Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:56: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 36 10 3024 1440 218 Max 61 37 11 3027 1461 225 Sum 2163 1323 373 108905 52117 7943 bravais-lattice index = 14 lattice parameter (alat) = 7.0455 a.u. unit-cell volume = 851.4092 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 7.045465 celldm(2)= 1.415820 celldm(3)= 1.719497 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.415820 0.000000 ) a(3) = ( 0.000000 0.000000 1.719497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.706305 -0.000000 ) b(3) = ( 0.000000 0.000000 0.581565 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1453914), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2907827), wk = 0.0071429 k( 4) = ( 0.0000000 0.1412609 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1412609 0.1453914), wk = 0.0142857 k( 6) = ( 0.0000000 0.1412609 -0.2907827), wk = 0.0142857 k( 7) = ( 0.0000000 0.2825219 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2825219 0.1453914), wk = 0.0142857 k( 9) = ( 0.0000000 0.2825219 -0.2907827), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1453914), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2907827), wk = 0.0142857 k( 13) = ( 0.1428571 0.1412609 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1412609 0.1453914), wk = 0.0285714 k( 15) = ( 0.1428571 0.1412609 -0.2907827), wk = 0.0285714 k( 16) = ( 0.1428571 0.2825219 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2825219 0.1453914), wk = 0.0285714 k( 18) = ( 0.1428571 0.2825219 -0.2907827), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1453914), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2907827), wk = 0.0142857 k( 22) = ( 0.2857143 0.1412609 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1412609 0.1453914), wk = 0.0285714 k( 24) = ( 0.2857143 0.1412609 -0.2907827), wk = 0.0285714 k( 25) = ( 0.2857143 0.2825219 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2825219 0.1453914), wk = 0.0285714 k( 27) = ( 0.2857143 0.2825219 -0.2907827), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1453914), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2907827), wk = 0.0142857 k( 31) = ( 0.4285714 0.1412609 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1412609 0.1453914), wk = 0.0285714 k( 33) = ( 0.4285714 0.1412609 -0.2907827), wk = 0.0285714 k( 34) = ( 0.4285714 0.2825219 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2825219 0.1453914), wk = 0.0285714 k( 36) = ( 0.4285714 0.2825219 -0.2907827), wk = 0.0285714 k( 37) = ( 0.0000000 0.1412609 -0.1453914), wk = 0.0142857 k( 38) = ( 0.0000000 0.2825219 -0.1453914), wk = 0.0142857 k( 39) = ( -0.1428571 0.1412609 -0.1453914), wk = 0.0285714 k( 40) = ( -0.1428571 0.2825219 -0.1453914), wk = 0.0285714 k( 41) = ( -0.2857143 0.1412609 -0.1453914), wk = 0.0285714 k( 42) = ( -0.2857143 0.2825219 -0.1453914), wk = 0.0285714 k( 43) = ( -0.4285714 0.1412609 -0.1453914), wk = 0.0285714 k( 44) = ( -0.4285714 0.2825219 -0.1453914), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 108905 G-vectors FFT dimensions: ( 45, 64, 75) Smooth grid: 52117 G-vectors FFT dimensions: ( 36, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 388, 76) NL pseudopotentials 0.41 Mb ( 194, 140) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3026) G-vector shells 0.01 Mb ( 1543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 388, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 140, 2, 76) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000018 0.000000 Initial potential from superposition of free atoms starting charge 63.99606, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 13.0 secs total energy = -580.51779650 Ry Harris-Foulkes estimate = -581.97937658 Ry estimated scf accuracy < 2.08237323 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.4 secs total energy = -581.12659943 Ry Harris-Foulkes estimate = -581.58226377 Ry estimated scf accuracy < 0.87910956 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.5 secs total energy = -581.30657111 Ry Harris-Foulkes estimate = -581.30602087 Ry estimated scf accuracy < 0.00444053 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 5.9 total cpu time spent up to now is 40.6 secs total energy = -581.30850194 Ry Harris-Foulkes estimate = -581.30853324 Ry estimated scf accuracy < 0.00017123 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 47.8 secs total energy = -581.30852839 Ry Harris-Foulkes estimate = -581.30856467 Ry estimated scf accuracy < 0.00007936 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 54.9 secs total energy = -581.30854889 Ry Harris-Foulkes estimate = -581.30855026 Ry estimated scf accuracy < 0.00000610 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 62.1 secs total energy = -581.30855047 Ry Harris-Foulkes estimate = -581.30855041 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 70.2 secs total energy = -581.30855056 Ry Harris-Foulkes estimate = -581.30855057 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.1 total cpu time spent up to now is 78.