Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 12 3 933 406 65 Max 22 13 4 938 421 78 Sum 769 439 139 33641 14779 2565 bravais-lattice index = 14 lattice parameter (alat) = 5.8770 a.u. unit-cell volume = 341.9820 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.877048 celldm(2)= 1.000000 celldm(3)= 1.945338 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.945338 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.514050 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6484459 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6484459 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6484459 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6484459 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 43 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1285124), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2570248), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1285124), wk = 0.0185185 k( 6) = ( 0.0000000 0.1283001 -0.2570248), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1285124), wk = 0.0185185 k( 9) = ( 0.0000000 0.2566001 -0.2570248), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1285124), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 -0.2570248), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1285124), wk = 0.0185185 k( 15) = ( 0.0000000 0.5132002 -0.2570248), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1285124), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2570248), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1285124), wk = 0.0370370 k( 21) = ( 0.1111111 0.3207501 -0.2570248), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1285124), wk = 0.0370370 k( 24) = ( 0.1111111 0.4490502 -0.2570248), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1285124), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2570248), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1285124), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2570248), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1285124), wk = 0.0370370 k( 33) = ( 0.2222222 0.5132002 -0.2570248), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1285124), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2570248), wk = 0.0061728 k( 37) = ( 0.0000000 0.1283001 -0.1285124), wk = 0.0185185 k( 38) = ( 0.0000000 0.2566001 -0.1285124), wk = 0.0185185 k( 39) = ( 0.0000000 0.3849002 -0.1285124), wk = 0.0185185 k( 40) = ( 0.0000000 0.5132002 -0.1285124), wk = 0.0185185 k( 41) = ( -0.1111111 0.3207501 -0.1285124), wk = 0.0370370 k( 42) = ( -0.1111111 0.4490502 -0.1285124), wk = 0.0370370 k( 43) = ( -0.2222222 0.5132002 -0.1285124), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 k( 37) = ( 0.0000000 0.1111111 -0.2500000), wk = 0.0185185 k( 38) = ( 0.0000000 0.2222222 -0.2500000), wk = 0.0185185 k( 39) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0185185 k( 40) = ( 0.0000000 0.4444444 -0.2500000), wk = 0.0185185 k( 41) = ( -0.1111111 0.3333333 -0.2500000), wk = 0.0370370 k( 42) = ( -0.1111111 0.4444444 -0.2500000), wk = 0.0370370 k( 43) = ( -0.2222222 0.5555556 -0.2500000), wk = 0.0370370 Dense grid: 33641 G-vectors FFT dimensions: ( 36, 36, 72) Smooth grid: 14779 G-vectors FFT dimensions: ( 25, 25, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 110, 58) NL pseudopotentials 0.16 Mb ( 55, 186) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 935) G-vector shells 0.00 Mb ( 463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 110, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.5 secs total energy = -224.50025557 Ry Harris-Foulkes estimate = -227.36855912 Ry estimated scf accuracy < 4.06316310 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -225.54553602 Ry Harris-Foulkes estimate = -226.43657192 Ry estimated scf accuracy < 1.64464336 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.5 secs total energy = -225.73269173 Ry Harris-Foulkes estimate = -225.77107052 Ry estimated scf accuracy < 0.06956379 