Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:54:40 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 24 15 4 3890 1851 292 Max 26 16 5 3901 1883 321 Sum 889 547 163 140157 67151 10907 bravais-lattice index = 14 lattice parameter (alat) = 5.7693 a.u. unit-cell volume = 1096.2677 (a.u.)^3 number of atoms/cell = 18 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)= 5.769333 celldm(2)= 1.000000 celldm(3)= 6.591877 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 6.591877 ) 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 0.151702 ) 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 0.0505673), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0505673), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0505673), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0505673), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0505673), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0505673), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0505673), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0505673), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0505673), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0505673), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0505673), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0505673), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0505673), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0505673), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0505673), 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: 140157 G-vectors FFT dimensions: ( 40, 40, 240) Smooth grid: 67151 G-vectors FFT dimensions: ( 30, 30, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 502, 134) NL pseudopotentials 0.78 Mb ( 251, 204) Each V/rho on FFT grid 0.17 Mb ( 11200) Each G-vector array 0.03 Mb ( 3894) G-vector shells 0.01 Mb ( 1959) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.11 Mb ( 502, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 0.83 Mb ( 204, 2, 134) Arrays for rho mixing 1.37 Mb ( 11200, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 111.99441, renormalised to 112.00000 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 18.7 secs total energy = -1023.92008904 Ry Harris-Foulkes estimate = -1026.71178027 Ry estimated scf accuracy < 3.82677224 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 4.8 total cpu time spent up to now is 35.5 secs total energy = -1024.96775460 Ry Harris-Foulkes estimate = -1027.21822175 Ry estimated scf accuracy < 4.91818588 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 4.9 total cpu time spent up to now is 47.5 secs total energy = -1025.54434501 Ry Harris-Foulkes estimate = -1025.63555428 Ry estimated scf accuracy < 0.26055556 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 5.3 total cpu time spent up to now is 66.1 secs total energy = -1025.90325884 Ry Harris-Foulkes estimate = -1025.93258412 Ry estimated scf accuracy < 0.10297221 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 74.4 secs total energy = -1025.89863627 Ry Harris-Foulkes estimate = -1025.90693401 Ry estimated scf