Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:11 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 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 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 25 16 4 4643 2222 340 Max 26 17 5 4692 2255 381 Sum 931 583 163 168359 80653 12913 bravais-lattice index = 14 lattice parameter (alat) = 5.9394 a.u. unit-cell volume = 1314.6710 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 5.939409 celldm(2)= 1.000000 celldm(3)= 7.245307 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 7.245307 ) 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 0.138020 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0460068), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0460068), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0460068), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0460068), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0460068), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0460068), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0460068), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0460068), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0460068), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0460068), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0460068), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0460068), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0460068), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0460068), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0460068), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 168359 G-vectors FFT dimensions: ( 40, 40, 270) Smooth grid: 80653 G-vectors FFT dimensions: ( 30, 30, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 608, 134) NL pseudopotentials 0.98 Mb ( 304, 212) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4680) G-vector shells 0.02 Mb ( 2353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.97 Mb ( 608, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 0.87 Mb ( 212, 2, 134) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 111.99530, renormalised to 112.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 29.3 secs total energy = -934.09649851 Ry Harris-Foulkes estimate = -937.16148137 Ry estimated scf accuracy < 4.23939312 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 5.5 total cpu time spent up to now is 53.9 secs total energy = -935.17449435 Ry Harris-Foulkes estimate = -937.59895900 Ry estimated scf accuracy < 5.26075386 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 3.6 total cpu time spent up to now is 69.9 secs total energy = -935.66910234 Ry Harris-Foulkes estimate = -935.81041519 Ry estimated scf accuracy < 0.39790085 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 5.2 total cpu time spent up to now is 95.4 secs total energy = -936.20918872 Ry Harris-Foulkes estimate = -936.26550562 Ry estimated scf accuracy < 0.23564652 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -936.19230795 Ry Harris-Foulkes estimate = -936.21584918 Ry estimated scf accuracy < 0.10874554 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 2.8 total cpu time spent up to now is 125.5 secs total energy = -936.20375448 Ry Harris-Foulkes estimate = -936.20568831 Ry estimated scf accuracy < 0.01994208 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 2.9 total cpu time spent up to now is 140.4 secs total energy = -936.19877573 Ry Harris-Foulkes estimate = -936.20403787 Ry estimated scf accuracy < 0.01458294 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.7 total cpu time spent up to now is 158.8 secs total energy = -936.20057599 Ry Harris-Foulkes estimate = -936.20099893 Ry estimated scf accuracy < 0.00142774 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 7.2 total cpu time spent up to now is 183.0 secs total energy = -936.20084009 Ry Harris-Foulkes estimate = -936.20091993 Ry estimated scf accuracy < 0.00014835 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.7 total cpu time spent up to now is 203.7 secs total energy = -936.20090172 Ry Harris-Foulkes estimate = -936.20091708 Ry estimated scf accuracy < 0.00003230 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 3.6 total cpu time spent up to now is 220.9 secs total energy = -936.20090609 Ry Harris-Foulkes estimate = -936.20090757 Ry estimated scf accuracy < 0.00000390 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.8 total cpu time spent up to now is 239.6 secs total energy = -936.20090820 Ry Harris-Foulkes estimate = -936.20090831 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.9 total cpu time spent up to now is 261.4 secs total energy = -936.20090828 Ry Harris-Foulkes estimate = -936.20090832 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.1 total cpu time spent up to now is 275.5 secs total energy = -936.20090825 Ry Harris-Foulkes estimate = -936.20090829 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 293.