by *egterg: h_psi : 346.10s CPU 351.55s WALL ( 3639 calls) s_psi : 25.77s CPU 26.80s WALL ( 3639 calls) g_psi : 0.44s CPU 0.44s WALL ( 2703 calls) cdiaghg : 33.61s CPU 33.84s WALL ( 3495 calls) cegterg:over : 16.82s CPU 16.69s WALL ( 2703 calls) cegterg:upda : 4.86s CPU 5.89s WALL ( 2703 calls) cegterg:last : 2.20s CPU 2.53s WALL ( 865 calls) Called by h_psi: h_psi:vloc : 293.95s CPU 298.18s WALL ( 3639 calls) h_psi:vnl : 51.72s CPU 52.73s WALL ( 3639 calls) add_vuspsi : 20.51s CPU 21.85s WALL ( 3639 calls) General routines calbec : 42.20s CPU 41.75s WALL ( 4503 calls) fft : 2.84s CPU 4.50s WALL ( 366 calls) ffts : 0.22s CPU 0.30s WALL ( 96 calls) fftw : 264.02s CPU 267.21s WALL ( 493000 calls) interpolate : 0.86s CPU 0.98s WALL ( 96 calls) Parallel routines fft_scatter : 141.69s CPU 142.40s WALL ( 493462 calls) PWSCF : 11m 9.56s CPU 12m35.88s WALL This run was terminated on: 2:39:26 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=