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6497 PWs) bands (ev): -68.5729 -68.5729 -68.5714 -68.5714 -68.5711 -68.5711 -68.5698 -68.5698 -35.5234 -35.5234 -35.5189 -35.5189 -35.5172 -35.5172 -35.5106 -35.5106 -35.2472 -35.2472 -35.2433 -35.2433 -35.2424 -35.2424 -35.2372 -35.2372 -35.2198 -35.2198 -35.2125 -35.2125 -35.2098 -35.2098 -35.2056 -35.2056 -9.2838 -9.2838 -8.8767 -8.8767 -5.7108 -5.7108 -5.6738 -5.6738 0.0643 0.0643 0.1690 0.1690 0.7564 0.7564 1.1598 1.1598 1.9332 1.9332 2.5379 2.5379 3.1771 3.1771 3.1857 3.1857 3.3247 3.3247 5.5015 5.5015 6.1194 6.1194 6.3440 6.3440 9.7680 9.7680 9.8312 9.8312 10.0860 10.0860 10.8802 10.8802 11.1975 11.1975 11.3736 11.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1454 ( 6520 PWs) bands (ev): -68.5728 -68.5728 -68.5719 -68.5719 -68.5707 -68.5707 -68.5699 -68.5699 -35.5231 -35.5231 -35.5204 -35.5204 -35.5154 -35.5154 -35.5113 -35.5113 -35.2469 -35.2469 -35.2445 -35.2445 -35.2410 -35.2410 -35.2378 -35.2378 -35.2189 -35.2189 -35.2142 -35.2142 -35.2087 -35.2087 -35.2060 -35.2060 -9.2283 -9.2283 -8.9409 -8.9409 -5.6993 -5.6993 -5.6735 -5.6735 -0.1842 -0.1842 -0.0869 -0.0869 1.2795 1.2795 1.6003 1.6003 2.0096 2.0096 2.4343 2.4343 2.8970 2.8970 2.9225 2.9225 3.6080 3.6080 5.0764 5.0764 6.1847 6.1847 6.3387 6.3387 9.5674 9.5674 9.8113 9.8113 10.8187 10.8187 10.8293 10.8293 11.0558 11.0558 11.3228 11.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2908 ( 6526 PWs) bands (ev): -68.5724 -68.5724 -68.5724 -68.5724 -68.5702 -68.5702 -68.5702 -68.5702 -35.5221 -35.5221 -35.5220 -35.5220 -35.5131 -35.5131 -35.5130 -35.5130 -35.2459 -35.2459 -35.2459 -35.2459 -35.2392 -35.2392 -35.2392 -35.2392 -35.2168 -35.2168 -35.2168 -35.2168 -35.2071 -35.2071 -35.2071 -35.2071 -9.0890 -9.0890 -9.0886 -9.0886 -5.6806 -5.6806 -5.6803 -5.6803 -0.2953 -0.2953 -0.2953 -0.2953 2.0782 2.0782 2.0784 2.0784 2.2088 2.2088 2.2089 2.2089 2.4097 2.4097 2.4098 2.4098 4.2598 4.2598 4.2600 4.2600 6.2915 6.2915 6.2916 6.2916 9.6703 9.6703 9.6703 9.6703 10.8513 10.8513 10.8513 10.8513 11.4129 11.4129 11.4130 11.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1413-0.0000 ( 6494 PWs) bands (ev): -68.5727 -68.5727 -68.5716 -68.5716 -68.5710 -68.5710 -68.5699 -68.5699 -35.5228 -35.5228 -35.5181 -35.5181 -35.5177 -35.5177 -35.5114 -35.5114 -35.2467 -35.2467 -35.2431 -35.2431 -35.2422 -35.2422 -35.2377 -35.2377 -35.2192 -35.2192 -35.2133 -35.2133 -35.2096 -35.2096 -35.2062 -35.2062 -9.2328 -9.2328 -8.8995 -8.8995 -5.7400 -5.7400 -5.7221 -5.7221 -0.3183 -0.3183 0.7142 0.7142 0.8390 0.8390 0.9674 0.9674 1.9996 1.9996 2.4947 2.4947 2.9266 2.9266 3.0101 3.0101 3.9778 3.9778 5.6931 5.6931 6.0925 6.0925 6.2423 6.2423 9.6380 9.6380 9.9769 9.9769 10.1757 10.1757 10.2041 10.2041 11.0205 11.0205 11.1403 11.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1413 0.1454 ( 6528 PWs) bands (ev): -68.5726 -68.5726 -68.5719 -68.5719 -68.5707 -68.5707 -68.5700 -68.5700 -35.5225 -35.5225 -35.5199 -35.5199 -35.5158 -35.5158 -35.5120 -35.5120 -35.2463 -35.2463 -35.2441 -35.2441 -35.2411 -35.2411 -35.2382 -35.2382 -35.2185 -35.2185 -35.2146 -35.2146 -35.2088 -35.2088 -35.2065 -35.2065 -9.1855 -9.1855 -8.9497 -8.9497 -5.7462 -5.7462 -5.7205 -5.7205 -0.3374 -0.3374 0.2056 0.2056 1.1082 1.1082 1.6825 1.6825 2.0652 2.0652 2.4143 2.4143 2.4803 2.4803 2.9979 2.9979 4.1890 4.1890 5.3407 5.3407 6.1155 6.1155 6.2340 6.2340 9.4663 9.4663 9.7165 9.7165 10.3756 10.3756 10.7367 10.7367 10.9471 10.9471 11.1801 11.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1413-0.2908 ( 6540 PWs) bands (ev): -68.5723 -68.5723 -68.5723 -68.5723 -68.5703 -68.5703 -68.5703 -68.5703 -35.5215 -35.5215 -35.5215 -35.5215 -35.5136 -35.5136 -35.5136 -35.5136 -35.2454 -35.2454 -35.2454 -35.2454 -35.2395 -35.2395 -35.2395 -35.2395 -35.2168 -35.2168 -35.2168 -35.2168 -35.2075 -35.2075 -35.2075 -35.2075 -9.0692 -9.0692 -9.0688 -9.0688 -5.7358 -5.7358 -5.7355 -5.7355 -0.2008 -0.2008 -0.2007 -0.2007 1.7796 1.7796 1.7797 1.7797 2.2324 2.2324 2.2325 2.2325 2.4909 2.4909 2.4909 2.4909 4.7008 4.7008 4.7010 4.7010 6.1814 6.1814 6.1815 6.1815 9.4503 9.4503 9.4503 9.4503 10.8439 10.8439 10.8441 10.8441 11.0412 11.0412 11.0412 11.