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10119 PWs) bands (ev): -69.3207 -69.3207 -69.3180 -69.3180 -69.1234 -69.1234 -69.1234 -69.1234 -69.1066 -69.1066 -36.2623 -36.2623 -36.2500 -36.2500 -36.0602 -36.0602 -36.0602 -36.0602 -36.0434 -36.0434 -35.9838 -35.9838 -35.9644 -35.9644 -35.9627 -35.9627 -35.9590 -35.9590 -35.7729 -35.7729 -35.7729 -35.7729 -35.7715 -35.7715 -35.7715 -35.7715 -35.7564 -35.7564 -35.7544 -35.7544 -14.9679 -14.9679 -14.8858 -14.8858 -14.7726 -14.7726 -14.6145 -14.6145 -14.5070 -14.5070 -14.3209 -14.3209 -14.1969 -14.1969 -14.0735 -14.0735 -12.7509 -12.7509 -3.7309 -3.7309 -3.5330 -3.5330 -3.0924 -3.0924 -2.7237 -2.7237 -2.2524 -2.2524 -1.6135 -1.6135 -1.0194 -1.0194 -0.6484 -0.6484 1.7997 1.7997 2.4533 2.4533 2.4747 2.4747 2.4756 2.4756 2.4970 2.4970 2.5188 2.5188 2.5412 2.5412 2.5617 2.5617 2.5838 2.5838 2.7136 2.7136 2.7370 2.7370 2.8931 2.8931 2.9175 2.9175 2.9290 2.9290 2.9535 2.9535 2.9645 2.9645 2.9890 2.9890 3.0957 3.0957 3.1197 3.1197 6.8449 6.8449 7.4054 7.4054 7.4928 7.4928 8.4125 8.4125 9.1372 9.1372 11.0366 11.0366 11.2619 11.2619 11.4416 11.4416 11.5310 11.5310 13.6250 13.6250 13.8366 13.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0460 ( 10131 PWs) bands (ev): -69.3207 -69.3207 -69.3180 -69.3180 -69.1234 -69.1234 -69.1234 -69.1234 -69.1066 -69.1066 -36.2624 -36.2624 -36.2500 -36.2500 -36.0602 -36.0602 -36.0602 -36.0602 -36.0434 -36.0434 -35.9838 -35.9838 -35.9644 -35.9644 -35.9627 -35.9627 -35.9590 -35.9590 -35.7729 -35.7729 -35.7729 -35.7729 -35.7715 -35.7715 -35.7714 -35.7714 -35.7564 -35.7564 -35.7544 -35.7544 -14.9667 -14.9667 -14.8908 -14.8908 -14.7606 -14.7606 -14.6361 -14.6361 -14.4838 -14.4838 -14.3375 -14.3375 -14.1880 -14.1880 -14.0756 -14.0756 -12.7509 -12.7509 -3.7406 -3.7406 -3.5001 -3.5001 -3.1617 -3.1617 -2.5934 -2.5934 -2.3713 -2.3713 -1.5471 -1.5471 -1.0682 -1.0682 -0.6312 -0.6312 1.7994 1.7994 2.4523 2.4523 2.4745 2.4745 2.4776 2.4776 2.4999 2.4999 2.5153 2.5153 2.5377 2.5377 2.5638 2.5638 2.5859 2.5859 2.7130 2.7130 2.7364 2.7364 2.8955 2.8955 2.9198 2.9198 2.9257 2.9257 2.9502 2.9502 2.9657 2.9657 2.9903 2.9903 3.0957 3.0957 3.1196 3.1196 6.9159 6.9159 7.1361 7.1361 7.8088 7.8088 8.2431 8.2431 9.1997 9.1997 10.9992 10.9992 11.2771 11.2771 11.4586 11.4586 11.5249 11.5249 13.6630 13.6630 13.7894 13.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 10085 PWs) bands (ev): -69.3203 -69.3203 -69.3177 -69.3177 -69.1230 -69.1230 -69.1230 -69.1230 -69.1062 -69.1062 -36.2634 -36.2634 -36.2522 -36.2522 -36.0620 -36.0620 -36.0620 -36.0620 -36.0452 -36.0452 -35.9839 -35.9839 -35.9677 -35.9677 -35.9639 -35.9639 -35.9616 -35.9616 -35.7755 -35.7755 -35.7754 -35.7754 -35.7727 -35.7727 -35.7726 -35.7726 -35.7586 -35.7586 -35.7560 -35.7560 -14.8841 -14.8841 -14.8075 -14.8075 -14.7003 -14.7003 -14.5563 -14.5563 -14.4482 -14.4482 -14.2805 -14.2805 -14.1660 -14.1660 -14.0528 -14.0528 -12.6832 -12.6832 -3.5932 -3.5932 -3.4084 -3.4084 -3.0111 -3.0111 -2.6449 -2.6449 -2.2391 -2.2391 -1.6299 -1.6299 -1.0798 -1.0798 -0.7212 -0.7212 1.5970 1.5970 2.0800 2.0800 2.1268 2.1268 2.1661 2.1661 2.2121 2.2121 2.3724 2.3724 2.4050 2.4050 2.4429 2.4429 2.4486 2.4486 2.4895 2.4895 2.4958 2.4958 2.4998 2.4998 2.5463 2.5463 2.6308 2.6308 2.6586 2.6586 2.8436 2.8436 2.8838 2.8838 2.9345 2.9345 3.0409 3.0409 7.4773 7.4773 7.8713 7.8713 8.0066 8.0066 8.7177 8.7177 9.6389 9.6389 11.5419 11.5419 11.7605 11.7605 11.9661 11.9661 12.0385 12.0385 13.7638 13.7638 13.8917 13.