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 4.6 total cpu time spent up to now is 31.7 secs total energy = -225.90843156 Ry Harris-Foulkes estimate = -225.98005160 Ry estimated scf accuracy < 0.17709739 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.8 total cpu time spent up to now is 35.6 secs total energy = -225.89538529 Ry Harris-Foulkes estimate = -225.91880537 Ry estimated scf accuracy < 0.03670383 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-05, avg # of iterations = 4.0 total cpu time spent up to now is 43.3 secs total energy = -225.91881833 Ry Harris-Foulkes estimate = -225.92809997 Ry estimated scf accuracy < 0.02131667 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 1.1 total cpu time spent up to now is 46.8 secs total energy = -225.91825864 Ry Harris-Foulkes estimate = -225.92032960 Ry estimated scf accuracy < 0.00341908 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 3.7 total cpu time spent up to now is 54.2 secs total energy = -225.92100649 Ry Harris-Foulkes estimate = -225.92179309 Ry estimated scf accuracy < 0.00193855 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 1.1 total cpu time spent up to now is 57.7 secs total energy = -225.92087620 Ry Harris-Foulkes estimate = -225.92112026 Ry estimated scf accuracy < 0.00039368 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 3.3 total cpu time spent up to now is 64.6 secs total energy = -225.92114832 Ry Harris-Foulkes estimate = -225.92122283 Ry estimated scf accuracy < 0.00019425 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -225.92112826 Ry Harris-Foulkes estimate = -225.92115814 Ry estimated scf accuracy < 0.00004681 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-08, avg # of iterations = 3.1 total cpu time spent up to now is 74.8 secs total energy = -225.92115468 Ry Harris-Foulkes estimate = -225.92116652 Ry estimated scf accuracy < 0.00002306 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 78.3 secs total energy = -225.92115608 Ry Harris-Foulkes estimate = -225.92115710 Ry estimated scf accuracy < 0.00000158 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 3.9 total cpu time spent up to now is 86.1 secs total energy = -225.92115893 Ry Harris-Foulkes estimate = -225.92115983 Ry estimated scf accuracy < 0.00000273 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 89.5 secs total energy = -225.92115872 Ry Harris-Foulkes estimate = -225.92115903 Ry estimated scf accuracy < 0.00000091 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 94.2 secs total energy = -225.92115893 Ry Harris-Foulkes estimate = -225.92115893 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 2.9 total cpu time spent up to now is 99.3 secs total energy = -225.92115892 Ry Harris-Foulkes estimate = -225.92115894 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 2.7 total cpu time spent up to now is 103.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -10.6455 -10.6455 -8.4804 -8.4804 -8.4797 -8.4797 -0.7962 -0.7962 -0.7801 -0.7801 0.0402 0.0402 3.9234 3.9234 3.9269 3.9269 6.3046 6.3046 7.0306 7.0306 7.0364 7.0364 7.6591 7.6591 8.9311 8.9311 8.9455 8.9455 10.0506 10.0506 10.7328 10.7328 12.1071 12.1071 12.1089 12.1089 12.8439 12.8439 13.3594 13.3594 13.3656 13.3656 15.5616 15.5616 15.5633 15.5633 16.3843 16.3843 19.9774 19.9774 21.7171 21.7171 21.7235 21.7235 27.6787 27.6787 27.6807 27.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1285 ( 1861 PWs) bands (ev): -10.4875 -10.4873 -9.3213 -9.3207 -7.7296 -7.7290 -0.9842 -0.9757 -0.5414 -0.5212 -0.0492 -0.0376 2.7592 2.7605 5.1721 5.1771 6.2042 6.2050 6.8417 6.8446 7.5724 7.5808 7.7888 7.7965 8.5808 8.5997 9.1850 9.1932 9.8348 9.8375 10.6973 10.6985 11.5108 11.5140 12.6765 12.6771 12.6923 12.6930 13.0889 13.0930 13.3584 13.3634 15.3206 15.3218 15.9178 15.9183 16.3812 16.3827 20.4298 20.4308 21.5171 21.5235 22.0795 22.0831 27.3052 27.3179 27.7920 27.