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2825-0.0000 ( 6554 PWs) bands (ev): -68.5724 -68.5724 -68.5719 -68.5719 -68.5707 -68.5707 -68.5702 -68.5702 -35.5213 -35.5213 -35.5194 -35.5194 -35.5160 -35.5160 -35.5134 -35.5134 -35.2454 -35.2454 -35.2440 -35.2440 -35.2407 -35.2407 -35.2390 -35.2390 -35.2176 -35.2176 -35.2154 -35.2154 -35.2088 -35.2088 -35.2075 -35.2075 -9.1080 -9.1080 -8.9782 -8.9782 -5.7936 -5.7936 -5.7930 -5.7930 -0.3322 -0.3322 0.0616 0.0616 1.4602 1.4602 1.5686 1.5686 2.1690 2.1690 2.3619 2.3619 2.4196 2.4196 2.5731 2.5731 5.1578 5.1578 5.8861 5.8861 6.0511 6.0511 6.0902 6.0902 8.9193 8.9193 8.9846 8.9846 10.5134 10.5134 10.6666 10.6666 11.1064 11.1064 11.2819 11.2820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2825 0.1454 ( 6526 PWs) bands (ev): -68.5723 -68.5723 -68.5720 -68.5720 -68.5706 -68.5706 -68.5703 -68.5703 -35.5210 -35.5210 -35.5196 -35.5196 -35.5156 -35.5156 -35.5138 -35.5138 -35.2451 -35.2451 -35.2440 -35.2440 -35.2406 -35.2406 -35.2393 -35.2393 -35.2173 -35.2173 -35.2157 -35.2157 -35.2086 -35.2086 -35.2077 -35.2077 -9.0857 -9.0857 -8.9935 -8.9935 -5.8161 -5.8161 -5.8019 -5.8019 -0.2332 -0.2332 0.1375 0.1375 1.1193 1.1193 1.7037 1.7037 2.2004 2.2004 2.3371 2.3371 2.3416 2.3416 2.8028 2.8028 5.2240 5.2240 5.7064 5.7064 6.0186 6.0186 6.0640 6.0640 8.8487 8.8487 8.8890 8.8890 10.2970 10.2970 10.6132 10.6132 11.1687 11.1687 11.3192 11.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2825-0.2908 ( 6524 PWs) bands (ev): -68.5722 -68.5722 -68.5721 -68.5721 -68.5705 -68.5705 -68.5704 -68.5704 -35.5203 -35.5203 -35.5203 -35.5203 -35.5148 -35.5148 -35.5147 -35.5147 -35.2444 -35.2444 -35.2443 -35.2443 -35.2401 -35.2401 -35.2400 -35.2400 -35.2166 -35.2166 -35.2166 -35.2166 -35.2081 -35.2081 -35.2081 -35.2081 -9.0362 -9.0362 -9.0358 -9.0358 -5.8248 -5.8248 -5.8245 -5.8245 0.0196 0.0196 0.0197 0.0197 1.2556 1.2556 1.2557 1.2557 2.2723 2.2723 2.2724 2.2724 2.7237 2.7237 2.7238 2.7238 5.4044 5.4044 5.4045 5.4045 6.0123 6.0123 6.0123 6.0123 8.8182 8.8182 8.8184 8.8184 10.2615 10.2615 10.2616 10.2616 11.3679 11.3679 11.3680 11.3680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 6491 PWs) bands (ev): -68.5728 -68.5728 -68.5715 -68.5715 -68.5710 -68.5710 -68.5698 -68.5698 -35.5232 -35.5232 -35.5187 -35.5187 -35.5176 -35.5176 -35.5111 -35.5111 -35.2470 -35.2470 -35.2431 -35.2431 -35.2425 -35.2425 -35.2376 -35.2376 -35.2198 -35.2198 -35.2133 -35.2133 -35.2100 -35.2100 -35.2061 -35.2061 -9.2286 -9.2286 -8.8582 -8.8582 -5.6782 -5.6782 -5.6453 -5.6453 0.1485 0.1485 0.1757 0.1757 0.7823 0.7823 1.2231 1.2231 1.6229 1.6229 2.3262 2.3262 3.1032 3.1032 3.1456 3.1456 3.4795 3.4795 5.4770 5.4770 5.7655 5.7655 6.0009 6.0009 9.4676 9.4676 10.0430 10.0430 10.2510 10.2510 10.6563 10.6563 11.0101 11.0101 11.3530 11.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1454 ( 6510 PWs) bands (ev): -68.5727 -68.5727 -68.5719 -68.5719 -68.5707 -68.5707 -68.5699 -68.5699 -35.5229 -35.5229 -35.5203 -35.5203 -35.5158 -35.5158 -35.5118 -35.5118 -35.2466 -35.2466 -35.2443 -35.2443 -35.2412 -35.2412 -35.2381 -35.2381 -35.2191 -35.2191 -35.2147 -35.2147 -35.2090 -35.2090 -35.2065 -35.2065 -9.1775 -9.1775 -8.9159 -8.9159 -5.6689 -5.6689 -5.6458 -5.6458 -0.0710 -0.0710 -0.0499 -0.0499 1.1801 1.1801 1.5929 1.5929 1.8070 1.8070 2.1293 2.1293 2.9332 2.9332 2.9513 2.9513 3.7209 3.7209 5.0896 5.0896 5.8254 5.8254 5.9878 5.9878 9.5257 9.5257 10.1247 10.1247 10.3737 10.3737 10.4699 10.4699 11.1306 11.1306 11.6190 11.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2908 ( 6516 PWs) bands (ev): -68.5723 -68.5723 -68.5723 -68.5723 -68.5703 -68.5703 -68.5702 -68.5702 -35.5220 -35.5220 -35.5217 -35.5217 -35.5137 -35.5137 -35.5133 -35.5133 -35.2459 -35.2459 -35.2454 -35.2454 -35.2399 -35.2399 -35.2391 -35.2391 -35.2172 -35.2172 -35.2171 -35.2171 -35.2079 -35.2079 -35.2072 -35.2072 -9.0502 -9.0502 -9.0498 -9.0498 -5.6531 -5.6531 -5.6527 -5.6527 -0.2055 -0.2055 -0.2054 -0.2054 1.6828 1.6828 1.6850 1.6850 2.1137 2.1137 2.1156 2.1156 2.6249 2.6249 2.6251 2.6251 4.3298 4.3298 4.3300 4.3300 5.9274 5.9274 5.9281 5.9281 9.8876 9.8876 9.8890 9.8890 10.3439 10.3439 10.3486 10.3486 11.6991 11.6991 11.6992 11.