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0460 ( 10089 PWs) bands (ev): -69.3203 -69.3203 -69.3177 -69.3177 -69.1230 -69.1230 -69.1230 -69.1230 -69.1062 -69.1062 -36.2634 -36.2634 -36.2522 -36.2522 -36.0620 -36.0620 -36.0620 -36.0620 -36.0452 -36.0452 -35.9839 -35.9839 -35.9677 -35.9677 -35.9639 -35.9639 -35.9616 -35.9616 -35.7755 -35.7755 -35.7754 -35.7754 -35.7726 -35.7726 -35.7726 -35.7726 -35.7586 -35.7586 -35.7560 -35.7560 -14.8831 -14.8831 -14.8118 -14.8118 -14.6901 -14.6901 -14.5740 -14.5740 -14.4291 -14.4291 -14.2946 -14.2946 -14.1586 -14.1586 -14.0546 -14.0546 -12.6832 -12.6832 -3.6008 -3.6008 -3.3827 -3.3827 -3.0645 -3.0645 -2.5369 -2.5369 -2.3397 -2.3397 -1.5755 -1.5755 -1.1208 -1.1208 -0.7063 -0.7063 1.5961 1.5961 2.0824 2.0824 2.1228 2.1228 2.1681 2.1681 2.2121 2.2121 2.3741 2.3741 2.4000 2.4000 2.4489 2.4489 2.4567 2.4567 2.4756 2.4756 2.4886 2.4886 2.5172 2.5172 2.5378 2.5378 2.6318 2.6318 2.6598 2.6598 2.8394 2.8394 2.8896 2.8896 2.9321 2.9321 3.0410 3.0410 7.5297 7.5297 7.6916 7.6916 8.2166 8.2166 8.6075 8.6075 9.6761 9.6761 11.4871 11.4871 11.8060 11.8060 11.9697 11.9697 12.0351 12.0351 13.8048 13.8048 13.8872 13.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10029 PWs) bands (ev): -69.3191 -69.3191 -69.3170 -69.3170 -69.1220 -69.1220 -69.1220 -69.1220 -69.1052 -69.1052 -36.2661 -36.2661 -36.2576 -36.2576 -36.0666 -36.0666 -36.0666 -36.0666 -36.0498 -36.0498 -35.9848 -35.9848 -35.9755 -35.9755 -35.9702 -35.9702 -35.9638 -35.9638 -35.7843 -35.7843 -35.7843 -35.7843 -35.7726 -35.7726 -35.7726 -35.7726 -35.7673 -35.7673 -35.7560 -35.7560 -14.6658 -14.6658 -14.6054 -14.6054 -14.5164 -14.5164 -14.4099 -14.4099 -14.3061 -14.3061 -14.1861 -14.1861 -14.0983 -14.0983 -14.0123 -14.0123 -12.5101 -12.5101 -3.2153 -3.2153 -3.0736 -3.0736 -2.7981 -2.7981 -2.4462 -2.4462 -2.2178 -2.2178 -1.6986 -1.6986 -1.2670 -1.2670 -0.9405 -0.9405 0.9033 0.9033 1.1681 1.1681 1.2860 1.2860 1.3892 1.3892 1.4838 1.4838 1.5239 1.5239 1.6940 1.6940 1.7466 1.7466 1.8306 1.8306 2.1704 2.1704 2.2176 2.2176 2.2550 2.2550 2.3158 2.3158 2.4314 2.4314 2.4939 2.4939 2.6965 2.6965 2.7454 2.7454 2.8211 2.8211 2.8848 2.8848 8.6551 8.6551 8.8291 8.8291 8.9929 8.9929 9.3810 9.3810 10.6559 10.6559 12.4991 12.4991 12.7734 12.7734 12.9937 12.9937 13.0347 13.0347 13.4973 13.4973 13.9103 13.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0460 ( 10030 PWs) bands (ev): -69.3191 -69.3191 -69.3170 -69.3170 -69.1220 -69.1220 -69.1220 -69.1220 -69.1052 -69.1052 -36.2661 -36.2661 -36.2576 -36.2576 -36.0666 -36.0666 -36.0666 -36.0666 -36.0498 -36.0498 -35.9848 -35.9848 -35.9755 -35.9755 -35.9702 -35.9702 -35.9638 -35.9638 -35.7843 -35.7843 -35.7843 -35.7843 -35.7726 -35.7726 -35.7726 -35.7726 -35.7673 -35.7673 -35.7560 -35.7560 -14.6652 -14.6652 -14.6078 -14.6078 -14.5106 -14.5106 -14.4188 -14.4188 -14.2965 -14.2965 -14.1938 -14.1938 -14.0943 -14.0943 -14.0131 -14.0131 -12.5101 -12.5101 -3.2171 -3.2171 -3.0673 -3.0673 -2.8113 -2.8113 -2.4094 -2.4094 -2.2560 -2.2560 -1.6773 -1.6773 -1.2855 -1.2855 -0.9327 -0.9327 0.8973 0.8973 1.1868 1.1868 1.2799 1.2799 1.3689 1.3689 1.5041 1.5041 1.5218 1.5218 1.6832 1.6832 1.7533 1.7533 1.8297 1.8297 2.1734 2.1734 2.2061 2.2061 2.2767 2.2767 2.3007 2.3007 2.4315 2.4315 2.4978 2.4978 2.6864 2.6864 2.7592 2.7592 2.8142 2.8142 2.8860 2.8860 8.6768 8.6768 8.7692 8.7692 9.0601 9.0601 9.3459 9.3459 10.6698 10.6698 12.3958 12.3958 12.9272 12.9272 12.9824 12.9824 13.0269 13.0269 13.6237 13.6237 13.6912 13.6912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 10058 PWs) bands (ev): -69.3178 -69.3178 -69.3165 -69.3165 -69.1211 -69.1211 -69.1211 -69.1211 -69.1043 -69.1043 -36.2687 -36.2687 -36.2638 -36.2638 -36.0715 -36.0715 -36.0715 -36.0715 -36.0547 -36.0547 -35.9877 -35.9877 -35.9840 -35.9840 -35.9739 -35.9739 -35.9656 -35.9656 -35.7930 -35.7930 -35.7930 -35.7930 -35.7760 -35.7760 -35.7725 -35.7725 -35.7724 -35.7724 -35.7559 -35.7559 -14.4062 -14.4062 -14.3697 -14.3697 -14.3101 -14.3101 -14.2529 -14.2529 -14.1657 -14.1657 -14.1045 -14.1045 -14.0538 -14.0538 -14.0028 -14.0028 -12.3214 -12.3214 -2.7126 -2.7126 -2.6443 -2.6443 -2.5355 -2.5355 -2.2441 -2.2441 -2.2148 -2.2148 -1.8294 -1.8294 -1.5641 -1.5641 -1.2826 -1.2826 0.1277 0.1277 0.3491 0.3491 0.5303 0.5303 0.6823 0.6823 0.8624 0.8624 0.8944 0.8944 1.1131 1.1131 1.1781 1.1781 1.2591 1.2591 1.9855 1.9855 2.0425 2.0425 2.0709 2.0709 2.1511 2.1511 2.3380 2.3380 2.3976 2.3976 2.5538 2.5538 2.6062 2.6062 2.7030 2.7030 2.7364 2.7364 9.6824 9.6824 9.8364 9.8364 10.0112 10.0112 10.2324 10.2324 11.3832 11.3832 12.0295 12.0295 12.4686 12.4686 12.7267 12.7267 13.0556 13.0556 13.5755 13.5755 13.6108 13.6108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0460 ( 10056 PWs) bands (ev): -69.3178 -69.3178 -69.3165 -69.3165 -69.1211 -69.1211 -69.1211 -69.1211 -69.1043 -69.1043 -36.2687 -36.2687 -36.2638 -36.2638 -36.0715 -36.0715 -36.0715 -36.0715 -36.0547 -36.0547 -35.9877 -35.9877 -35.9840 -35.9840 -35.9739 -35.9739 -35.9656 -35.9656 -35.7930 -35.7930 -35.7930 -35.7930 -35.7760 -35.7760 -35.7725 -35.7725 -35.7724 -35.7724 -35.7559 -35.7559 -14.4061 -14.4061 -14.3702 -14.3702 -14.3091 -14.3091 -14.2541 -14.2541 -14.1646 -14.1646 -14.1056 -14.1056 -14.0533 -14.0533 -14.0029 -14.0029 -12.3214 -12.3214 -2.7094 -2.7094 -2.6549 -2.6549 -2.5167 -2.5167 -2.3094 -2.3094 -2.1454 -2.1454 -1.8562 -1.8562 -1.5490 -1.5490 -1.2863 -1.2863 0.1199 0.1199 0.3757 0.3757 0.5063 0.5063 0.6891 0.6891 0.8311 0.8311 0.9320 0.9320 1.0991 1.0991 1.1880 1.1880 1.2554 1.2554 1.9893 1.9893 2.0253 2.0253 2.0987 2.0987 2.1337 2.1337 2.3439 2.3439 2.3977 2.3977 2.5388 2.5388 2.6272 2.6272 2.6890 2.6890 2.7415 2.7415 9.6827 9.6827 9.8247 9.8247 10.0444 10.0444 10.2066 10.2066 11.4042 11.4042 11.9891 11.9891 12.4788 12.4788 12.7480 12.7480 13.0596 13.0596 13.5572 13.5572 13.6397 13.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10068 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2669 -36.2669 -36.0736 -36.0736 -36.0736 -36.0736 -36.0568 -36.0568 -35.9889 -35.9889 -35.9883 -35.9883 -35.9743 -35.9743 -35.9665 -35.9665 -35.7965 -35.7965 -35.7965 -35.7965 -35.7795 -35.7795 -35.7724 -35.7724 -35.7724 -35.7724 -35.7558 -35.7558 -14.2616 -14.2616 -14.2428 -14.2428 -14.2089 -14.2089 -14.1854 -14.1854 -14.1076 -14.1076 -14.0843 -14.0843 -14.0604 -14.0604 -14.0327 -14.0327 -12.2379 -12.2379 -2.3891 -2.3891 -2.3819 -2.3819 -2.3720 -2.3720 -2.2138 -2.2138 -2.2045 -2.2045 -1.8979 -1.8979 -1.7829 -1.7829 -1.5377 -1.5377 -0.1909 -0.1909 0.0396 0.0396 0.2444 0.2444 0.4034 0.4034 0.6405 0.6405 0.6608 0.6608 0.9000 0.9000 0.9811 0.9811 1.0501 1.0501 1.9127 1.9127 1.9731 1.9731 1.9976 1.9976 2.0858 2.0858 2.2754 2.2754 2.3958 2.3958 2.4959 2.4959 2.5485 2.5485 2.6536 2.6536 2.6770 2.6770 10.2848 10.2848 10.6134 10.6134 10.7244 10.7244 10.7389 10.7389 11.3488 11.3488 11.4410 11.4410 11.8949 11.8949 12.0226 12.0226 12.1206 12.1206 13.3382 13.3382 13.6319 13.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0460 ( 10072 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2668 -36.2668 -36.0736 -36.0736 -36.0736 -36.0736 -36.0568 -36.0568 -35.9889 -35.9889 -35.9883 -35.9883 -35.9743 -35.9743 -35.9665 -35.9665 -35.7965 -35.7965 -35.7965 -35.7965 -35.7796 -35.7796 -35.7724 -35.7724 -35.7724 -35.7724 -35.7558 -35.7558 -14.2616 -14.2616 -14.2429 -14.2429 -14.2088 -14.2088 -14.1855 -14.1855 -14.1075 -14.1075 -14.0843 -14.0843 -14.0604 -14.0604 -14.0327 -14.0327 -12.2379 -12.2379 -2.3997 -2.3997 -2.3746 -2.3746 -2.3511 -2.3511 -2.2897 -2.2897 -2.1093 -2.1093 -1.9752 -1.9752 -1.7267 -1.7267 -1.5540 -1.5540 -0.1943 -0.1943 0.0589 0.0589 0.2146 0.2146 0.4378 0.4378 0.5705 0.5705 0.7170 0.7170 0.8895 0.8895 0.9968 0.9968 1.0387 1.0387 1.9169 1.9169 1.9536 1.9536 2.0274 2.0274 2.0681 2.0681 2.2822 2.2822 2.3959 2.3959 2.4788 2.4788 2.5723 2.5723 2.6356 2.6356 2.6848 2.6848 10.2805 10.2805 10.5964 10.5964 10.7207 10.7207 10.8030 10.8030 11.1956 11.1956 11.5968 11.5968 11.8405 11.8405 12.0539 12.0539 12.1020 12.1020 13.3511 13.3511 13.5325 13.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 10047 PWs) bands (ev): -69.3194 -69.3194 -69.3172 -69.3172 -69.1223 -69.1223 -69.1223 -69.1223 -69.1055 -69.1055 -36.2653 -36.2653 -36.2560 -36.2560 -36.0652 -36.0652 -36.0652 -36.0652 -36.0484 -36.0484 -35.9843 -35.9843 -35.9732 -35.9732 -35.9683 -35.9683 -35.9636 -35.9636 -35.7815 -35.7815 -35.7815 -35.7815 -35.7729 -35.7729 -35.7729 -35.7729 -35.7645 -35.7645 -35.7563 -35.7563 -14.7329 -14.7329 -14.6672 -14.6672 -14.5721 -14.5721 -14.4537 -14.4537 -14.3479 -14.3479 -14.2130 -14.2130 -14.1166 -14.1166 -14.0221 -14.0221 -12.5623 -12.5623 -3.3347 -3.3347 -3.1784 -3.1784 -2.8626 -2.8626 -2.5058 -2.5058 -2.2204 -2.2204 -1.6714 -1.6714 -1.2022 -1.2022 -0.8664 -0.8664 1.1793 1.1793 1.6089 1.6089 1.6246 1.6246 1.6324 1.6324 1.7015 1.7015 1.7518 1.7518 1.7783 1.7783 1.8122 1.8122 1.9345 1.9345 2.2459 2.2459 2.3140 2.3140 2.3330 2.3330 2.3736 2.3736 2.5228 2.5228 2.5365 2.5365 2.6741 2.6741 2.7275 2.7275 2.7792 2.7792 2.8323 2.8323 8.3554 8.3554 8.5639 8.5639 8.7366 8.7366 9.1925 9.1925 10.4156 10.4156 12.3162 12.3162 12.5443 12.5443 12.7932 12.7932 12.8059 12.8059 13.7253 13.7253 13.9041 13.