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-0.2570 ( 1848 PWs) bands (ev): -10.0284 -10.0284 -10.0280 -10.0280 -7.4103 -7.4103 -1.0564 -1.0564 -0.2686 -0.2686 -0.2498 -0.2498 2.2892 2.2892 5.8961 5.8961 5.8991 5.8991 6.7965 6.7965 8.0764 8.0764 8.0831 8.0831 8.8319 8.8319 8.8376 8.8376 9.2776 9.2776 10.9931 10.9931 10.9963 10.9963 12.7448 12.7448 12.7452 12.7452 13.0495 13.0495 13.1797 13.1797 15.2445 15.2445 16.2357 16.2357 16.2369 16.2369 21.1943 21.1943 21.1978 21.1978 22.2699 22.2699 27.1577 27.1577 28.0046 28.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1283-0.0000 ( 1857 PWs) bands (ev): -10.4777 -10.4776 -8.3611 -8.3594 -8.3273 -8.3252 -1.3209 -1.3087 -1.2120 -1.1986 -0.4043 -0.3969 3.9862 3.9901 4.1852 4.1878 6.3394 6.3405 7.0327 7.0386 7.1574 7.1621 7.8100 7.8144 8.6790 8.6830 8.8956 8.8987 9.9076 9.9147 10.8201 10.8334 11.9092 11.9136 12.1362 12.1381 12.7683 12.7707 13.4406 13.4418 13.8802 13.8854 15.4740 15.4787 15.7978 15.8025 16.5534 16.5546 20.4399 20.4403 22.2099 22.2130 22.2430 22.2460 27.1902 27.1934 27.3492 27.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1283 0.1285 ( 1877 PWs) bands (ev): -10.3215 -10.3212 -9.1717 -9.1711 -7.6059 -7.6052 -1.4461 -1.4382 -1.0538 -1.0428 -0.4578 -0.4501 2.9682 2.9693 5.2723 5.2777 6.3152 6.3183 7.0295 7.0316 7.4274 7.4379 7.8701 7.8773 8.4458 8.4625 9.1244 9.1295 9.7040 9.7107 10.7763 10.7840 11.5631 11.5672 11.9750 11.9772 12.9846 12.9877 13.4618 13.4665 13.7092 13.7118 15.5089 15.5147 15.9809 15.9816 16.4882 16.4899 20.8852 20.8860 21.9940 22.0009 22.5843 22.5883 26.9040 26.9212 27.2474 27.2535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1283-0.2570 ( 1878 PWs) bands (ev): -9.8787 -9.8780 -9.8582 -9.8577 -7.2941 -7.2938 -1.5343 -1.5282 -0.8616 -0.8591 -0.5800 -0.5763 2.5219 2.5225 5.8516 5.8525 6.1535 6.1600 6.9495 6.9501 7.9330 7.9413 8.0150 8.0222 8.6556 8.6597 8.8722 8.8736 9.2835 9.2859 10.8660 10.8732 11.2237 11.2309 12.0599 12.0626 12.8880 12.8912 13.2533 13.2535 13.8115 13.8136 15.5412 15.5473 16.2370 16.2395 16.3482 16.3514 21.5385 21.5409 21.7410 21.7437 22.7696 22.7698 26.7586 26.7743 26.9717 26.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2566-0.0000 ( 1881 PWs) bands (ev): -9.9873 -9.9870 -8.0308 -8.0279 -7.8740 -7.8699 -2.6025 -2.5918 -2.2654 -2.2508 -1.2834 -1.2728 4.1202 4.1258 4.6463 4.6504 6.1132 6.1150 6.8529 6.8597 7.4136 7.4147 7.8449 7.8523 8.5475 8.5556 8.8258 8.8331 9.6458 9.6565 11.0267 11.0382 11.5721 11.5828 12.2212 12.2244 13.1535 13.1568 13.7225 13.7252 14.5214 14.5245 15.9199 15.9258 16.2942 16.3016 16.9682 16.9716 21.3871 21.3882 23.0396 23.0418 23.2934 23.2969 26.1959 26.2001 26.7363 26.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2566 0.1285 ( 1876 PWs) bands (ev): -9.8366 -9.8360 -8.7441 -8.7433 -7.2467 -7.2453 -2.6263 -2.6191 -2.2843 -2.2782 -1.2626 -1.2544 3.4204 3.4210 5.2455 5.2497 6.4191 6.4233 6.8892 6.8927 7.6870 7.6916 7.7256 7.7322 8.2378 8.2461 9.1030 9.1067 9.2630 9.2694 11.2497 11.2526 11.3513 11.3525 11.7941 11.7995 13.3104 13.3121 13.9268 13.9326 14.4788 14.4800 15.9983 16.0057 16.3865 16.3903 16.9068 16.9104 21.7298 21.7311 22.9711 22.9795 23.4987 23.5037 26.0726 26.0865 26.5541 26.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2566-0.2570 ( 1870 PWs) bands (ev): -9.4498 -9.4486 -9.3561 -9.3553 -6.9623 -6.9614 -2.7262 -2.7190 -2.1481 -2.1439 -1.3233 -1.3173 3.0463 3.0476 5.5926 5.5933 6.5036 6.5137 6.8123 6.8135 7.6786 7.6843 8.1753 8.1846 8.2680 8.2696 8.6625 8.6703 9.5141 9.5196 10.7583 10.7653 11.5476 11.5514 11.6855 11.6886 13.2995 13.3006 13.6241 13.6285 14.7380 14.7401 16.1344 16.1409 16.4327 16.4373 16.8734 16.8768 22.1874 22.1909 22.7566 22.7596 23.7540 23.7554 25.7135 25.7203 26.4091 26.4183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849-0.0000 ( 1873 PWs) bands (ev): -9.2267 -9.2259 -7.6056 -7.6025 -7.1437 -7.1379 -4.0578 -4.0502 -3.5586 -3.5465 -2.2143 -2.2049 4.2214 4.2263 4.9954 5.0005 5.9856 5.9875 6.5269 6.5314 7.1734 7.1785 7.4136 7.4179 8.6580 8.6669 8.9487 8.9515 9.5435 9.5466 11.1483 11.1551 11.3594 11.3606 12.2730 12.2793 14.0676 14.0725 14.3879 14.3928 15.2106 15.2111 16.6754 16.6818 16.7802 16.7848 17.6719 17.6746 21.8941 21.8962 23.0664 23.0700 24.1045 24.1099 25.3853 25.3899 26.1259 26.