accuracy < 0.03328766 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 4.2 total cpu time spent up to now is 87.6 secs total energy = -1025.90500872 Ry Harris-Foulkes estimate = -1025.90594832 Ry estimated scf accuracy < 0.00193369 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 5.6 total cpu time spent up to now is 104.7 secs total energy = -1025.90554506 Ry Harris-Foulkes estimate = -1025.90555247 Ry estimated scf accuracy < 0.00004384 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 4.1 total cpu time spent up to now is 118.1 secs total energy = -1025.90557471 Ry Harris-Foulkes estimate = -1025.90558130 Ry estimated scf accuracy < 0.00004249 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 126.4 secs total energy = -1025.90556815 Ry Harris-Foulkes estimate = -1025.90557578 Ry estimated scf accuracy < 0.00002743 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.7 total cpu time spent up to now is 137.2 secs total energy = -1025.90556915 Ry Harris-Foulkes estimate = -1025.90557107 Ry estimated scf accuracy < 0.00000511 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 147.3 secs total energy = -1025.90556920 Ry Harris-Foulkes estimate = -1025.90556964 Ry estimated scf accuracy < 0.00000076 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 4.3 total cpu time spent up to now is 162.0 secs total energy = -1025.90556973 Ry Harris-Foulkes estimate = -1025.90557008 Ry estimated scf accuracy < 0.00000084 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 3.8 total cpu time spent up to now is 172.7 secs total energy = -1025.90556979 Ry Harris-Foulkes estimate = -1025.90556982 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 4.7 total cpu time spent up to now is 187.6 secs total energy = -1025.90556986 Ry Harris-Foulkes estimate = -1025.90556987 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 1.5 total cpu time spent up to now is 196.2 secs total energy = -1025.90556986 Ry Harris-Foulkes estimate = -1025.90556986 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-12, avg # of iterations = 3.0 total cpu time spent up to now is 208.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8331 PWs) bands (ev): -67.3218 -67.3218 -67.3218 -67.3218 -67.2422 -67.2422 -67.2422 -67.2422 -67.2126 -67.2126 -67.2126 -67.2126 -34.2584 -34.2584 -34.2583 -34.2583 -34.1763 -34.1763 -34.1763 -34.1763 -34.1468 -34.1468 -34.1468 -34.1468 -33.9811 -33.9811 -33.9810 -33.9810 -33.9562 -33.9562 -33.9561 -33.9561 -33.8913 -33.8913 -33.8913 -33.8913 -33.8846 -33.8846 -33.8846 -33.8846 -33.8613 -33.8613 -33.8613 -33.8613 -33.8555 -33.8555 -33.8554 -33.8554 -13.1375 -13.1375 -13.1096 -13.1096 -12.7045 -12.7045 -12.6773 -12.6773 -11.4221 -11.4221 -11.3982 -11.3982 -10.8440 -10.8440 -10.8265 -10.8265 -1.6191 -1.6191 -1.5363 -1.5363 -0.4425 -0.4425 -0.2758 -0.2758 2.0802 2.0802 2.3166 2.3166 4.1158 4.1158 4.3350 4.3350 4.4394 4.4394 4.4618 4.4618 4.4925 4.4925 4.4960 4.4960 4.5149 4.5149 4.5191 4.5191 4.5643 4.5643 4.5875 4.5875 4.8275 4.8275 4.8510 4.8510 4.8572 4.8572 4.8809 4.8809 5.0796 5.0796 5.0910 5.0910 5.1038 5.1038 5.1151 5.1151 8.9566 