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0460 ( 10054 PWs) bands (ev): -69.3194 -69.3194 -69.3172 -69.3172 -69.1223 -69.1223 -69.1223 -69.1223 -69.1055 -69.1055 -36.2653 -36.2653 -36.2560 -36.2560 -36.0652 -36.0652 -36.0652 -36.0652 -36.0484 -36.0484 -35.9843 -35.9843 -35.9732 -35.9732 -35.9683 -35.9683 -35.9636 -35.9636 -35.7815 -35.7815 -35.7815 -35.7815 -35.7729 -35.7729 -35.7729 -35.7729 -35.7645 -35.7645 -35.7563 -35.7563 -14.7321 -14.7321 -14.6704 -14.6704 -14.5645 -14.5645 -14.4659 -14.4659 -14.3347 -14.3347 -14.2233 -14.2233 -14.1113 -14.1113 -14.0232 -14.0232 -12.5623 -12.5623 -3.3392 -3.3392 -3.1634 -3.1634 -2.8926 -2.8926 -2.4313 -2.4313 -2.2932 -2.2932 -1.6362 -1.6362 -1.2297 -1.2297 -0.8560 -0.8560 1.1760 1.1760 1.6125 1.6125 1.6360 1.6360 1.6561 1.6561 1.6842 1.6842 1.7189 1.7189 1.7596 1.7596 1.8535 1.8535 1.9261 1.9261 2.2459 2.2459 2.3102 2.3102 2.3403 2.3403 2.3693 2.3693 2.5244 2.5244 2.5359 2.5359 2.6734 2.6734 2.7269 2.7269 2.7805 2.7805 2.8318 2.8318 8.3872 8.3872 8.4796 8.4796 8.8265 8.8265 9.1470 9.1470 10.4309 10.4309 12.2339 12.2339 12.6392 12.6392 12.7872 12.7872 12.8062 12.8062 13.7774 13.7774 13.9306 13.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 10045 PWs) bands (ev): -69.3182 -69.3182 -69.3166 -69.3166 -69.1214 -69.1214 -69.1213 -69.1213 -69.1046 -69.1046 -36.2680 -36.2680 -36.2618 -36.2618 -36.0699 -36.0699 -36.0699 -36.0699 -36.0531 -36.0531 -35.9860 -35.9860 -35.9808 -35.9808 -35.9737 -35.9737 -35.9660 -35.9660 -35.7899 -35.7899 -35.7898 -35.7898 -35.7732 -35.7732 -35.7732 -35.7732 -35.7729 -35.7729 -35.7566 -35.7566 -14.4924 -14.4924 -14.4469 -14.4469 -14.3759 -14.3759 -14.2998 -14.2998 -14.2080 -14.2080 -14.1247 -14.1247 -14.0606 -14.0606 -13.9968 -13.9968 -12.3785 -12.3785 -2.8863 -2.8863 -2.7916 -2.7916 -2.6168 -2.6168 -2.2990 -2.2990 -2.2007 -2.2007 -1.7693 -1.7693 -1.4384 -1.4384 -1.1459 -1.1459 0.5194 0.5194 0.7361 0.7361 0.8834 0.8834 1.0096 1.0096 1.0821 1.0821 1.1755 1.1755 1.2327 1.2327 1.3074 1.3074 1.3976 1.3976 1.9439 1.9439 1.9935 1.9935 2.0334 2.0334 2.1055 2.1055 2.2201 2.2201 2.3998 2.3998 2.4841 2.4841 2.5190 2.5190 2.5639 2.5639 2.5982 2.5982 9.4553 9.4553 9.5433 9.5433 9.7076 9.7076 9.9218 9.9218 11.3906 11.3906 12.6789 12.6789 12.9377 12.9377 13.2695 13.2695 13.4139 13.4139 13.6796 13.6796 13.9548 13.9548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0460 ( 10043 PWs) bands (ev): -69.3182 -69.3182 -69.3166 -69.3166 -69.1213 -69.1213 -69.1213 -69.1213 -69.1046 -69.1046 -36.2680 -36.2680 -36.2618 -36.2618 -36.0699 -36.0699 -36.0699 -36.0699 -36.0531 -36.0531 -35.9860 -35.9860 -35.9808 -35.9808 -35.9737 -35.9737 -35.9660 -35.9660 -35.7898 -35.7898 -35.7898 -35.7898 -35.7732 -35.7732 -35.7732 -35.7732 -35.7729 -35.7729 -35.7566 -35.7566 -14.4921 -14.4921 -14.4483 -14.4483 -14.3727 -14.3727 -14.3043 -14.3043 -14.2032 -14.2032 -14.1288 -14.1288 -14.0586 -14.0586 -13.9972 -13.9972 -12.3785 -12.3785 -2.8855 -2.8855 -2.7943 -2.7943 -2.6125 -2.6125 -2.3105 -2.3105 -2.1903 -2.1903 -1.7705 -1.7705 -1.4398 -1.4398 -1.1445 -1.1445 0.5097 0.5097 0.7859 0.7859 0.8346 0.8346 1.0069 1.0069 1.0919 1.0919 1.1867 1.1867 1.2214 1.2214 1.3100 1.3100 1.3965 1.3965 1.9454 1.9454 1.9856 1.9856 2.0456 2.0456 2.0978 2.0978 2.2213 2.2213 2.4145 2.4145 2.4533 2.4533 2.5459 2.5459 2.5564 2.5564 2.5955 2.5955 9.4622 9.4622 9.5279 9.5279 9.7244 9.7244 9.9121 9.9121 11.3992 11.3992 12.5804 12.5804 13.1170 13.1170 13.2596 13.2596 13.3661 13.3661 13.7221 13.7221 13.8330 13.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 10083 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2665 -36.2665 -36.0734 -36.0734 -36.0734 -36.0734 -36.0566 -36.0566 -35.9888 -35.9888 -35.9862 -35.9862 -35.9754 -35.9754 -35.9679 -35.9679 -35.7957 -35.7957 -35.7957 -35.7957 -35.7787 -35.7787 -35.7734 -35.7734 -35.7734 -35.7734 -35.7569 -35.7569 -14.2747 -14.2747 -14.2530 -14.2530 -14.2132 -14.2132 -14.1819 -14.1819 -14.1132 -14.1132 -14.0811 -14.0811 -14.0523 -14.0523 -14.0202 -14.0202 -12.2381 -12.2381 -2.4180 -2.4180 -2.4010 -2.4010 -2.3621 -2.3621 -2.1941 -2.1941 -2.1644 -2.1644 -1.8860 -1.8860 -1.7249 -1.7249 -1.4911 -1.4911 -0.0016 -0.0016 0.2004 0.2004 0.3866 0.3866 0.5376 0.5376 0.7306 0.7306 0.7661 0.7661 0.9961 0.9961 1.0715 1.0715 1.1392 1.1392 1.6946 1.6946 1.7555 1.7555 1.7805 1.7805 1.9006 1.9006 1.9727 1.9727 2.2648 2.2648 2.3334 2.3334 2.4124 2.4124 2.4204 2.4204 2.5613 2.5613 10.3621 10.3621 10.4944 10.4944 10.7047 10.7047 10.8591 10.8591 11.5991 11.5991 11.8478 11.8478 12.1321 12.1321 12.4326 12.4326 12.7171 12.7171 13.5837 13.5837 13.8255 13.