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849 0.1285 ( 1861 PWs) bands (ev): -9.0893 -9.0880 -8.1249 -8.1233 -6.6886 -6.6853 -4.1161 -4.1096 -3.6033 -3.5921 -2.1546 -2.1458 3.9386 3.9396 5.0518 5.0566 6.4502 6.4528 6.5101 6.5134 7.2453 7.2524 7.6307 7.6413 8.3210 8.3325 8.8540 8.8582 9.0778 9.0822 10.9752 10.9850 11.7968 11.8008 12.2282 12.2335 14.0253 14.0295 14.5505 14.5567 15.2994 15.3008 16.6932 16.7000 16.8186 16.8221 17.6358 17.6381 22.0616 22.0636 23.2604 23.2616 24.1619 24.1642 25.4204 25.4300 25.8936 25.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849-0.2570 ( 1866 PWs) bands (ev): -8.8252 -8.8239 -8.5559 -8.5552 -6.4826 -6.4800 -4.1784 -4.1736 -3.5330 -3.5259 -2.1722 -2.1660 3.7023 3.7046 5.2969 5.2975 6.3331 6.3366 6.7099 6.7134 7.2120 7.2162 7.8063 7.8121 7.9021 7.9074 8.9102 8.9184 9.4170 9.4200 10.5585 10.5616 11.8581 11.8596 12.2185 12.2216 14.0488 14.0517 14.4643 14.4702 15.5373 15.5402 16.7192 16.7246 16.8174 16.8223 17.6459 17.6483 22.3845 22.3886 23.1275 23.1281 24.4904 24.4934 24.9459 24.9496 25.8596 25.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5132-0.0000 ( 1859 PWs) bands (ev): -8.3896 -8.3885 -7.3990 -7.3973 -6.2078 -6.2015 -5.1374 -5.1297 -4.7927 -4.7825 -2.8754 -2.8713 4.2409 4.2427 5.1384 5.1409 6.1316 6.1335 6.3077 6.3092 6.6348 6.6379 7.3834 7.3869 8.5890 8.5966 8.8253 8.8320 9.7432 9.7457 10.8770 10.8829 11.3931 11.3948 12.1928 12.1956 15.1918 15.1958 15.3903 15.3927 15.7708 15.7718 16.8360 16.8386 17.0126 17.0141 18.2081 18.2091 22.0053 22.0069 22.4849 22.4871 24.1984 24.2007 25.0171 25.0198 25.7576 25.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5132 0.1285 ( 1859 PWs) bands (ev): -8.3133 -8.3117 -7.5543 -7.5526 -6.0102 -6.0060 -5.4001 -5.3937 -4.6853 -4.6746 -2.8159 -2.8103 4.2491 4.2519 5.0624 5.0705 6.1618 6.1647 6.5105 6.5137 6.7966 6.8051 7.5363 7.5409 7.9961 7.9988 8.5934 8.5966 9.5590 9.5642 10.7563 10.7661 11.7750 11.7794 12.4759 12.4786 15.1671 15.1702 15.4221 15.4254 15.8497 15.8504 16.8631 16.8666 16.9934 16.9954 18.1910 18.1914 22.0597 22.0624 22.7367 22.7394 24.2411 24.2445 25.0479 25.0555 25.5937 25.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5132-0.2570 ( 1852 PWs) bands (ev): -8.2580 -8.2573 -7.5976 -7.5974 -6.1437 -6.1416 -5.3263 -5.3223 -4.6358 -4.6281 -2.7904 -2.7874 4.2144 4.2161 5.1711 5.1714 6.2374 6.2398 6.5333 6.5389 6.9288 6.9321 7.3877 7.3900 7.5651 7.5682 8.9786 8.9804 9.1713 9.1733 10.6473 10.6482 12.0146 12.0153 12.6135 12.6145 15.2175 15.2203 15.3752 15.3790 15.9856 15.9864 16.8656 16.8696 16.9615 16.9626 18.1974 18.1983 22.2240 22.2268 22.8543 22.8557 24.5360 24.5389 24.6497 24.6534 25.5399 25.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.1925-0.0000 ( 1877 PWs) bands (ev): -10.1481 -10.1480 -8.1311 -8.1282 -8.0282 -8.0244 -2.2264 -2.2198 -1.8940 -1.8901 -1.0684 -1.0599 4.0257 4.0299 4.5781 4.5807 6.0833 6.0858 6.8339 6.8381 7.7123 7.7202 7.7877 7.7902 8.3725 8.3760 9.1081 9.1083 9.7118 9.7194 10.9081 10.9216 11.6955 11.6984 11.9307 11.9410 13.3310 13.3322 13.4820 13.4847 14.3736 14.3790 15.4170 15.4237 16.3977 16.4021 16.8269 16.8282 21.1344 21.1345 22.9005 22.9016 22.9623 22.9630 26.5014 26.5059 26.8057 26.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.1925 0.1285 ( 1868 PWs) bands (ev): -9.9964 -9.9961 -8.8788 -8.8780 -7.3683 -7.3673 -2.3094 -2.3016 -1.7892 -1.7826 -1.1207 -1.1133 3.2777 3.2798 5.3644 5.3700 6.0740 6.0774 7.0547 7.0579 7.5958 7.6018 7.8693 7.8715 8.4185 8.4216 9.1676 9.1709 9.5489 9.5556 10.7780 10.7889 11.6578 11.6623 11.7299 11.7352 13.0748 13.0769 13.7160 13.7196 14.3389 14.3422 15.6202 15.6255 16.4306 16.4343 16.7945 16.7967 21.4984 21.4987 22.7067 22.7137 23.2891 23.2943 26.1655 26.1748 26.6191 26.