8.9566 9.4978 9.4978 10.2795 10.2795 11.1504 11.1504 11.9817 11.9817 12.3706 12.3706 13.5680 13.5680 13.6715 13.6715 15.8259 15.8259 15.8880 15.8880 16.7848 16.7848 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 0.0506 ( 8331 PWs) bands (ev): -67.3218 -67.3218 -67.3218 -67.3218 -67.2423 -67.2423 -67.2422 -67.2422 -67.2126 -67.2126 -67.2126 -67.2126 -34.2584 -34.2584 -34.2583 -34.2583 -34.1763 -34.1763 -34.1763 -34.1763 -34.1468 -34.1468 -34.1467 -34.1467 -33.9811 -33.9811 -33.9811 -33.9811 -33.9561 -33.9561 -33.9561 -33.9561 -33.8914 -33.8914 -33.8913 -33.8913 -33.8846 -33.8846 -33.8846 -33.8846 -33.8614 -33.8614 -33.8613 -33.8613 -33.8555 -33.8555 -33.8554 -33.8554 -13.1373 -13.1373 -13.1100 -13.1100 -12.7031 -12.7031 -12.6787 -12.6787 -11.4162 -11.4162 -11.4042 -11.4042 -10.8396 -10.8396 -10.8307 -10.8307 -1.6043 -1.6043 -1.5541 -1.5541 -0.4019 -0.4019 -0.3160 -0.3160 2.1374 2.1374 2.2552 2.2552 4.1735 4.1735 4.2828 4.2828 4.4437 4.4437 4.4663 4.4663 4.4699 4.4699 4.4924 4.4924 4.5235 4.5235 4.5465 4.5465 4.5543 4.5543 4.5774 4.5774 4.8351 4.8351 4.8501 4.8501 4.8586 4.8586 4.8738 4.8738 5.0826 5.0826 5.0884 5.0884 5.1068 5.1068 5.1125 5.1125 9.0562 9.0562 9.3094 9.3094 10.5241 10.5241 10.9289 10.9289 12.1191 12.1191 12.3015 12.3015 13.5751 13.5751 13.6633 13.6633 15.8366 15.8366 15.8678 15.8678 16.8230 16.8230 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 ( 8310 PWs) bands (ev): -67.3212 -67.3212 -67.3212 -67.3212 -67.2417 -67.2417 -67.2416 -67.2416 -67.2120 -67.2120 -67.2120 -67.2120 -34.2602 -34.2602 -34.2602 -34.2602 -34.1789 -34.1789 -34.1787 -34.1787 -34.1493 -34.1493 -34.1492 -34.1492 -33.9819 -33.9819 -33.9818 -33.9818 -33.9604 -33.9604 -33.9603 -33.9603 -33.8933 -33.8933 -33.8922 -33.8922 -33.8885 -33.8885 -33.8880 -33.8880 -33.8635 -33.8635 -33.8624 -33.8624 -33.8592 -33.8592 -33.8587 -33.8587 -13.0530 -13.0530 -13.0254 -13.0254 -12.6423 -12.6423 -12.6166 -12.6166 -11.3139 -11.3139 -11.2954 -11.2954 -10.7773 -10.7773 -10.7634 -10.7634 -1.4901 -1.4901 -1.4234 -1.4234 -0.3833 -0.3833 -0.2584 -0.2584 2.1089 2.1089 2.3130 2.3130 3.6912 3.6912 3.9598 3.9598 4.0093 4.0093 4.0338 4.0338 4.1641 4.1641 4.2154 4.2154 4.3591 4.3591 4.3851 4.3851 4.4099 4.4099 4.4541 4.4541 4.4763 4.4763 4.4868 4.4868 4.6860 4.6860 4.7380 4.7380 4.7601 4.7601 4.7786 4.7786 5.0085 5.0085 5.0158 5.0158 9.6075 9.6075 9.9151 9.9151 10.9657 10.9657 11.6269 11.6269 12.5609 12.5609 12.9715 12.9715 14.1365 14.1365 14.2356 14.2356 16.0071 16.0071 16.0944 16.0944 16.5179 16.5179 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 0.0506 ( 8328 PWs) bands (ev): -67.3212 -67.3212 -67.3212 -67.3212 -67.2417 -67.2417 -67.2417 -67.2417 -67.2120 -67.2120 -67.2120 -67.2120 -34.2602 -34.2602 -34.2602 -34.2602 -34.1789 -34.1789 -34.1787 -34.1787 -34.1493 -34.1493 -34.1492 -34.1492 -33.9819 -33.9819 -33.9818 -33.9818 -33.9604 -33.9604 -33.9603 -33.9603 -33.8933 -33.8933 -33.8922 -33.8922 -33.8885 -33.8885 -33.8881 -33.8881 -33.8635 -33.8635 -33.8624 -33.8624 -33.8592 -33.8592 -33.8587 -33.8587 -13.0529 -13.0529 -13.0257 -13.0257 -12.6415 -12.6415 -12.6175 -12.6175 -11.3093 -11.3093 -11.3001 -11.3001 -10.7738 -10.7738 -10.7668 -10.7668 -1.4801 -1.4801 -1.4352 -1.4352 -0.3547 -0.3547 -0.2866 -0.2866 2.1581 2.1581 2.2571 2.2571 3.7677 3.7677 3.8746 3.8746 4.0055 4.0055 4.0352 4.0352 4.1724 4.1724 4.2150 4.2150 4.3532 4.3532 4.4128 4.4128 4.4187 4.4187 4.4416 4.4416 4.4519 4.4519 4.5022 4.5022 4.7073 4.7073 4.7204 4.7204 4.7478 4.7478 4.7896 4.7896 5.0035 5.0035 5.0200 5.0200 9.6586 9.6586 9.8327 9.8327 11.1143 11.1143 11.4557 11.4557 12.6952 12.6952 12.8925 12.8925 14.1400 14.1400 14.2305 14.2305 16.0047 16.0047 16.0743 16.0743 16.5556 16.5556 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 ( 8366 PWs) bands (ev): -67.3198 -67.3198 -67.3198 -67.3198 -67.2402 -67.2402 -67.2402 -67.2402 -67.2105 -67.2105 -67.2105 -67.2105 -34.2652 -34.2652 -34.2651 -34.2651 -34.1853 -34.1853 -34.1851 -34.1851 -34.1557 -34.1557 -34.1556 -34.1556 -33.9850 -33.9850 -33.9848 -33.9848 -33.9690 -33.9690 -33.9688 -33.9688 -33.9035 -33.9035 -33.9022 -33.9022 -33.8905 -33.8905 -33.8902 -33.8902 -33.8741 -33.8741 -33.8729 -33.8729 -33.8606 -33.8606 -33.8604 -33.8604 -12.8376 -12.8376 -12.8105 -12.8105 -12.4977 -12.4977 -12.4737 -12.4737 -11.0323 -11.0323 -11.0244 -11.0244 -10.6144 -10.6144 -10.6081 -10.6081 -1.1642 -1.1642 -1.1261 -1.1261 -0.2747 -0.2747 -0.2325 -0.2325 2.0325 2.0325 2.1292 2.1292 2.7304 2.7304 2.9229 2.9229 3.0018 3.0018 3.0551 3.0551 3.2511 3.2511 3.3458 3.3458 3.6766 3.6766 3.7948 3.7948 4.1398 4.1398 4.1677 4.1677 4.2566 4.2566 4.2988 4.2988 4.5254 4.5254 4.5553 4.5553 4.5847 4.5847 4.5952 4.5952 4.8058 4.8058 4.8181 4.8181 10.7093 10.7093 10.7693 10.7693 12.2661 12.2661 12.6025 12.6025 13.5820 13.5820 14.0798 14.0798 15.2639 15.2639 15.3401 15.3401 15.6894 15.6894 15.8963 15.8963 16.2883 16.2883 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 0.0506 ( 8366 PWs) bands (ev): -67.3198 -67.3198 -67.3198 -67.3198 -67.2402 -67.2402 -67.2402 -67.2402 -67.2105 -67.2105 -67.2105 -67.2105 -34.2652 -34.2652 -34.2651 -34.2651 -34.1853 -34.1853 -34.1851 -34.1851 -34.1557 -34.1557 -34.1556 -34.1556 -33.9850 -33.9850 -33.9848 -33.9848 -33.9690 -33.9690 -33.9688 -33.9688 -33.9035 -33.9035 -33.9022 -33.9022 -33.8905 -33.8905 -33.8902 -33.8902 -33.8741 -33.8741 -33.8729 -33.8729 -33.8606 -33.8606 -33.8604 -33.8604 -12.8376 -12.8376 -12.8106 -12.8106 -12.4976 -12.4976 -12.4738 -12.4738 -11.0304 -11.0304 -11.0263 -11.0263 -10.6129 -10.6129 -10.6096 -10.6096 -1.1641 -1.1641 -1.1262 -1.1262 -0.2740 -0.2740 -0.2332 -0.2332 2.0698 2.0698 2.0847 2.0847 2.7804 2.7804 2.8526 2.8526 3.0273 3.0273 3.0636 3.0636 3.2495 3.2495 3.3339 3.3339 3.7233 3.7233 3.7521 3.7521 4.1378 4.1378 4.1721 4.1721 4.2491 4.2491 4.3046 4.3046 4.5483 4.5483 4.5545 4.5545 4.5693 4.5693 4.5911 4.5911 4.8036 4.8036 4.8199 4.8199 10.6877 10.6877 10.7941 10.7941 12.2683 12.2683 12.5762 12.5762 13.6768 13.6768 13.9974 13.9974 15.2429 15.2429 15.3605 15.3605 15.6228 15.6228 16.0099 16.0099 16.4065 16.4065 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 ( 8396 PWs) bands (ev): -67.3184 -67.3184 -67.3184 -67.3184 -67.2388 -67.2388 -67.2388 -67.2388 -67.2091 -67.2091 -67.2091 -67.2091 -34.2707 -34.2707 -34.2707 -34.2707 -34.1922 -34.1922 -34.1921 -34.1921 -34.1626 -34.1626 -34.1625 -34.1625 -33.9912 -33.9912 -33.9911 -33.9911 -33.9737 -33.9737 -33.9736 -33.9736 -33.9145 -33.9145 -33.9137 -33.9137 -33.8908 -33.8908 -33.8907 -33.8907 -33.8851 -33.8851 -33.8844 -33.8844 -33.8608 -33.8608 -33.8608 -33.8608 -12.5957 -12.5957 -12.5689 -12.5689 -12.3694 -12.3694 -12.3454 -12.3454 -10.7053 -10.7053 -10.7040 -10.7040 -10.4607 -10.4607 -10.4596 -10.4596 -0.8147 -0.8147 -0.7810 -0.7810 -0.2653 -0.2653 -0.2241 -0.2241 1.5089 1.5089 1.5861 1.5861 1.9946 1.9946 2.0703 2.0703 2.1724 2.1724 2.2318 2.2318 2.4858 2.4858 2.5428 2.5428 3.6267 3.6267 3.7474 3.7474 3.9285 3.9285 3.9865 3.9865 4.0340 4.0340 4.1401 4.1401 4.3374 4.3374 4.3446 4.3446 4.4062 4.4062 4.4262 4.4262 4.6023 4.6023 4.6370 4.6370 11.6173 11.6173 11.7454 11.7454 13.1775 13.1775 13.3019 13.3019 13.9678 13.9678 14.3351 14.3351 14.7500 14.7500 14.9753 14.9753 15.3979 15.3979 15.8438 15.8438 16.1086 16.1086 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 0.0506 ( 8390 PWs) bands (ev): -67.3184 -67.3184 -67.3184 -67.3184 -67.2388 -67.2388 -67.2388 -67.2388 -67.2091 -67.2091 -67.2091 -67.2091 -34.2707 -34.2707 -34.2707 -34.2707 -34.1922 -34.1922 -34.1921 -34.1921 -34.1626 -34.1626 -34.1625 -34.1625 -33.9912 -33.9912 -33.9911 -33.9911 -33.9737 -33.9737 -33.9736 -33.9736 -33.9145 -33.9145 -33.9136 -33.9136 -33.8908 -33.8908 -33.8907 -33.8907 -33.8851 -33.8851 -33.8844 -33.8844 -33.8608 -33.8608 -33.8608 -33.8608 -12.5957 -12.5957 -12.5689 -12.5689 -12.3694 -12.3694 -12.3454 -12.3454 -10.7052 -10.7052 -10.7042 -10.7042 -10.4606 -10.4606 -10.4597 -10.4597 -0.8152 -0.8152 -0.7804 -0.7804 -0.2670 -0.2670 -0.2225 -0.2225 1.5350 1.5350 1.5574 1.5574 1.9639 1.9639 2.0805 2.0805 2.2094 2.2094 2.2771 2.2771 2.3896 2.3896 2.5769 2.5769 3.6770 3.6770 3.6973 3.6973 3.9400 3.9400 3.9574 3.9574 4.0842 4.0842 4.0999 4.0999 4.3509 4.3509 4.3822 4.3822 4.3884 4.3884 4.3992 4.3992 4.6189 4.6189 4.6246 4.6246 11.6367 11.6367 11.7222 11.7222 13.1243 13.1243 13.4432 13.4432 13.8068 13.8068 14.4977 14.4977 14.6042 14.6042 14.9975 14.9975 15.6201 15.6201 15.6835 15.6835 16.0726 16.0726 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 ( 8428 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2732 -34.2732 -34.2731 -34.2731 -34.1952 -34.1952 -34.1951 -34.1951 -34.1656 -34.1656 -34.1655 -34.1655 -33.9946 -33.9946 -33.9946 -33.9946 -33.9746 -33.9746 -33.9746 -33.9746 -33.9187 -33.9187 -33.9187 -33.9187 -33.8909 -33.8909 -33.8909 -33.8909 -33.8894 -33.8894 -33.8893 -33.8893 -33.8608 -33.8608 -33.8608 -33.8608 -12.4768 -12.4768 -12.4502 -12.4502 -12.3316 -12.3316 -12.3073 -12.3073 -10.5327 -10.5327 -10.5325 -10.5325 -10.4222 -10.4222 -10.4221 -10.4221 -0.6503 -0.6503 -0.6271 -0.6271 -0.3012 -0.3012 -0.2456 -0.2456 1.2330 1.2330 1.2388 1.2388 1.7324 1.7324 1.8356 1.8356 1.8593 1.8593 1.9232 1.9232 2.1689 2.1689 2.2588 2.2588 3.8208 3.8208 3.8419 3.8419 3.8719 3.8719 3.9262 3.9262 3.9345 3.9345 4.0763 4.0763 4.2012 4.2012 4.2172 4.2172 4.2559 4.2559 4.3631 4.3631 4.5197 4.5197 4.5644 4.5644 12.1899 12.1899 