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0460 ( 10058 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2665 -36.2665 -36.0734 -36.0734 -36.0734 -36.0734 -36.0566 -36.0566 -35.9888 -35.9888 -35.9862 -35.9862 -35.9754 -35.9754 -35.9679 -35.9679 -35.7957 -35.7957 -35.7957 -35.7957 -35.7787 -35.7787 -35.7734 -35.7734 -35.7734 -35.7734 -35.7568 -35.7568 -14.2747 -14.2747 -14.2530 -14.2530 -14.2132 -14.2132 -14.1819 -14.1819 -14.1133 -14.1133 -14.0809 -14.0809 -14.0524 -14.0524 -14.0201 -14.0201 -12.2381 -12.2381 -2.4231 -2.4231 -2.3953 -2.3953 -2.3541 -2.3541 -2.2450 -2.2450 -2.0972 -2.0972 -1.9333 -1.9333 -1.6933 -1.6933 -1.5001 -1.5001 -0.0069 -0.0069 0.2265 0.2265 0.3498 0.3498 0.5723 0.5723 0.6788 0.6788 0.8048 0.8048 0.9865 0.9865 1.0822 1.0822 1.1326 1.1326 1.7062 1.7062 1.7222 1.7222 1.8192 1.8192 1.8760 1.8760 1.9804 1.9804 2.2701 2.2701 2.3292 2.3292 2.3938 2.3938 2.4392 2.4392 2.5600 2.5600 10.3526 10.3526 10.5112 10.5112 10.7088 10.7088 10.8425 10.8425 11.6615 11.6615 11.7599 11.7599 12.1591 12.1591 12.4519 12.4519 12.7027 12.7027 13.5814 13.5814 13.7653 13.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10055 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2661 -36.2661 -36.0732 -36.0732 -36.0732 -36.0732 -36.0564 -36.0564 -35.9880 -35.9880 -35.9843 -35.9843 -35.9766 -35.9766 -35.9697 -35.9697 -35.7948 -35.7948 -35.7948 -35.7948 -35.7778 -35.7778 -35.7745 -35.7745 -35.7745 -35.7745 -35.7580 -35.7580 -14.2862 -14.2862 -14.2619 -14.2619 -14.2182 -14.2182 -14.1793 -14.1793 -14.1180 -14.1180 -14.0772 -14.0772 -14.0454 -14.0454 -14.0093 -14.0093 -12.2383 -12.2383 -2.4349 -2.4349 -2.4187 -2.4187 -2.3619 -2.3619 -2.1539 -2.1539 -2.1501 -2.1501 -1.8664 -1.8664 -1.6686 -1.6686 -1.4472 -1.4472 0.3577 0.3577 0.4090 0.4090 0.5759 0.5759 0.7007 0.7007 0.8357 0.8357 0.9683 0.9683 0.9703 0.9703 1.0956 1.0956 1.1555 1.1555 1.3920 1.3920 1.5995 1.5995 1.6827 1.6827 1.7932 1.7932 1.8460 1.8460 1.9544 1.9544 2.0045 2.0045 2.0525 2.0525 2.1333 2.1333 2.5972 2.5972 10.4674 10.4674 10.4860 10.4860 10.7200 10.7200 10.7321 10.7321 12.1157 12.1157 12.3383 12.3383 12.6153 12.6153 12.9077 12.9077 13.2989 13.2989 13.7228 13.7228 13.8281 13.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0460 ( 10061 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2661 -36.2661 -36.0732 -36.0732 -36.0732 -36.0732 -36.0564 -36.0564 -35.9880 -35.9880 -35.9843 -35.9843 -35.9767 -35.9767 -35.9697 -35.9697 -35.7948 -35.7948 -35.7948 -35.7948 -35.7778 -35.7778 -35.7745 -35.7745 -35.7745 -35.7745 -35.7580 -35.7580 -14.2860 -14.2860 -14.2625 -14.2625 -14.2168 -14.2168 -14.1810 -14.1810 -14.1162 -14.1162 -14.0789 -14.0789 -14.0446 -14.0446 -14.0095 -14.0095 -12.2383 -12.2383 -2.4340 -2.4340 -2.4215 -2.4215 -2.3567 -2.3567 -2.1952 -2.1952 -2.1019 -2.1019 -1.8864 -1.8864 -1.6544 -1.6544 -1.4518 -1.4518 0.3418 0.3418 0.4448 0.4448 0.5485 0.5485 0.7004 0.7004 0.8509 0.8509 0.9410 0.9410 1.0012 1.0012 1.0740 1.0740 1.1689 1.1689 1.3877 1.3877 1.5945 1.5945 1.6930 1.6930 1.7875 1.7875 1.8479 1.8479 1.9654 1.9654 2.0043 2.0043 2.0339 2.0339 2.1412 2.1412 2.5970 2.5970 10.4670 10.4670 10.4863 10.4863 10.7200 10.7200 10.7323 10.7323 12.1266 12.1266 12.3074 12.3074 12.6543 12.6543 12.8836 12.8836 13.3099 13.3099 13.6817 13.6817 13.9036 13.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 10066 PWs) bands (ev): -69.3167 -69.3167 -69.3163 -69.3163 -69.1204 -69.1204 -69.1204 -69.1204 -69.1036 -69.1036 -36.2698 -36.2698 -36.2683 -36.2683 -36.0746 -36.0746 -36.0745 -36.0745 -36.0577 -36.0577 -35.9896 -35.9896 -35.9849 -35.9849 -35.9773 -35.9773 -35.9719 -35.9719 -35.7968 -35.7968 -35.7967 -35.7967 -35.7797 -35.7797 -35.7751 -35.7751 -35.7751 -35.7751 -35.7586 -35.7586 -14.1590 -14.1590 -14.1518 -14.1518 -14.1318 -14.1318 -14.1209 -14.1209 -14.0887 -14.0887 -14.0786 -14.0786 -14.0704 -14.0704 -14.0545 -14.0545 -12.1774 -12.1774 -2.1720 -2.1720 -2.1511 -2.1511 -2.1195 -2.1195 -2.1035 -2.1035 -2.0888 -2.0888 -1.9536 -1.9536 -1.8683 -1.8683 -1.7170 -1.7170 0.2511 0.2511 0.3345 0.3345 0.4756 0.4756 0.6066 0.6066 0.7381 0.7381 0.7572 0.7572 1.1279 1.1279 1.1632 1.1632 1.2090 1.2090 1.2619 1.2619 1.2795 1.2795 1.3153 1.3153 1.5362 1.5362 1.5412 1.5412 1.7661 1.7661 1.7967 1.7967 1.8449 1.8449 1.9350 1.9350 2.6193 2.6193 11.2546 11.2546 11.2938 11.2938 11.5204 11.5204 11.5809 11.5809 11.7738 11.7738 11.8302 11.8302 12.0961 12.0961 12.2409 12.2409 13.2852 13.2852 13.4461 13.4461 13.4901 13.