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.1925-0.2570 ( 1870 PWs) bands (ev): -9.5864 -9.5853 -9.5241 -9.5234 -7.0692 -7.0685 -2.3735 -2.3661 -1.6903 -1.6894 -1.1819 -1.1778 2.8914 2.8923 5.6998 5.7026 6.1320 6.1366 7.2882 7.2957 7.5532 7.5574 8.2180 8.2191 8.2349 8.2397 9.2202 9.2230 9.2462 9.2488 10.7249 10.7323 11.5110 11.5146 11.5992 11.5996 12.9738 12.9765 13.8136 13.8169 14.3299 14.3303 15.7912 15.7962 16.4961 16.4983 16.7307 16.7328 22.0006 22.0022 22.5347 22.5348 23.4830 23.4837 25.9932 25.9977 26.3828 26.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.3208-0.0000 ( 1864 PWs) bands (ev): -9.5172 -9.5168 -7.7285 -7.7248 -7.4485 -7.4429 -3.5455 -3.5388 -3.0069 -2.9981 -1.9974 -1.9883 3.9760 3.9802 5.0286 5.0318 5.6381 5.6408 6.7077 6.7125 7.0409 7.0469 8.0514 8.0568 8.8022 8.8063 9.3005 9.3100 9.6480 9.6577 11.1038 11.1097 11.4227 11.4319 11.9641 11.9718 13.4518 13.4589 14.2163 14.2221 15.0068 15.0100 15.6951 15.6998 17.2061 17.2122 17.4883 17.4928 21.6981 21.6997 23.2695 23.2725 23.7661 23.7701 25.5867 25.5926 26.2144 26.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.3208 0.1285 ( 1865 PWs) bands (ev): -9.3748 -9.3740 -8.3426 -8.3414 -6.9127 -6.9104 -3.5921 -3.5860 -3.0101 -3.0041 -1.9870 -1.9793 3.6844 3.6867 5.1667 5.1707 5.7259 5.7299 6.9030 6.9066 7.2833 7.2886 8.0050 8.0094 8.6450 8.6490 9.0815 9.0900 9.5717 9.5810 11.0803 11.0921 11.3717 11.3790 11.9655 11.9739 13.2865 13.2908 14.6166 14.6203 14.9196 14.9250 15.7998 15.8047 17.2167 17.2228 17.4697 17.4748 21.9323 21.9344 23.3285 23.3336 23.9126 23.9158 25.4373 25.4466 25.9399 25.9443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.3208-0.2570 ( 1858 PWs) bands (ev): -9.0443 -9.0427 -8.8775 -8.8763 -6.6540 -6.6523 -3.6623 -3.6562 -2.9222 -2.9179 -2.0389 -2.0332 3.4701 3.4717 5.2039 5.2064 5.9169 5.9203 6.9312 6.9347 7.4911 7.4987 7.8417 7.8457 8.6353 8.6434 9.0395 9.0430 9.7533 9.7606 10.6271 10.6349 11.5422 11.5440 11.8762 11.8802 13.1705 13.1729 14.6527 14.6581 15.1044 15.1091 15.8828 15.8871 17.2281 17.2340 17.4682 17.4725 22.2391 22.2429 23.2280 23.2283 24.1871 24.1894 25.1229 25.1271 25.7448 25.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.4491-0.0000 ( 1857 PWs) bands (ev): -8.6773 -8.6763 -7.3528 -7.3498 -6.6257 -6.6188 -4.8038 -4.7980 -4.2365 -4.2263 -2.8348 -2.8276 3.8252 3.8285 5.0949 5.0964 5.6606 5.6610 6.1951 6.1967 7.0227 7.0269 7.8729 7.8754 8.8340 8.8403 9.3373 9.3418 9.9536 9.9570 10.9669 10.9731 11.5275 11.5305 12.1870 12.1933 13.8506 13.8576 15.0630 15.0684 15.2964 15.3003 16.5731 16.5757 17.6765 17.6814 18.1866 18.1908 21.7524 21.7555 22.8038 22.8073 23.9066 23.9111 25.0566 25.0630 25.7401 25.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.4491 0.1285 ( 1857 PWs) bands (ev): -8.5609 -8.5593 -7.7116 -7.7095 -6.2824 -6.2776 -4.9367 -4.9314 -4.2379 -4.2274 -2.7903 -2.7829 3.8852 3.8883 5.0640 5.0688 5.5642 5.5658 6.3093 6.3123 7.4228 7.4276 7.6882 7.6905 8.3837 8.3887 9.3540 9.3608 9.6833 9.6853 10.8310 10.8411 11.8948 11.8973 12.3567 12.3617 13.8146 13.8213 15.1903 15.1953 15.3700 15.3730 16.5678 16.5706 17.6783 17.6833 18.1687 18.1726 21.8689 21.8725 22.9909 22.9936 24.0214 24.0244 24.9981 25.0057 25.4184 25.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.4491-0.2570 ( 1864 PWs) bands (ev): -8.3959 -8.3941 -7.9791 -7.9774 -6.1622 -6.1586 -4.9770 -4.9734 -4.1897 -4.1818 -2.8045 -2.7993 3.9905 3.9933 4.8633 4.8644 5.7946 5.7961 6.4043 6.4073 7.0266 7.0272 7.8085 7.8131 8.3535 8.3566 9.1792 9.1819 9.8979 9.9003 10.6235 10.6280 12.0261 12.0275 12.3677 12.3703 13.8086 13.8144 15.2164 15.2200 15.5815 15.5819 16.5429 16.5454 17.6763 17.6812 18.1749 18.1787 22.0611 22.0659 23.0306 23.0325 24.2953 24.2979 24.6349 24.6388 25.2381 25.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.5774-0.0000 ( 1858 PWs) bands (ev): -8.0751 -8.0736 -7.3373 -7.3353 -5.8167 -5.8135 -5.4762 -5.4739 -5.0767 -5.0737 -3.2022 -3.2001 3.7377 3.7408 5.0648 5.0665 5.7806 5.7807 5.8853 5.8856 7.3420 7.3426 7.5788 7.5797 8.7406 8.7450 9.3057 9.3105 10.1965 10.1999 10.7534 10.7548 11.6235 11.6276 12.1890 12.1895 14.7162 14.7208 14.9461 14.9476 15.4697 15.4745 17.3636 17.3653 17.4653 17.4686 18.4755 18.4791 21.9640 21.9651 22.1495 22.1512 23.7351 23.7388 24.9394 24.9434 25.5475 25.