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1413-0.0000 ( 6500 PWs) bands (ev): -68.5727 -68.5727 -68.5716 -68.5716 -68.5709 -68.5709 -68.5699 -68.5699 -35.5227 -35.5227 -35.5183 -35.5183 -35.5178 -35.5178 -35.5118 -35.5118 -35.2467 -35.2467 -35.2432 -35.2432 -35.2423 -35.2423 -35.2377 -35.2377 -35.2194 -35.2194 -35.2139 -35.2139 -35.2100 -35.2100 -35.2063 -35.2063 -9.1806 -9.1806 -8.8774 -8.8774 -5.7085 -5.7085 -5.6927 -5.6927 -0.2347 -0.2347 0.8077 0.8077 0.8260 0.8260 0.9676 0.9676 1.7065 1.7065 2.3032 2.3032 2.8935 2.8935 2.9382 2.9382 4.1086 4.1086 5.5792 5.5792 5.6941 5.6941 5.9417 5.9417 9.8222 9.8222 9.8522 9.8522 10.2177 10.2177 10.3292 10.3292 10.9499 10.9499 11.0985 11.0985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1413 0.1454 ( 6524 PWs) bands (ev): -68.5726 -68.5726 -68.5719 -68.5719 -68.5707 -68.5707 -68.5700 -68.5700 -35.5224 -35.5224 -35.5199 -35.5199 -35.5160 -35.5160 -35.5124 -35.5124 -35.2463 -35.2463 -35.2441 -35.2441 -35.2412 -35.2412 -35.2383 -35.2383 -35.2188 -35.2188 -35.2151 -35.2151 -35.2092 -35.2092 -35.2067 -35.2067 -9.1373 -9.1373 -8.9227 -8.9227 -5.7134 -5.7134 -5.6921 -5.6921 -0.2474 -0.2474 0.2657 0.2657 1.1260 1.1260 1.4697 1.4697 1.9204 1.9204 2.1548 2.1548 2.5545 2.5545 2.9695 2.9695 4.2909 4.2909 5.3362 5.3362 5.7575 5.7575 5.8540 5.8540 9.5732 9.5732 9.8709 9.8709 10.2692 10.2692 10.4324 10.4324 10.9691 10.9691 11.4069 11.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1413-0.2908 ( 6532 PWs) bands (ev): -68.5723 -68.5723 -68.5723 -68.5723 -68.5703 -68.5703 -68.5703 -68.5703 -35.5215 -35.5215 -35.5213 -35.5213 -35.5142 -35.5142 -35.5139 -35.5139 -35.2455 -35.2455 -35.2452 -35.2452 -35.2399 -35.2399 -35.2393 -35.2393 -35.2172 -35.2172 -35.2171 -35.2171 -35.2081 -35.2081 -35.2075 -35.2075 -9.0312 -9.0312 -9.0308 -9.0308 -5.7051 -5.7051 -5.7048 -5.7048 -0.1177 -0.1177 -0.1176 -0.1176 1.6013 1.6013 1.6023 1.6023 2.0094 2.0094 2.0096 2.0096 2.6195 2.6195 2.6201 2.6201 4.7613 4.7613 4.7615 4.7615 5.8153 5.8153 5.8159 5.8159 9.5556 9.5556 9.5565 9.5565 10.5329 10.5329 10.5339 10.5339 11.2742 11.2743 11.2748 11.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2825-0.0000 ( 6542 PWs) bands (ev): -68.5723 -68.5723 -68.5719 -68.5719 -68.5706 -68.5706 -68.5702 -68.5702 -35.5214 -35.5214 -35.5196 -35.5196 -35.5161 -35.5161 -35.5137 -35.5137 -35.2461 -35.2461 -35.2436 -35.2436 -35.2417 -35.2417 -35.2380 -35.2380 -35.2183 -35.2183 -35.2153 -35.2153 -35.2101 -35.2101 -35.2067 -35.2067 -9.0646 -9.0646 -8.9464 -8.9464 -5.7635 -5.7635 -5.7628 -5.7628 -0.2291 -0.2291 0.1688 0.1688 1.3906 1.3906 1.4543 1.4543 1.9349 1.9349 2.2553 2.2553 2.3679 2.3679 2.5562 2.5562 5.1751 5.1751 5.4898 5.4898 5.6529 5.6529 6.0360 6.0360 9.0930 9.0930 9.1506 9.1506 10.5818 10.5818 10.5939 10.5939 11.0825 11.0825 11.2916 11.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2825 0.1454 ( 6522 PWs) bands (ev): -68.5723 -68.5723 -68.5720 -68.5720 -68.5706 -68.5706 -68.5703 -68.5703 -35.5211 -35.5211 -35.5198 -35.5198 -35.5158 -35.5158 -35.5141 -35.5141 -35.2457 -35.2457 -35.2440 -35.2440 -35.2411 -35.2411 -35.2385 -35.2385 -35.2180 -35.2180 -35.2159 -35.2159 -35.2095 -35.2095 -35.2071 -35.2071 -9.0443 -9.0443 -8.9605 -8.9605 -5.7818 -5.7818 -5.7704 -5.7704 -0.1383 -0.1383 0.2323 0.2323 1.0658 1.0658 1.4928 1.4928 2.0986 2.0986 2.1577 2.1577 2.3545 2.3545 2.7457 2.7457 5.2348 5.2348 5.4977 5.4977 5.6805 5.6805 5.8684 5.8684 8.9963 8.9963 9.0030 9.0030 10.3559 10.3559 10.7029 10.7029 11.1096 11.1096 11.2244 11.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2825-0.2908 ( 6518 PWs) bands (ev): -68.5722 -68.5722 -68.5721 -68.5721 -68.5704 -68.5704 -68.5704 -68.5704 -35.5204 -35.5204 -35.5203 -35.5203 -35.5150 -35.5150 -35.5149 -35.5149 -35.2449 -35.2449 -35.2448 -35.2448 -35.2398 -35.2398 -35.2396 -35.2396 -35.2172 -35.2172 -35.2171 -35.2171 -35.2083 -35.2083 -35.2080 -35.2080 -8.9995 -8.9995 -8.9991 -8.9991 -5.7891 -5.7891 -5.7888 -5.7888 0.1028 0.1028 0.1029 0.1029 1.1563 1.1563 1.1564 1.1564 2.1128 2.1128 2.1131 2.1131 2.6890 2.6890 2.6893 2.6893 5.4523 5.4523 5.4524 5.4524 5.6461 5.6461 5.6462 5.6462 8.9015 8.9015 8.9020 8.9020 10.4271 10.4271 10.4274 10.4274 11.1571 11.1571 11.1577 11.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 6533 PWs) bands (ev): -68.5726 -68.5726 -68.5716 -68.5716 -68.5708 -68.5708 -68.5700 -68.5700 -35.5228 -35.5228 -35.5189 -35.5189 -35.5178 -35.5178 -35.5126 -35.5126 -35.2463 -35.2463 -35.2434 -35.2434 -35.2422 -35.2422 -35.2386 -35.2386 -35.2199 -35.2199 -35.2153 -35.2153 -35.2102 -35.2102 -35.2075 -35.2075 -9.0892 -9.0892 -8.8268 -8.8268 -5.6025 -5.6025 -5.5805 -5.5805 0.0561 0.0561 0.4912 0.4912 0.5550 0.5550 1.3541 1.3541 1.3730 1.3730 1.9811 1.9811 2.8750 2.8750 3.0354 3.0354 3.8701 3.8701 5.1417 5.1417 5.3159 5.3159 5.3315 5.3315 8.6124 8.6124 8.9264 8.9264 10.5729 10.5729 11.2340 11.2340 11.9562 11.9562 12.0601 12.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1454 ( 6523 PWs) bands (ev): -68.5724 -68.5724 -68.5718 -68.5718 -68.5706 -68.5706 -68.5701 -68.5701 -35.5224 -35.5224 -35.5201 -35.5201 -35.5164 -35.5164 -35.5131 -35.5131 -35.2460 -35.2460 -35.2440 -35.2440 -35.2416 -35.2416 -35.2389 -35.2389 -35.2193 -35.2193 -35.2161 -35.2161 -35.2098 -35.2098 -35.2077 -35.2077 -9.0517 -9.0517 -8.8662 -8.8662 -5.5986 -5.5986 -5.5829 -5.5829 -0.0105 -0.0105 0.2306 0.2306 0.6979 0.6979 1.5481 1.5481 1.6811 1.6811 1.7443 1.7443 2.9222 2.9222 2.9652 2.9652 4.0295 4.0295 4.9765 4.9765 5.2287 5.2287 5.2945 5.2945 8.8756 8.8756 9.1226 9.1226 10.4686 10.4686 10.7964 10.7964 11.7621 11.7621 12.4571 12.