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0460 ( 10080 PWs) bands (ev): -69.3167 -69.3167 -69.3163 -69.3163 -69.1204 -69.1204 -69.1204 -69.1204 -69.1036 -69.1036 -36.2698 -36.2698 -36.2683 -36.2683 -36.0746 -36.0746 -36.0745 -36.0745 -36.0578 -36.0578 -35.9896 -35.9896 -35.9849 -35.9849 -35.9773 -35.9773 -35.9719 -35.9719 -35.7968 -35.7968 -35.7967 -35.7967 -35.7797 -35.7797 -35.7751 -35.7751 -35.7751 -35.7751 -35.7586 -35.7586 -14.1590 -14.1590 -14.1518 -14.1518 -14.1317 -14.1317 -14.1210 -14.1210 -14.0886 -14.0886 -14.0788 -14.0788 -14.0704 -14.0704 -14.0545 -14.0545 -12.1774 -12.1774 -2.1703 -2.1703 -2.1534 -2.1534 -2.1352 -2.1352 -2.0964 -2.0964 -2.0617 -2.0617 -1.9896 -1.9896 -1.8439 -1.8439 -1.7237 -1.7237 0.2459 0.2459 0.3515 0.3515 0.4575 0.4575 0.6118 0.6118 0.7248 0.7248 0.7762 0.7762 1.1121 1.1121 1.1591 1.1591 1.2231 1.2231 1.2366 1.2366 1.2790 1.2790 1.3711 1.3711 1.4696 1.4696 1.5804 1.5804 1.7716 1.7716 1.7983 1.7983 1.8286 1.8286 1.9424 1.9424 2.6192 2.6192 11.2515 11.2515 11.2984 11.2984 11.5279 11.5279 11.5781 11.5781 11.7243 11.7243 11.8903 11.8903 12.0752 12.0752 12.2452 12.2452 13.3081 13.3081 13.3718 13.3718 13.5755 13.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0460 ( 10089 PWs) bands (ev): -69.3203 -69.3203 -69.3177 -69.3177 -69.1230 -69.1230 -69.1230 -69.1230 -69.1062 -69.1062 -36.2634 -36.2634 -36.2522 -36.2522 -36.0620 -36.0620 -36.0620 -36.0620 -36.0452 -36.0452 -35.9839 -35.9839 -35.9677 -35.9677 -35.9639 -35.9639 -35.9616 -35.9616 -35.7755 -35.7755 -35.7754 -35.7754 -35.7726 -35.7726 -35.7726 -35.7726 -35.7586 -35.7586 -35.7560 -35.7560 -14.8830 -14.8830 -14.8119 -14.8119 -14.6898 -14.6898 -14.5744 -14.5744 -14.4287 -14.4287 -14.2950 -14.2950 -14.1584 -14.1584 -14.0546 -14.0546 -12.6832 -12.6832 -3.6011 -3.6011 -3.3816 -3.3816 -3.0665 -3.0665 -2.5317 -2.5317 -2.3446 -2.3446 -1.5741 -1.5741 -1.1215 -1.1215 -0.7062 -0.7062 1.5963 1.5963 2.0840 2.0840 2.1142 2.1142 2.1911 2.1911 2.1955 2.1955 2.3726 2.3726 2.4046 2.4046 2.4486 2.4486 2.4527 2.4527 2.4751 2.4751 2.4931 2.4931 2.5144 2.5144 2.5384 2.5384 2.6323 2.6323 2.6586 2.6586 2.8433 2.8433 2.8841 2.8841 2.9343 2.9343 3.0409 3.0409 7.5317 7.5317 7.6888 7.6888 8.2166 8.2166 8.6091 8.6091 9.6749 9.6749 11.4910 11.4910 11.7984 11.7984 11.9768 11.9768 12.0324 12.0324 13.7843 13.7843 13.9095 13.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0460 ( 10030 PWs) bands (ev): -69.3191 -69.3191 -69.3170 -69.3170 -69.1220 -69.1220 -69.1220 -69.1220 -69.1052 -69.1052 -36.2661 -36.2661 -36.2576 -36.2576 -36.0666 -36.0666 -36.0666 -36.0666 -36.0498 -36.0498 -35.9848 -35.9848 -35.9755 -35.9755 -35.9702 -35.9702 -35.9638 -35.9638 -35.7843 -35.7843 -35.7843 -35.7843 -35.7726 -35.7726 -35.7726 -35.7726 -35.7673 -35.7673 -35.7560 -35.7560 -14.6650 -14.6650 -14.6083 -14.6083 -14.5093 -14.5093 -14.4207 -14.4207 -14.2944 -14.2944 -14.1955 -14.1955 -14.0935 -14.0935 -14.0133 -14.0133 -12.5101 -12.5101 -3.2190 -3.2190 -3.0610 -3.0610 -2.8222 -2.8222 -2.3708 -2.3708 -2.2926 -2.2926 -1.6695 -1.6695 -1.2893 -1.2893 -0.9323 -0.9323 0.9003 0.9003 1.1795 1.1795 1.2679 1.2679 1.4167 1.4167 1.4603 1.4603 1.5312 1.5312 1.6778 1.6778 1.7703 1.7703 1.8213 1.8213 2.1725 2.1725 2.2087 2.2087 2.2703 2.2703 2.3059 2.3059 2.4315 2.4315 2.4967 2.4967 2.6887 2.6887 2.7558 2.7558 2.8161 2.8161 2.8857 2.8857 8.6822 8.6822 8.7616 8.7616 9.0601 9.0601 9.3497 9.3497 10.6647 10.6647 12.4405 12.4405 12.8433 12.8433 12.9972 12.9972 13.0554 13.0554 13.4445 13.4445 13.9093 13.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0460 ( 10056 PWs) bands (ev): -69.3178 -69.3178 -69.3165 -69.3165 -69.1211 -69.1211 -69.1211 -69.1211 -69.1043 -69.1043 -36.2687 -36.2687 -36.2638 -36.2638 -36.0715 -36.0715 -36.0715 -36.0715 -36.0547 -36.0547 -35.9877 -35.9877 -35.9840 -35.9840 -35.9739 -35.9739 -35.9656 -35.9656 -35.7930 -35.7930 -35.7929 -35.7929 -35.7760 -35.7760 -35.7725 -35.7725 -35.7724 -35.7724 -35.7559 -35.7559 -14.4058 -14.4058 -14.3710 -14.3710 -14.3071 -14.3071 -14.2566 -14.2566 -14.1618 -14.1618 -14.1083 -14.1083 -14.0520 -14.0520 -14.0031 -14.0031 -12.3214 -12.3214 -2.7097 -2.7097 -2.6531 -2.6531 -2.5222 -2.5222 -2.2937 -2.2937 -2.1626 -2.1626 -1.8486 -1.8486 -1.5502 -1.5502 -1.2874 -1.2874 0.1253 0.1253 0.3624 0.3624 0.5095 0.5095 0.7097 0.7097 0.8148 0.8148 0.9261 0.9261 1.1030 1.1030 1.2008 1.2008 1.2451 1.2451 1.9890 1.9890 2.0261 2.0261 2.0969 2.0969 2.1352 2.1352 2.3436 2.3436 2.3977 2.3977 2.5395 2.5395 2.6260 2.6260 2.6899 2.6899 2.7412 2.7412 9.6718 9.6718 9.8662 9.8662 9.9929 9.9929 10.2292 10.2292 11.3812 11.3812 12.1695 12.1695 12.2294 12.2294 12.8913 12.8913 12.9966 12.9966 13.5590 13.5590 13.7233 13.7234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0460 ( 10043 