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.5774 0.1285 ( 1857 PWs) bands (ev): -8.0613 -8.0595 -7.2949 -7.2924 -6.0411 -6.0375 -5.3852 -5.3799 -5.0295 -5.0213 -3.1724 -3.1691 3.8776 3.8810 5.1122 5.1158 5.5744 5.5802 6.1849 6.1903 6.9457 6.9488 7.8081 7.8096 8.2950 8.3011 9.3321 9.3388 10.0486 10.0513 10.6886 10.6972 11.8901 11.8951 12.4448 12.4466 14.7335 14.7373 14.9526 14.9563 15.5602 15.5655 17.3548 17.3562 17.4640 17.4675 18.4687 18.4720 22.0091 22.0120 22.3557 22.3585 23.8557 23.8592 24.8124 24.8196 25.3222 25.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1111 0.5774-0.2570 ( 1852 PWs) bands (ev): -8.0470 -8.0451 -7.2455 -7.2426 -6.2008 -6.2006 -5.3852 -5.3852 -4.9497 -4.9467 -3.1440 -3.1418 4.1056 4.1093 4.8574 4.8597 5.9756 5.9761 6.2182 6.2192 6.5298 6.5316 7.8494 7.8498 8.1237 8.1255 9.2308 9.2323 9.8171 9.8187 10.7428 10.7464 12.1812 12.1841 12.6041 12.6044 14.7397 14.7418 14.9768 14.9823 15.6497 15.6556 17.3489 17.3501 17.4593 17.4627 18.4610 18.4640 22.0228 22.0250 22.6267 22.6274 24.1881 24.1905 24.4514 24.4536 25.1359 25.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.3849-0.0000 ( 1850 PWs) bands (ev): -8.7857 -8.7851 -7.3057 -7.3011 -6.8092 -6.8013 -4.6449 -4.6402 -3.9087 -3.9019 -2.9415 -2.9347 3.6050 3.6078 4.7113 4.7119 5.8509 5.8523 5.9133 5.9134 6.9523 6.9546 8.6009 8.6066 9.0918 9.1001 9.9493 9.9563 9.9684 9.9731 11.2233 11.2256 11.5259 11.5294 11.8340 11.8382 13.5681 13.5747 14.2445 14.2460 15.0109 15.0173 16.5355 16.5403 18.0973 18.1009 18.1406 18.1410 21.5445 21.5483 23.1015 23.1028 23.5248 23.5273 25.0460 25.0546 25.7015 25.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.3849 0.1285 ( 1855 PWs) bands (ev): -8.6678 -8.6667 -7.7334 -7.7313 -6.4319 -6.4277 -4.7185 -4.7139 -3.8768 -3.8711 -2.9684 -2.9627 3.7046 3.7077 4.8366 4.8389 5.4734 5.4776 6.0081 6.0106 7.2101 7.2138 8.1790 8.1845 9.2116 9.2179 9.7502 9.7545 10.2075 10.2169 10.8892 10.8986 11.5872 11.5901 12.0999 12.1063 13.2887 13.2930 14.5834 14.5864 15.1478 15.1529 16.5169 16.5215 18.0805 18.0838 18.1514 18.1519 21.7074 21.7121 23.1314 23.1354 23.7260 23.7299 24.8525 24.8604 25.3581 25.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.3849-0.2570 ( 1846 PWs) bands (ev): -8.4319 -8.4295 -8.1393 -8.1369 -6.1858 -6.1824 -4.8019 -4.7975 -3.8463 -3.8421 -2.9954 -2.9912 3.9262 3.9284 4.5711 4.5728 5.5766 5.5781 6.0361 6.0378 7.4409 7.4498 7.6941 7.7035 9.4455 9.4508 9.4819 9.4864 10.4407 10.4431 10.5707 10.5756 11.6342 11.6366 12.2840 12.2895 13.1384 13.1415 14.7585 14.7599 15.3265 15.3294 16.4950 16.4994 18.0675 18.0706 18.1584 18.1585 21.8751 21.8805 23.2091 23.2098 23.9542 23.9551 24.6825 24.6851 25.0242 25.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.5132-0.0000 ( 1857 PWs) bands (ev): -7.9505 -7.9487 -7.0925 -7.0884 -6.0690 -6.0609 -5.5081 -5.5043 -4.7512 -4.7432 -3.6838 -3.6794 3.3122 3.3143 4.4498 4.4506 5.1036 5.1045 6.3931 6.3935 7.1852 7.1867 8.2863 8.2894 9.5006 9.5081 9.9447 9.9500 10.4338 10.4386 11.0962 11.1035 12.2133 12.2185 12.3445 12.3464 13.4738 13.4812 14.2108 14.2158 14.5131 14.5175 17.7195 17.7235 18.2974 18.3017 18.6213 18.6256 21.5530 21.5583 22.2699 22.2747 22.9191 22.9243 24.8904 24.8979 25.3424 25.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.5132 0.1285 ( 1849 PWs) bands (ev): -7.8929 -7.8903 -7.2087 -7.2049 -5.8668 -5.8598 -5.6543 -5.6505 -4.7863 -4.7769 -3.6684 -3.6631 3.5337 3.5361 4.5461 4.5462 5.1837 5.1867 6.0838 6.0851 7.1792 7.1826 7.8196 7.8214 9.5145 9.5203 10.1789 10.1883 10.2849 10.2912 11.0558 11.0637 12.3901 12.3930 12.4659 12.4719 13.4332 13.4399 14.2573 14.2618 14.7018 14.7059 17.7112 17.7152 18.2885 18.2927 18.6077 18.6115 21.6277 21.6331 22.3823 22.3871 23.1474 23.1520 24.7403 24.7452 25.0068 25.