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2908 ( 6506 PWs) bands (ev): -68.5722 -68.5722 -68.5722 -68.5722 -68.5703 -68.5703 -68.5703 -68.5703 -35.5216 -35.5216 -35.5211 -35.5211 -35.5149 -35.5149 -35.5143 -35.5143 -35.2453 -35.2453 -35.2446 -35.2446 -35.2409 -35.2409 -35.2393 -35.2393 -35.2179 -35.2179 -35.2178 -35.2178 -35.2093 -35.2093 -35.2081 -35.2081 -8.9601 -8.9601 -8.9597 -8.9597 -5.5903 -5.5903 -5.5897 -5.5897 -0.0054 -0.0054 -0.0052 -0.0052 1.0899 1.0899 1.0915 1.0915 1.9582 1.9582 1.9603 1.9603 2.8682 2.8682 2.8691 2.8691 4.4815 4.4815 4.4817 4.4817 5.2226 5.2226 5.2236 5.2236 9.2950 9.2950 9.2964 9.2964 10.3500 10.3500 10.3520 10.3520 11.9992 11.9992 12.0005 12.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1413-0.0000 ( 6521 PWs) bands (ev): -68.5725 -68.5725 -68.5717 -68.5717 -68.5707 -68.5707 -68.5701 -68.5701 -35.5224 -35.5224 -35.5192 -35.5192 -35.5173 -35.5173 -35.5131 -35.5131 -35.2466 -35.2466 -35.2433 -35.2433 -35.2425 -35.2425 -35.2379 -35.2379 -35.2198 -35.2198 -35.2153 -35.2153 -35.2110 -35.2110 -35.2068 -35.2068 -9.0504 -9.0504 -8.8356 -8.8356 -5.6359 -5.6359 -5.6254 -5.6254 -0.0696 -0.0696 0.6421 0.6421 0.8108 0.8108 1.0712 1.0712 1.4897 1.4897 2.0244 2.0244 2.7288 2.7288 2.7848 2.7848 4.4205 4.4205 4.9600 4.9600 4.9685 4.9685 5.6670 5.6670 9.1274 9.1274 9.2597 9.2597 10.2387 10.2387 10.4800 10.4800 11.8589 11.8589 12.1975 12.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1413 0.1454 ( 6518 PWs) bands (ev): -68.5724 -68.5724 -68.5719 -68.5719 -68.5706 -68.5706 -68.5701 -68.5701 -35.5220 -35.5220 -35.5200 -35.5200 -35.5164 -35.5164 -35.5136 -35.5136 -35.2463 -35.2463 -35.2442 -35.2442 -35.2414 -35.2414 -35.2383 -35.2383 -35.2193 -35.2193 -35.2163 -35.2163 -35.2101 -35.2101 -35.2072 -35.2072 -9.0189 -9.0189 -8.8669 -8.8669 -5.6380 -5.6380 -5.6272 -5.6272 -0.0738 -0.0738 0.4073 0.4073 0.8339 0.8339 1.2078 1.2078 1.8006 1.8006 1.8571 1.8571 2.6416 2.6416 2.8381 2.8381 4.5352 4.5352 4.9727 4.9727 5.0756 5.0756 5.4667 5.4667 8.9855 8.9855 9.5753 9.5753 9.9759 9.9759 10.3534 10.3534 11.9151 11.9151 12.2672 12.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1413-0.2908 ( 6520 PWs) bands (ev): -68.5722 -68.5722 -68.5721 -68.5721 -68.5704 -68.5704 -68.5703 -68.5703 -35.5213 -35.5213 -35.5209 -35.5209 -35.5152 -35.5152 -35.5146 -35.5146 -35.2457 -35.2457 -35.2451 -35.2451 -35.2403 -35.2403 -35.2391 -35.2391 -35.2181 -35.2181 -35.2180 -35.2180 -35.2090 -35.2090 -35.2080 -35.2080 -8.9430 -8.9430 -8.9426 -8.9426 -5.6348 -5.6348 -5.6343 -5.6343 0.0542 0.0542 0.0545 0.0545 1.1411 1.1411 1.1416 1.1416 1.8232 1.8232 1.8238 1.8238 2.7620 2.7620 2.7622 2.7622 4.8602 4.8602 4.8605 4.8605 5.1659 5.1659 5.1669 5.1669 9.2378 9.2378 9.2398 9.2398 10.1386 10.1386 10.1388 10.1388 12.0044 12.0044 12.0053 12.0053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2825-0.0000 ( 6508 PWs) bands (ev): -68.5722 -68.5722 -68.5719 -68.5719 -68.5705 -68.5705 -68.5703 -68.5703 -35.5214 -35.5214 -35.5202 -35.5202 -35.5161 -35.5161 -35.5144 -35.5144 -35.2470 -35.2470 -35.2439 -35.2439 -35.2423 -35.2423 -35.2370 -35.2370 -35.2196 -35.2196 -35.2152 -35.2152 -35.2119 -35.2119 -35.2060 -35.2060 -8.9601 -8.9601 -8.8765 -8.8765 -5.6945 -5.6945 -5.6937 -5.6937 0.0103 0.0103 0.3950 0.3950 1.0275 1.0275 1.1311 1.1311 1.8008 1.8008 2.0963 2.0963 2.3489 2.3489 2.4757 2.4757 4.6320 4.6320 4.6335 4.6335 5.4890 5.4890 5.9800 5.9800 9.3731 9.3731 9.3985 9.3985 9.9960 9.9960 10.0770 10.0770 11.5219 11.5219 12.1754 12.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2825 0.1454 ( 6498 PWs) bands (ev): -68.5722 -68.5722 -68.5720 -68.5720 -68.5705 -68.5705 -68.5703 -68.5703 -35.5211 -35.5211 -35.5203 -35.5203 -35.5160 -35.5160 -35.5147 -35.5147 -35.2467 -35.2467 -35.2448 -35.2448 -35.2410 -35.2410 -35.2375 -35.2375 -35.2193 -35.2193 -35.2166 -35.2166 -35.2104 -35.2104 -35.2066 -35.2066 -8.9459 -8.9459 -8.8866 -8.8866 -5.7029 -5.7029 -5.6979 -5.6979 0.0703 0.0703 0.4607 0.4607 0.8357 0.8357 1.0034 1.0034 1.9649 1.9649 2.0054 2.0054 2.4003 2.4003 2.5613 2.5613 4.7336 4.7336 4.7983 4.7983 5.5435 5.5435 5.8588 5.8588 9.1767 9.1767 9.2108 9.2108 9.6334 9.6334 10.1131 10.1131 11.8025 11.8025 11.9763 11.