PWs) bands (ev): -69.3182 -69.3182 -69.3166 -69.3166 -69.1213 -69.1213 -69.1213 -69.1213 -69.1046 -69.1046 -36.2680 -36.2680 -36.2618 -36.2618 -36.0699 -36.0699 -36.0699 -36.0699 -36.0531 -36.0531 -35.9860 -35.9860 -35.9808 -35.9808 -35.9737 -35.9737 -35.9660 -35.9660 -35.7898 -35.7898 -35.7898 -35.7898 -35.7732 -35.7732 -35.7732 -35.7732 -35.7729 -35.7729 -35.7567 -35.7567 -14.4919 -14.4919 -14.4487 -14.4487 -14.3716 -14.3716 -14.3058 -14.3058 -14.2016 -14.2016 -14.1303 -14.1303 -14.0579 -14.0579 -13.9974 -13.9974 -12.3785 -12.3785 -2.8869 -2.8869 -2.7898 -2.7898 -2.6200 -2.6200 -2.2831 -2.2831 -2.2172 -2.2172 -1.7643 -1.7643 -1.4423 -1.4423 -1.1444 -1.1444 0.5152 0.5152 0.7471 0.7471 0.8975 0.8975 0.9612 0.9612 1.1211 1.1211 1.1660 1.1660 1.2275 1.2275 1.3159 1.3159 1.3921 1.3921 1.9444 1.9444 1.9890 1.9890 2.0410 2.0410 2.1012 2.1012 2.2203 2.2203 2.4116 2.4116 2.4596 2.4596 2.5295 2.5295 2.5777 2.5777 2.5871 2.5871 9.4603 9.4603 9.5304 9.5304 9.7233 9.7233 9.9129 9.9129 11.3938 11.3938 12.6806 12.6806 12.9080 12.9080 13.2995 13.2995 13.4000 13.4000 13.7327 13.7327 13.9711 13.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0460 ( 10058 PWs) bands (ev): -69.3172 -69.3172 -69.3163 -69.3163 -69.1207 -69.1207 -69.1207 -69.1207 -69.1039 -69.1039 -36.2695 -36.2695 -36.2665 -36.2665 -36.0734 -36.0734 -36.0734 -36.0734 -36.0566 -36.0566 -35.9888 -35.9888 -35.9862 -35.9862 -35.9754 -35.9754 -35.9679 -35.9679 -35.7957 -35.7957 -35.7957 -35.7957 -35.7787 -35.7787 -35.7734 -35.7734 -35.7734 -35.7734 -35.7568 -35.7568 -14.2746 -14.2746 -14.2534 -14.2534 -14.2122 -14.2122 -14.1830 -14.1830 -14.1121 -14.1121 -14.0823 -14.0823 -14.0518 -14.0518 -14.0202 -14.0202 -12.2381 -12.2381 -2.4205 -2.4205 -2.4036 -2.4036 -2.3435 -2.3435 -2.2524 -2.2524 -2.0935 -2.0935 -1.9354 -1.9354 -1.6913 -1.6913 -1.5014 -1.5014 -0.0035 -0.0035 0.2118 0.2118 0.3702 0.3702 0.5514 0.5514 0.6993 0.6993 0.7942 0.7942 0.9861 0.9861 1.0899 1.0899 1.1274 1.1274 1.7001 1.7001 1.7336 1.7336 1.8069 1.8069 1.8839 1.8839 1.9796 1.9796 2.2685 2.2685 2.3321 2.3321 2.3908 2.3908 2.4408 2.4408 2.5599 2.5599 10.3494 10.3494 10.5350 10.5350 10.6686 10.6686 10.8601 10.8601 11.6517 11.6517 11.8086 11.8086 12.0844 12.0844 12.5125 12.5125 12.6789 12.6789 13.5784 13.5784 13.7827 13.7827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5801 ev ! total energy = -936.20090827 Ry Harris-Foulkes estimate = -936.20090827 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -737.73499168 Ry hartree contribution = 397.57287379 Ry xc contribution = -161.75475432 Ry ewald contribution = -434.28403606 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Mg5H8O9.save init_run : 12.90s CPU 6.84s WALL ( 1 calls) electrons : 450.71s CPU 285.83s WALL ( 1 calls) Called by init_run: wfcinit : 11.96s CPU 6.27s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 371.85s CPU 244.81s WALL ( 15 calls) sum_band : 76.77s CPU 39.72s WALL ( 15 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 16 calls) v_h : 0.04s CPU 0.01s WALL ( 16 calls) v_xc : 0.29s CPU 0.15s WALL ( 16 calls) newd : 0.95s CPU 0.53s WALL ( 16 calls) mix_rho : 0.29s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.00s CPU 0.53s WALL ( 775 calls) cegterg : 365.17s CPU 241.25s WALL ( 375 calls) Called by sum_band: sum_band:bec : 2.04s CPU 1.06s WALL ( 375 calls) addusdens : 0.66s CPU 0.43s WALL ( 15 calls) Called by *egterg: h_psi : 254.02s CPU 144.89s WALL ( 1841 calls) s_psi : 10.96s CPU 7.19s WALL ( 1841 calls) g_psi : 0.43s CPU 0.29s WALL ( 1441 calls) cdiaghg : 59.95s CPU 56.85s WALL ( 1816 calls) cegterg:over : 11.84s CPU 11.43s WALL ( 1441 calls) cegterg:upda : 15.83s CPU 11.68s WALL ( 1441 calls) cegterg:last : 3.53s CPU 3.52s WALL ( 375 calls) cdiaghg:chol : 3.46s CPU 3.49s WALL ( 1816 calls) cdiaghg:inve : 2.79s CPU 2.62s WALL ( 1816 calls) cdiaghg:para : 4.72s CPU 4.66s WALL ( 3632 calls) Called by h_psi: h_psi:vloc : 225.16s CPU 125.81s WALL ( 1841 calls) h_psi:vnl : 27.83s CPU 18.47s WALL ( 1841 calls) add_vuspsi : 12.46s CPU 8.24s WALL ( 1841 calls) General routines calbec : 24.17s CPU 14.73s WALL ( 2216 calls) fft : 0.73s CPU 0.35s WALL ( 480 calls) ffts : 0.10s CPU 0.06s WALL ( 124 calls) fftw : 271.78s CPU 148.89s WALL ( 626868 calls) interpolate : 0.29s CPU 0.15s WALL ( 124 calls) Parallel routines fft_scatter : 96.44s CPU 56.13s WALL ( 627472 calls) PWSCF : 7m49.86s CPU 5m 4.54s WALL This run was terminated on: 19:49:16 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=