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2222 0.5132-0.2570 ( 1840 PWs) bands (ev): -7.8453 -7.8424 -7.2584 -7.2542 -5.9672 -5.9656 -5.5341 -5.5276 -4.8154 -4.8071 -3.6768 -3.6734 3.9796 3.9838 4.3070 4.3098 5.3689 5.3700 5.9961 5.9968 6.8289 6.8309 7.5323 7.5348 9.5775 9.5790 10.0526 10.0575 10.4773 10.4799 11.0814 11.0887 12.3243 12.3282 12.6448 12.6510 13.4362 13.4426 14.2882 14.2934 14.9082 14.9128 17.7048 17.7087 18.2792 18.2832 18.5997 18.6033 21.7128 21.7180 22.4798 22.4823 23.4539 23.4563 24.5020 24.5050 24.7528 24.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774-0.0000 ( 1860 PWs) bands (ev): -7.2599 -7.2535 -7.2535 -7.2512 -5.9608 -5.9608 -5.7532 -5.7532 -4.5059 -4.5059 -4.4959 -4.4930 3.1138 3.1138 4.4408 4.4425 4.4446 4.4446 6.9632 6.9645 6.9750 6.9750 8.2740 8.2740 10.1311 10.1357 10.1357 10.1459 10.1664 10.1664 12.2711 12.2711 12.5602 12.5734 12.5734 12.5744 13.3274 13.3274 13.3341 13.3411 13.6961 13.6961 18.4829 18.4829 18.4837 18.4857 18.5795 18.5795 21.8796 21.8796 21.9580 21.9640 21.9662 21.9662 24.8842 24.8842 25.1841 25.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774 0.1285 ( 1854 PWs) bands (ev): -7.4388 -7.4371 -6.9575 -6.9574 -6.2112 -6.2025 -5.5383 -5.5320 -4.8325 -4.8239 -4.2990 -4.2909 3.3870 3.3881 4.4209 4.4217 4.6566 4.6587 6.5874 6.5938 6.8993 6.9093 7.6898 7.6925 10.0634 10.0686 10.4134 10.4178 10.4278 10.4388 12.2423 12.2447 12.4885 12.4898 12.5909 12.5995 13.0368 13.0475 13.7931 13.7995 13.8839 13.8853 18.4730 18.4748 18.4844 18.4857 18.5470 18.5479 21.7468 21.7514 21.9323 21.9332 22.5431 22.5469 24.7588 24.7601 24.8598 24.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774-0.2570 ( 1872 PWs) bands (ev): -7.4990 -7.4990 -6.5900 -6.5816 -6.5816 -6.5811 -5.2109 -5.2000 -5.2000 -5.1922 -4.2297 -4.2297 4.0159 4.0198 4.0198 4.0219 4.9058 4.9058 6.6109 6.6109 6.8095 6.8139 6.8139 6.8204 10.1289 10.1289 10.5777 10.5777 10.5835 10.5922 12.3244 12.3278 12.3280 12.3280 12.5974 12.5974 12.9706 12.9706 14.0499 14.0578 14.0578 14.0591 18.4790 18.4790 18.4908 18.4946 18.4946 18.4952 21.8648 21.8654 21.8654 21.8714 22.9872 22.9872 24.5351 24.5351 24.7909 24.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1283-0.1285 ( 1877 PWs) bands (ev): -10.3218 -10.3216 -9.1705 -9.1699 -7.6073 -7.6066 -1.4735 -1.4641 -0.9937 -0.9756 -0.4969 -0.4849 2.9670 2.9689 5.3063 5.3119 6.2602 6.2627 6.9157 6.9179 7.5131 7.5217 7.9788 7.9864 8.4515 8.4684 9.0257 9.0354 9.7405 9.7500 10.7177 10.7283 11.6032 11.6064 12.3461 12.3519 12.6273 12.6336 13.2134 13.2151 13.9343 13.9377 15.5364 15.5423 15.9452 15.9493 16.5154 16.5170 20.8569 20.8574 22.0246 22.0305 22.5769 22.5809 26.8717 26.8824 27.1067 27.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2566-0.1285 ( 1876 PWs) bands (ev): -9.8397 -9.8397 -8.7318 -8.7310 -7.2612 -7.2601 -2.6993 -2.6909 -2.1237 -2.1126 -1.3497 -1.3405 3.4093 3.4128 5.4326 5.4389 6.1829 6.1845 6.6994 6.7055 7.3813 7.3880 8.0637 8.0706 8.6134 8.6232 8.8799 8.8871 9.5794 9.5858 10.7412 10.7534 11.6021 11.6050 12.0971 12.1021 13.1369 13.1407 13.4641 13.4657 14.7493 14.7526 16.0588 16.0628 16.3275 16.3359 16.9489 16.9523 21.7221 21.7238 22.8588 22.8641 23.6115 23.6169 25.7542 25.7588 26.5888 26.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849-0.1285 ( 1861 PWs) bands (ev): -9.1051 -9.1047 -8.0641 -8.0633 -6.7699 -6.7670 -4.1132 -4.1075 -3.4891 -3.4818 -2.2335 -2.2271 3.8912 3.8964 5.4038 5.4112 6.0704 6.0743 6.3609 6.3682 7.0765 7.0821 7.5255 7.5276 8.6589 8.6612 8.8456 8.8584 9.8872 9.8942 10.6117 10.6216 11.4583 11.4605 12.2667 12.2682 14.1581 14.1623 14.2478 14.2526 15.4534 15.4559 16.7043 16.7100 16.7768 16.7825 17.6802 17.6831 22.2154 22.2193 22.9189 22.9230 24.3532 24.3570 24.9769 24.9837 26.0839 26.