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2825-0.2908 ( 6524 PWs) bands (ev): -68.5721 -68.5721 -68.5721 -68.5721 -68.5704 -68.5704 -68.5704 -68.5704 -35.5207 -35.5207 -35.5206 -35.5206 -35.5156 -35.5156 -35.5153 -35.5153 -35.2461 -35.2461 -35.2458 -35.2458 -35.2393 -35.2393 -35.2389 -35.2389 -35.2184 -35.2184 -35.2183 -35.2183 -35.2084 -35.2084 -35.2081 -35.2081 -8.9144 -8.9144 -8.9141 -8.9141 -5.7069 -5.7069 -5.7066 -5.7066 0.2891 0.2891 0.2896 0.2896 0.8318 0.8318 0.8324 0.8324 1.9778 1.9778 1.9784 1.9784 2.5580 2.5580 2.5583 2.5583 4.9600 4.9600 4.9601 4.9601 5.6033 5.6033 5.6035 5.6035 9.0086 9.0086 9.0096 9.0096 9.7090 9.7090 9.7094 9.7094 11.9926 11.9926 11.9931 11.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 6514 PWs) bands (ev): -68.5722 -68.5722 -68.5719 -68.5719 -68.5705 -68.5705 -68.5702 -68.5702 -35.5217 -35.5217 -35.5203 -35.5203 -35.5164 -35.5164 -35.5146 -35.5146 -35.2453 -35.2453 -35.2443 -35.2443 -35.2411 -35.2411 -35.2398 -35.2398 -35.2191 -35.2191 -35.2175 -35.2175 -35.2100 -35.2100 -35.2090 -35.2090 -8.9345 -8.9345 -8.8389 -8.8389 -5.5373 -5.5373 -5.5297 -5.5297 -0.0344 -0.0344 0.1155 0.1155 0.9391 0.9391 1.3171 1.3171 1.5572 1.5572 1.7610 1.7610 2.7084 2.7084 2.8394 2.8394 4.3985 4.3985 4.7816 4.7816 4.8487 4.8487 4.9324 4.9324 8.0674 8.0674 8.1723 8.1723 10.8443 10.8443 11.0420 11.0420 12.8299 12.8300 12.8658 12.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1454 ( 6511 PWs) bands (ev): -68.5722 -68.5722 -68.5719 -68.5719 -68.5705 -68.5705 -68.5702 -68.5702 -35.5215 -35.5215 -35.5204 -35.5204 -35.5163 -35.5163 -35.5148 -35.5148 -35.2450 -35.2450 -35.2442 -35.2442 -35.2415 -35.2415 -35.2397 -35.2397 -35.2189 -35.2189 -35.2178 -35.2178 -35.2102 -35.2102 -35.2089 -35.2089 -8.9194 -8.9194 -8.8518 -8.8518 -5.5387 -5.5387 -5.5331 -5.5331 -0.0202 -0.0202 0.1394 0.1394 0.7752 0.7752 1.2603 1.2603 1.6052 1.6052 1.7359 1.7359 2.9269 2.9269 2.9590 2.9590 4.4036 4.4036 4.5858 4.5858 4.8150 4.8150 4.9623 4.9623 8.3970 8.3970 8.4792 8.4792 10.5165 10.5165 10.6596 10.6596 12.2545 12.2545 12.5757 12.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2908 ( 6498 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5211 -35.5211 -35.5206 -35.5206 -35.5161 -35.5161 -35.5152 -35.5152 -35.2446 -35.2446 -35.2441 -35.2441 -35.2419 -35.2419 -35.2396 -35.2396 -35.2184 -35.2184 -35.2183 -35.2183 -35.2103 -35.2103 -35.2088 -35.2088 -8.8847 -8.8847 -8.8843 -8.8843 -5.5387 -5.5387 -5.5381 -5.5381 0.0633 0.0633 0.0640 0.0640 0.8889 0.8889 0.8904 0.8904 1.7348 1.7348 1.7377 1.7377 3.0927 3.0927 3.0946 3.0946 4.4147 4.4147 4.4148 4.4148 4.8832 4.8832 4.8838 4.8838 8.7684 8.7684 8.7702 8.7702 10.3299 10.3299 10.3306 10.3306 11.8319 11.8319 11.8337 11.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1413-0.0000 ( 6509 PWs) bands (ev): -68.5722 -68.5722 -68.5719 -68.5719 -68.5705 -68.5705 -68.5702 -68.5702 -35.5216 -35.5216 -35.5205 -35.5205 -35.5163 -35.5163 -35.5147 -35.5147 -35.2467 -35.2467 -35.2432 -35.2432 -35.2429 -35.2429 -35.2379 -35.2379 -35.2200 -35.2200 -35.2164 -35.2164 -35.2118 -35.2118 -35.2072 -35.2072 -8.9102 -8.9102 -8.8320 -8.8320 -5.5749 -5.5749 -5.5712 -5.5712 0.0014 0.0014 0.1844 0.1844 1.0052 1.0052 1.2420 1.2420 1.6120 1.6120 1.8435 1.8435 2.5537 2.5537 2.6252 2.6252 4.3951 4.3951 4.4195 4.4195 4.9230 4.9230 5.3480 5.3480 8.6434 8.6434 8.6842 8.6842 10.4283 10.4283 10.4997 10.4997 12.1600 12.1600 12.2374 12.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1413 0.1454 ( 6500 PWs) bands (ev): -68.5722 -68.5722 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5214 -35.5214 -35.5205 -35.5205 -35.5162 -35.5162 -35.5150 -35.5150 -35.2464 -35.2464 -35.2443 -35.2443 -35.2416 -35.2416 -35.2383 -35.2383 -35.2197 -35.2197 -35.2173 -35.2173 -35.2108 -35.2108 -35.2076 -35.2076 -8.8977 -8.8977 -8.8423 -8.8423 -5.5763 -5.5763 -5.5732 -5.5732 -0.0676 -0.0676 0.3554 0.3554 0.7078 0.7078 1.3731 1.3731 1.5579 1.5579 1.7328 1.7328 2.6103 2.6103 2.8540 2.8540 4.3377 4.3377 4.5814 4.5814 5.0045 5.0045 5.2985 5.2985 8.4087 8.4087 9.1195 9.1195 10.1025 10.1025 10.2901 10.2901 11.8947 11.8947 12.1778 12.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1413-0.2908 ( 6502 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5210 -35.5210 -35.5206 -35.5206 -35.5161 -35.5161 -35.5153 -35.5153 -35.2458 -35.2458 -35.2451 -35.2451 -35.2405 -35.2405 -35.2389 -35.2389 -35.2188 -35.2188 -35.2187 -35.2187 -35.2097 -35.2097 -35.2085 -35.2085 -8.8692 -8.8692 -8.8687 -8.8687 -5.5768 -5.5768 -5.5762 -5.5762 0.0725 0.0725 0.0734 0.0734 1.0791 1.0791 1.0792 1.0792 1.5416 1.5416 1.5427 1.5427 2.8961 2.8961 2.8973 2.8973 4.5432 4.5432 4.5433 4.5433 5.1223 5.1223 5.1228 5.1228 8.8334 8.8334 8.8353 8.8353 9.9145 9.9145 9.9147 9.9147 12.2448 12.2448 12.2457 12.