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5132-0.1285 ( 1859 PWs) bands (ev): -8.3476 -8.3471 -7.4222 -7.4216 -6.3215 -6.3168 -5.0846 -5.0825 -4.7497 -4.7429 -2.8481 -2.8461 4.1967 4.2013 5.3077 5.3166 6.0538 6.0584 6.2692 6.2724 6.8444 6.8489 7.2807 7.2828 8.3736 8.3837 8.5436 8.5462 9.9452 9.9508 10.6018 10.6113 11.5559 11.5608 12.4479 12.4494 15.2606 15.2650 15.3234 15.3255 15.9036 15.9046 16.8273 16.8302 16.9949 16.9963 18.2148 18.2164 22.3420 22.3476 22.3922 22.3958 24.2324 24.2355 24.9006 24.9083 25.7132 25.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.1111 0.3208-0.1285 ( 1865 PWs) bands (ev): -9.3799 -9.3795 -8.3229 -8.3219 -6.9372 -6.9352 -3.6150 -3.6085 -2.9142 -2.9075 -2.0516 -2.0444 3.6749 3.6788 5.3614 5.3676 5.5672 5.5710 6.7961 6.7997 7.1346 7.1393 7.9554 7.9603 8.8773 8.8867 9.2744 9.2785 9.7432 9.7451 10.7121 10.7208 11.5786 11.5806 11.8616 11.8639 13.2308 13.2344 14.3932 14.3990 15.1601 15.1646 15.7636 15.7683 17.2171 17.2231 17.4889 17.4926 21.9658 21.9687 23.1646 23.1700 24.0398 24.0451 25.2085 25.2151 26.0476 26.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.1111 0.4491-0.1285 ( 1857 PWs) bands (ev): -8.5859 -8.5850 -7.6150 -7.6135 -6.4442 -6.4397 -4.8365 -4.8324 -4.1874 -4.1800 -2.8491 -2.8441 3.8759 3.8797 5.1730 5.1771 5.5296 5.5362 6.4069 6.4093 6.7689 6.7717 7.9203 7.9239 8.6299 8.6397 9.3127 9.3189 10.2542 10.2588 10.5561 10.5659 11.6987 11.7030 12.2249 12.2268 13.8373 13.8433 15.1427 15.1472 15.4613 15.4638 16.5525 16.5549 17.6750 17.6799 18.1924 18.1965 21.9636 21.9685 22.7952 22.7990 24.0463 24.0501 24.8192 24.8269 25.5481 25.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2222 0.5132-0.1285 ( 1849 PWs) bands (ev): -7.9131 -7.9107 -7.1312 -7.1268 -6.1239 -6.1176 -5.4336 -5.4292 -4.7832 -4.7751 -3.6921 -3.6880 3.5408 3.5434 4.5241 4.5265 5.1983 5.2009 6.1506 6.1523 6.9670 6.9707 7.9794 7.9840 9.4661 9.4734 10.0892 10.0940 10.5023 10.5069 11.0646 11.0712 12.2047 12.2088 12.5094 12.5155 13.4435 13.4501 14.2662 14.2720 14.7154 14.7209 17.7131 17.7171 18.2876 18.2917 18.6133 18.6174 21.6435 21.6492 22.3447 22.3480 23.1477 23.1525 24.7057 24.7131 25.0349 25.0408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 19.5657 ev ! total energy = -225.92115892 Ry Harris-Foulkes estimate = -225.92115892 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.03914816 Ry hartree contribution = 52.26787141 Ry xc contribution = -69.00950759 Ry ewald contribution = -201.14037459 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 3.38s CPU 1.82s WALL ( 1 calls) electrons : 186.80s CPU 98.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 1.47s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 159.70s CPU 84.29s WALL ( 18 calls) sum_band : 23.67s CPU 12.67s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.10s CPU 0.05s WALL ( 19 calls) newd : 3.22s CPU 1.73s WALL ( 19 calls) mix_rho : 0.06s CPU 0.03s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 1591 calls) cegterg : 155.86s CPU 82.40s WALL ( 774 calls) Called by sum_band: sum_band:bec : 9.68s CPU 4.89s WALL ( 774 calls) addusdens : 0.59s CPU 0.38s WALL ( 18 calls) Called by *egterg: h_psi : 76.67s CPU 41.84s WALL ( 2784 calls) s_psi : 8.49s CPU 4.41s WALL ( 2784 calls) g_psi : 0.09s CPU 0.06s WALL ( 1967 calls) cdiaghg : 59.83s CPU 30.49s WALL ( 2741 calls) cegterg:over : 5.34s CPU 2.69s WALL ( 1967 calls) cegterg:upda : 3.06s CPU 1.60s WALL ( 1967 calls) cegterg:last : 1.33s CPU 0.75s WALL ( 830 calls) cdiaghg:chol : 3.20s CPU 1.67s WALL ( 2741 calls) cdiaghg:inve : 2.03s CPU 1.03s WALL ( 2741 calls) cdiaghg:para : 3.28s CPU 1.82s WALL ( 5482 calls) Called by h_psi: h_psi:vloc : 55.37s CPU 30.95s WALL ( 2784 calls) h_psi:vnl : 21.11s CPU 10.81s WALL ( 2784 calls) add_vuspsi : 12.72s CPU 6.38s WALL ( 2784 calls) General routines calbec : 10.95s CPU 5.79s WALL ( 3558 calls) fft : 0.32s CPU 0.15s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 61.36s CPU 34.24s WALL ( 604752 calls) interpolate : 0.06s CPU 0.04s WALL ( 148 calls) Parallel routines fft_scatter : 39.28s CPU 21.58s WALL ( 605473 calls) PWSCF : 3m13.22s CPU 1m46.41s WALL This run was terminated on: 4:26:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=