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2825-0.0000 ( 6511 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5213 -35.5213 -35.5208 -35.5208 -35.5162 -35.5162 -35.5151 -35.5151 -35.2477 -35.2477 -35.2446 -35.2446 -35.2421 -35.2421 -35.2364 -35.2364 -35.2207 -35.2207 -35.2153 -35.2153 -35.2131 -35.2131 -35.2058 -35.2058 -8.8606 -8.8606 -8.8301 -8.8301 -5.6377 -5.6377 -5.6369 -5.6369 0.1487 0.1487 0.2762 0.2762 1.1094 1.1094 1.1359 1.1359 1.5985 1.5985 1.7323 1.7323 2.5307 2.5307 2.5394 2.5394 3.9530 3.9530 3.9649 3.9649 5.6782 5.6782 5.8629 5.8629 9.4855 9.4855 9.5128 9.5128 9.7453 9.7453 9.7473 9.7473 11.4895 11.4895 11.6682 11.6682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2825 0.1454 ( 6510 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5211 -35.5211 -35.5208 -35.5208 -35.5161 -35.5161 -35.5153 -35.5153 -35.2474 -35.2474 -35.2455 -35.2455 -35.2408 -35.2408 -35.2370 -35.2370 -35.2203 -35.2203 -35.2172 -35.2172 -35.2110 -35.2110 -35.2065 -35.2065 -8.8551 -8.8551 -8.8335 -8.8335 -5.6383 -5.6383 -5.6375 -5.6375 0.1023 0.1023 0.4258 0.4258 0.7613 0.7613 1.0555 1.0555 1.6514 1.6514 1.9990 1.9990 2.2762 2.2762 2.6241 2.6241 4.1427 4.1427 4.3271 4.3271 5.7027 5.7027 5.8254 5.8254 9.0249 9.0249 9.3542 9.3542 9.4359 9.4359 9.6778 9.6778 11.4564 11.4564 11.6527 11.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2825-0.2908 ( 6506 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5704 -68.5704 -35.5209 -35.5209 -35.5208 -35.5208 -35.5160 -35.5160 -35.5157 -35.5157 -35.2468 -35.2468 -35.2465 -35.2465 -35.2389 -35.2389 -35.2384 -35.2384 -35.2192 -35.2192 -35.2192 -35.2192 -35.2086 -35.2086 -35.2081 -35.2081 -8.8434 -8.8434 -8.8430 -8.8430 -5.6387 -5.6387 -5.6383 -5.6383 0.2498 0.2498 0.2509 0.2509 0.8027 0.8027 0.8043 0.8043 1.8615 1.8615 1.8622 1.8622 2.4499 2.4499 2.4501 2.4501 4.5585 4.5585 4.5586 4.5586 5.7062 5.7062 5.7064 5.7064 8.9416 8.9416 8.9421 8.9421 9.3066 9.3066 9.3069 9.3069 11.5664 11.5664 11.5668 11.5668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1413-0.1454 ( 6528 PWs) bands (ev): -68.5726 -68.5726 -68.5719 -68.5719 -68.5707 -68.5707 -68.5700 -68.5700 -35.5225 -35.5225 -35.5199 -35.5199 -35.5158 -35.5158 -35.5120 -35.5120 -35.2463 -35.2463 -35.2441 -35.2441 -35.2411 -35.2411 -35.2382 -35.2382 -35.2185 -35.2185 -35.2146 -35.2146 -35.2088 -35.2088 -35.2065 -35.2065 -9.1855 -9.1855 -8.9497 -8.9497 -5.7460 -5.7460 -5.7207 -5.7207 -0.3373 -0.3373 0.2056 0.2056 1.1082 1.1082 1.6825 1.6825 2.0652 2.0652 2.4143 2.4143 2.4803 2.4803 2.9978 2.9978 4.1890 4.1890 5.3407 5.3407 6.1154 6.1154 6.2340 6.2340 9.4663 9.4663 9.7165 9.7165 10.3757 10.3757 10.7365 10.7365 10.9471 10.9471 11.1801 11.1801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2825-0.1454 ( 6526 PWs) bands (ev): -68.5723 -68.5723 -68.5720 -68.5720 -68.5706 -68.5706 -68.5703 -68.5703 -35.5210 -35.5210 -35.5196 -35.5196 -35.5156 -35.5156 -35.5138 -35.5138 -35.2451 -35.2451 -35.2440 -35.2440 -35.2406 -35.2406 -35.2393 -35.2393 -35.2173 -35.2173 -35.2157 -35.2157 -35.2086 -35.2086 -35.2077 -35.2077 -9.0856 -9.0856 -8.9935 -8.9935 -5.8158 -5.8158 -5.8022 -5.8022 -0.2332 -0.2332 0.1375 0.1375 1.1194 1.1194 1.7037 1.7037 2.2004 2.2004 2.3371 2.3371 2.3416 2.3416 2.8028 2.8028 5.2240 5.2240 5.7063 5.7063 6.0185 6.0185 6.0640 6.0640 8.8486 8.8486 8.8892 8.8892 10.2969 10.2969 10.6132 10.6132 11.1687 11.1687 11.3192 11.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1413-0.1454 ( 6524 PWs) bands (ev): -68.5726 -68.5726 -68.5719 -68.5719 -68.5707 -68.5707 -68.5700 -68.5700 -35.5224 -35.5224 -35.5199 -35.5199 -35.5160 -35.5160 -35.5124 -35.5124 -35.2463 -35.2463 -35.2441 -35.2441 -35.2412 -35.2412 -35.2383 -35.2383 -35.2188 -35.2188 -35.2151 -35.2151 -35.2092 -35.2092 -35.2067 -35.2067 -9.1373 -9.1373 -8.9227 -8.9227 -5.7132 -5.7132 -5.6924 -5.6924 -0.2473 -0.2473 0.2657 0.2657 1.1260 1.1260 1.4697 1.4697 1.9204 1.9204 2.1548 2.1548 2.5544 2.5544 2.9695 2.9695 4.2909 4.2909 5.3362 5.3362 5.7575 5.7575 5.8540 5.8540 9.5733 9.5733 9.8708 9.8708 10.2693 10.2693 10.4324 10.4324 10.9690 10.9690 11.4068 11.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2825-0.1454 ( 6522 PWs) bands (ev): -68.5723 -68.5723 -68.5720 -68.5720 -68.5706 -68.5706 -68.5703 -68.5703 -35.5211 -35.5211 -35.5198 -35.5198 -35.5158 -35.5158 -35.5141 -35.5141 -35.2457 -35.2457 -35.2440 -35.2440 -35.2411 -35.2411 -35.2385 -35.2385 -35.2180 -35.2180 -35.2159 -35.2159 -35.2095 -35.2095 -35.2071 -35.2071 -9.0443 -9.0443 -8.9605 -8.9605 -5.7816 -5.7816 -5.7707 -5.7707 -0.1383 -0.1383 0.2323 0.2323 1.0659 1.0659 1.4928 1.4928 2.0986 2.0986 2.1578 2.1578 2.3545 2.3545 2.7457 2.7457 5.2348 5.2348 5.4977 5.4977 5.6806 5.6806 5.8684 5.8684 8.9962 8.9962 9.0031 9.0031 10.3559 10.3559 10.7028 10.7028 11.1096 11.1096 11.2245 11.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1413-0.1454 ( 6518 PWs) bands (ev): -68.5724 -68.5724 -68.5719 -68.5719 -68.5706 -68.5706 -68.5701 -68.5701 -35.5220 -35.5220 -35.5200 -35.5200 -35.5164 -35.5164 -35.5136 -35.5136 -35.2463 -35.2463 -35.2442 -35.2442 -35.2414 -35.2414 -35.2383 -35.2383 -35.2193 -35.2193 -35.2163 -35.2163 -35.2101 -35.2101 -35.2072 -35.2072 -9.0189 -9.0189 -8.8669 -8.8669 -5.6378 -5.6378 -5.6274 -5.6274 -0.0737 -0.0737 0.4072 0.4072 0.8339 0.8339 1.2078 1.2078 1.8006 1.8006 1.8573 1.8573 2.6415 2.6415 2.8381 2.8381 4.5352 4.5352 4.9727 4.9727 5.0755 5.0755 5.4666 5.4666 8.9855 8.9855 9.5754 9.5754 9.9760 9.9760 10.3534 10.3534 11.9151 11.9151 12.2672 12.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2825-0.1454 ( 6498 PWs) bands (ev): -68.5722 -68.5722 -68.5720 -68.5720 -68.5705 -68.5705 -68.5703 -68.5703 -35.5211 -35.5211 -35.5203 -35.5203 -35.5160 -35.5160 -35.5147 -35.5147 -35.2467 -35.2467 -35.2448 -35.2448 -35.2410 -35.2410 -35.2375 -35.2375 -35.2193 -35.2193 -35.2166 -35.2166 -35.2104 -35.2104 -35.2066 -35.2066 -8.9459 -8.9459 -8.8866 -8.8866 -5.7026 -5.7026 -5.6982 -5.6982 0.0703 0.0703 0.4606 0.4606 0.8357 0.8357 1.0035 1.0035 1.9650 1.9650 2.0054 2.0054 2.4003 2.4003 2.5613 2.5613 4.7337 4.7337 4.7982 4.7982 5.5435 5.5435 5.8588 5.8588 9.1766 9.1766 9.2109 9.2109 9.6334 9.6334 10.1131 10.1131 11.8025 11.8025 11.9763 11.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1413-0.1454 ( 6500 PWs) bands (ev): -68.5722 -68.5722 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5214 -35.5214 -35.5205 -35.5205 -35.5162 -35.5162 -35.5150 -35.5150 -35.2464 -35.2464 -35.2443 -35.2443 -35.2416 -35.2416 -35.2383 -35.2383 -35.2197 -35.2197 -35.2173 -35.2173 -35.2108 -35.2108 -35.2076 -35.2076 -8.8977 -8.8977 -8.8423 -8.8423 -5.5765 -5.5765 -5.5731 -5.5731 -0.0675 -0.0675 0.3555 0.3555 0.7076 0.7076 1.3732 1.3732 1.5580 1.5580 1.7328 1.7328 2.6104 2.6104 2.8539 2.8539 4.3378 4.3378 4.5813 4.5813 5.0046 5.0046 5.2985 5.2985 8.4087 8.4087 9.1195 9.1195 10.1026 10.1026 10.2900 10.2900 11.8947 11.8947 12.1779 12.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2825-0.1454 ( 6510 PWs) bands (ev): -68.5721 -68.5721 -68.5720 -68.5720 -68.5704 -68.5704 -68.5703 -68.5703 -35.5211 -35.5211 -35.5208 -35.5208 -35.5161 -35.5161 -35.5153 -35.5153 -35.2474 -35.2474 -35.2455 -35.2455 -35.2408 -35.2408 -35.2370 -35.2370 -35.2203 -35.2203 -35.2172 -35.2172 -35.2110 -35.2110 -35.2065 -35.2065 -8.8551 -8.8551 -8.8335 -8.8335 -5.6386 -5.6386 -5.6372 -5.6372 0.1023 0.1023 0.4258 0.4258 0.7611 0.7611 1.0557 1.0557 1.6513 1.6513 1.9990 1.9990 2.2763 2.2763 2.6240 2.6240 4.1428 4.1428 4.3270 4.3270 5.7027 5.7027 5.8254 5.8254 9.0248 9.0248 9.3545 9.3545 9.4358 9.4358 9.6777 9.6777 11.4564 11.4564 11.6527 11.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7997 ev ! total energy = -581.30855056 Ry Harris-Foulkes estimate = -581.30855057 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.74961821 Ry hartree contribution = 218.11595001 Ry xc contribution = -98.20286338 Ry ewald contribution = -280.47201899 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Mg2C3.save init_run : 2.56s CPU 3.01s WALL ( 1 calls) electrons : 71.37s CPU 74.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.49s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.91s CPU 65.70s WALL ( 9 calls) sum_band : 8.19s CPU 8.30s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.14s CPU 0.16s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 836 calls) cegterg : 61.39s CPU 62.23s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.36s WALL ( 396 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 37.64s CPU 38.15s WALL ( 1651 calls) s_psi : 1.64s CPU 1.73s WALL ( 1651 calls) g_psi : 0.13s CPU 0.11s WALL ( 1211 calls) cdiaghg : 15.43s CPU 15.45s WALL ( 1607 calls) cegterg:over : 2.89s CPU 2.84s WALL ( 1211 calls) cegterg:upda : 2.31s CPU 2.39s WALL ( 1211 calls) cegterg:last : 0.72s CPU 0.87s WALL ( 396 calls) cdiaghg:chol : 0.98s CPU 0.91s WALL ( 1607 calls) cdiaghg:inve : 0.55s CPU 0.59s WALL ( 1607 calls) cdiaghg:para : 1.05s CPU 1.07s WALL ( 3214 calls) Called by h_psi: h_psi:vloc : 32.72s CPU 33.34s WALL ( 1651 calls) h_psi:vnl : 4.67s CPU 4.59s WALL ( 1651 calls) add_vuspsi : 1.93s CPU 1.94s WALL ( 1651 calls) General routines calbec : 3.64s CPU 3.54s WALL ( 2047 calls) fft : 0.09s CPU 0.11s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 35.80s CPU 36.58s WALL ( 389612 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 13.82s CPU 13.66s WALL ( 389982 calls) PWSCF : 1m18.44s CPU 1m27.27s WALL This run was terminated on: 15:57:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=