12.4910 12.4910 12.9214 12.9214 13.2946 13.2946 13.9935 13.9935 13.9946 13.9946 14.5601 14.5601 14.5644 14.5644 15.4399 15.4399 15.4399 15.4399 15.8802 15.8802 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 0.0506 ( 8406 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2731 -34.2731 -34.2731 -34.2731 -34.1952 -34.1952 -34.1951 -34.1951 -34.1655 -34.1655 -34.1655 -34.1655 -33.9946 -33.9946 -33.9946 -33.9946 -33.9746 -33.9746 -33.9746 -33.9746 -33.9187 -33.9187 -33.9186 -33.9186 -33.8909 -33.8909 -33.8908 -33.8908 -33.8894 -33.8894 -33.8893 -33.8893 -33.8608 -33.8608 -33.8608 -33.8608 -12.4768 -12.4768 -12.4502 -12.4502 -12.3315 -12.3315 -12.3073 -12.3073 -10.5327 -10.5327 -10.5325 -10.5325 -10.4222 -10.4222 -10.4221 -10.4221 -0.6502 -0.6502 -0.6271 -0.6271 -0.3011 -0.3011 -0.2455 -0.2455 1.1707 1.1707 1.3270 1.3270 1.6827 1.6827 1.7708 1.7708 1.9117 1.9117 2.0039 2.0039 2.1121 2.1121 2.2708 2.2708 3.8335 3.8335 3.8473 3.8473 3.8652 3.8652 3.8876 3.8876 3.9862 3.9862 4.0462 4.0462 4.1706 4.1706 4.2448 4.2448 4.2857 4.2857 4.3373 4.3373 4.5336 4.5336 4.5559 4.5559 12.2000 12.2000 12.4513 12.4513 13.0052 13.0052 13.2503 13.2503 13.8329 13.8329 14.1833 14.1833 14.5018 14.5018 14.5859 14.5859 15.3614 15.3614 15.5066 15.5066 15.9570 15.9570 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 ( 8375 PWs) bands (ev): -67.3202 -67.3202 -67.3202 -67.3202 -67.2407 -67.2407 -67.2407 -67.2407 -67.2110 -67.2110 -67.2110 -67.2110 -34.2637 -34.2637 -34.2636 -34.2636 -34.1834 -34.1834 -34.1831 -34.1831 -34.1538 -34.1538 -34.1536 -34.1536 -33.9836 -33.9836 -33.9835 -33.9835 -33.9671 -33.9671 -33.9669 -33.9669 -33.8999 -33.8999 -33.8985 -33.8985 -33.8908 -33.8908 -33.8904 -33.8904 -33.8704 -33.8704 -33.8692 -33.8692 -33.8610 -33.8610 -33.8607 -33.8607 -12.9029 -12.9029 -12.8757 -12.8757 -12.5391 -12.5391 -12.5148 -12.5148 -11.1186 -11.1186 -11.1080 -11.1080 -10.6619 -10.6619 -10.6536 -10.6536 -1.2615 -1.2615 -1.2173 -1.2173 -0.2991 -0.2991 -0.2366 -0.2366 2.0987 2.0987 2.2419 2.2419 3.0221 3.0221 3.3359 3.3359 3.4076 3.4076 3.4120 3.4120 3.4439 3.4439 3.5955 3.5955 3.7722 3.7722 3.8277 3.8277 4.1955 4.1955 4.2307 4.2307 4.2524 4.2524 4.2953 4.2953 4.5630 4.5630 4.5870 4.5870 4.6328 4.6328 4.6629 4.6629 4.7508 4.7508 4.7778 4.7778 10.4376 10.4376 10.5446 10.5446 11.9497 11.9497 12.3781 12.3781 13.3870 13.3870 13.8737 13.8737 15.0209 15.0209 15.1189 15.1189 16.0254 16.0254 16.2465 16.2465 16.2593 16.2593 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 0.0506 ( 8361 PWs) bands (ev): -67.3202 -67.3202 -67.3202 -67.3202 -67.2407 -67.2407 -67.2406 -67.2406 -67.2110 -67.2110 -67.2110 -67.2110 -34.2637 -34.2637 -34.2636 -34.2636 -34.1834 -34.1834 -34.1831 -34.1831 -34.1538 -34.1538 -34.1536 -34.1536 -33.9836 -33.9836 -33.9834 -33.9834 -33.9671 -33.9671 -33.9669 -33.9669 -33.8998 -33.8998 -33.8985 -33.8985 -33.8908 -33.8908 -33.8904 -33.8904 -33.8703 -33.8703 -33.8692 -33.8692 -33.8610 -33.8610 -33.8607 -33.8607 -12.9028 -12.9028 -12.8757 -12.8757 -12.5388 -12.5388 -12.5151 -12.5151 -11.1160 -11.1160 -11.1107 -11.1107 -10.6598 -10.6598 -10.6556 -10.6556 -1.2581 -1.2581 -1.2211 -1.2211 -0.2874 -0.2874 -0.2480 -0.2480 2.1308 2.1308 2.2017 2.2017 3.0835 3.0835 3.2208 3.2208 3.4079 3.4079 3.4301 3.4301 3.5073 3.5073 3.5820 3.5820 3.7817 3.7817 3.8111 3.8111 4.1926 4.1926 4.2172 4.2172 4.2648 4.2648 4.3015 4.3015 4.5652 4.5652 4.5899 4.5899 4.6280 4.6280 4.6581 4.6581 4.7593 4.7593 4.7725 4.7725 10.4573 10.4573 10.5199 10.5199 12.0412 12.0412 12.2490 12.2490 13.5306 13.5306 13.7676 13.7676 15.0228 15.0228 15.1156 15.1156 16.0105 16.0105 16.1544 16.1544 16.3710 16.3710 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 ( 8406 PWs) bands (ev): -67.3188 -67.3188 -67.3188 -67.3188 -67.2392 -67.2392 -67.2392 -67.2392 -67.2095 -67.2095 -67.2095 -67.2095 -34.2689 -34.2689 -34.2689 -34.2689 -34.1902 -34.1902 -34.1896 -34.1896 -34.1606 -34.1606 -34.1600 -34.1600 -33.9879 -33.9879 -33.9876 -33.9876 -33.9742 -33.9742 -33.9740 -33.9740 -33.9103 -33.9103 -33.9094 -33.9094 -33.8919 -33.8919 -33.8917 -33.8917 -33.8810 -33.8810 -33.8801 -33.8801 -33.8620 -33.8620 -33.8618 -33.8618 -12.6723 -12.6723 -12.6455 -12.6455 -12.4041 -12.4041 -12.3801 -12.3801 -10.8120 -10.8120 -10.8090 -10.8090 -10.5002 -10.5002 -10.4978 -10.4978 -0.9179 -0.9179 -0.8829 -0.8829 -0.2466 -0.2466 -0.2139 -0.2139 1.8882 1.8882 1.8967 1.8967 2.2566 2.2566 2.3883 2.3883 2.5372 2.5372 2.6454 2.6454 2.7596 2.7596 2.8391 2.8391 3.5055 3.5055 3.5890 3.5890 3.8530 3.8530 3.9119 3.9119 3.9764 3.9764 4.0359 4.0359 4.1722 4.1722 4.2182 4.2182 4.3938 4.3938 4.4283 4.4283 4.5667 4.5667 4.5966 4.5966 11.4015 11.4015 11.4593 11.4593 13.1681 13.1681 13.3660 13.3660 14.0750 14.0750 14.7814 14.7814 15.1784 15.1784 15.6261 15.6261 15.8995 15.8995 15.9389 15.9389 16.2197 16.2197 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 0.0506 ( 8405 PWs) bands (ev): -67.3188 -67.3188 -67.3188 -67.3188 -67.2392 -67.2392 -67.2392 -67.2392 -67.2095 -67.2095 -67.2095 -67.2095 -34.2689 -34.2689 -34.2689 -34.2689 -34.1902 -34.1902 -34.1896 -34.1896 -34.1606 -34.1606 -34.1600 -34.1600 -33.9879 -33.9879 -33.9876 -33.9876 -33.9742 -33.9742 -33.9740 -33.9740 -33.9103 -33.9103 -33.9094 -33.9094 -33.8919 -33.8919 -33.8917 -33.8917 -33.8810 -33.8810 -33.8801 -33.8801 -33.8620 -33.8620 -33.8618 -33.8618 -12.6723 -12.6723 -12.6455 -12.6455 -12.4040 -12.4040 -12.3801 -12.3801 -10.8113 -10.8113 -10.8097 -10.8097 -10.4997 -10.4997 -10.4983 -10.4983 -0.9181 -0.9181 -0.8827 -0.8827 -0.2470 -0.2470 -0.2136 -0.2136 1.8785 1.8785 1.9082 1.9082 2.2704 2.2704 2.3442 2.3442 2.5851 2.5851 2.6542 2.6542 2.7355 2.7355 2.8310 2.8310 3.5301 3.5301 3.5728 3.5728 3.8648 3.8648 3.8755 3.8755 3.9885 3.9885 4.0420 4.0420 4.1864 4.1864 4.2085 4.2085 4.3978 4.3978 4.4199 4.4199 4.5692 4.5692 4.5960 4.5960 11.3998 11.3998 11.4616 11.4616 13.1399 13.1399 13.3940 13.3940 14.1258 14.1258 14.6575 14.6575 15.2114 15.2114 15.7278 15.7278 15.8096 15.8096 16.1251 16.1251 16.1683 16.1683 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 ( 8407 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2729 -34.2729 -34.2728 -34.2728 -34.1952 -34.1952 -34.1944 -34.1944 -34.1656 -34.1656 -34.1647 -34.1647 -33.9927 -33.9927 -33.9926 -33.9926 -33.9770 -33.9770 -33.9768 -33.9768 -33.9177 -33.9177 -33.9171 -33.9171 -33.8926 -33.8926 -33.8922 -33.8922 -33.8885 -33.8885 -33.8878 -33.8878 -33.8626 -33.8626 -33.8622 -33.8622 -12.4814 -12.4814 -12.4549 -12.4549 -12.3303 -12.3303 -12.3060 -12.3060 -10.5500 -10.5500 -10.5498 -10.5498 -10.4073 -10.4073 -10.4071 -10.4071 -0.6361 -0.6361 -0.6068 -0.6068 -0.2745 -0.2745 -0.2298 -0.2298 1.4187 1.4187 1.4751 1.4751 1.8876 1.8876 1.9569 1.9569 2.0282 2.0282 2.0954 2.0954 2.3118 2.3118 2.4000 2.4000 3.5002 3.5002 3.5189 3.5189 3.6182 3.6182 3.6591 3.6591 3.8230 3.8230 3.8344 3.8344 3.9801 3.9801 4.0346 4.0346 4.2350 4.2350 4.2593 4.2593 4.4054 4.4054 4.4651 4.4651 12.2725 12.2725 12.4168 12.4168 13.4269 13.4269 13.6340 13.6340 14.3103 14.3103 14.3656 14.3656 15.1323 15.1323 15.1813 15.1813 15.4242 15.4242 15.7786 15.7786 16.1359 16.1359 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 0.0506 ( 8414 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2729 -34.2729 -34.2728 -34.2728 -34.1952 -34.1952 -34.1944 -34.1944 -34.1656 -34.1656 -34.1647 -34.1647 -33.9927 -33.9927 -33.9926 -33.9926 -33.9770 -33.9770 -33.9768 -33.9768 -33.9177 -33.9177 -33.9171 -33.9171 -33.8926 -33.8926 -33.8922 -33.8922 -33.8885 -33.8885 -33.8878 -33.8878 -33.8626 -33.8626 -33.8622 -33.8622 -12.4814 -12.4814 -12.4549 -12.4549 -12.3303 -12.3303 -12.3060 -12.3060 -10.5500 -10.5500 -10.5498 -10.5498 -10.4073 -10.4073 -10.4071 -10.4071 -0.6366 -0.6366 -0.6062 -0.6062 -0.2760 -0.2760 -0.2284 -0.2284 1.4073 1.4073 1.4916 1.4916 1.8823 1.8823 1.9186 1.9186 2.0555 2.0555 2.1417 2.1417 2.2598 2.2598 2.4159 2.4159 3.4918 3.4918 3.5444 3.5444 3.5996 3.5996 3.6619 3.6619 3.7929 3.7929 3.8737 3.8737 3.9784 3.9784 4.0245 4.0245 4.2262 4.2262 4.2649 4.2649 4.4343 4.4343 4.4414 4.4414 12.2772 12.2772 12.4080 12.4080 13.4801 13.4801 13.5977 13.5977 14.1568 14.1568 14.5406 14.5406 15.0738 15.0738 15.1689 15.1689 15.5707 15.5707 15.6382 15.6382 16.1998 16.1998 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 ( 8399 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2726 -34.2726 -34.2725 -34.2725 -34.1950 -34.1950 -34.1938 -34.1938 -34.1654 -34.1654 -34.1642 -34.1642 -33.9900 -33.9900 -33.9899 -33.9899 -33.9801 -33.9801 -33.9799 -33.9799 -33.9164 -33.9164 -33.9155 -33.9155 -33.8945 -33.8945 -33.8938 -33.8938 -33.8873 -33.8873 -33.8863 -33.8863 -33.8644 -33.8644 -33.8638 -33.8638 -12.4859 -12.4859 -12.4595 -12.4595 -12.3293 -12.3293 -12.3048 -12.3048 -10.5643 -10.5643 -10.5640 -10.5640 -10.3954 -10.3954 -10.3952 -10.3952 -0.6223 -0.6223 -0.5876 -0.5876 -0.2506 -0.2506 -0.2145 -0.2145 1.8483 1.8483 1.8641 1.8641 1.8756 1.8756 2.1236 2.1236 2.1319 2.1319 2.4347 2.4347 2.5567 2.5567 2.5957 2.5957 3.0225 3.0225 3.0273 3.0273 3.3377 3.3377 3.4329 3.4329 3.5989 3.5989 3.6588 3.6588 3.7190 3.7190 3.7448 3.7448 4.0279 4.0279 4.0456 4.0456 4.4808 4.4808 4.4912 4.4912 12.3283 12.3283 12.4041 12.4041 14.0269 14.0269 14.1692 14.1692 14.5004 14.5004 14.7821 14.7821 15.3399 15.3399 15.9351 15.9351 16.0638 16.0638 16.2824 16.2824 16.3720 16.3721 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 0.0506 ( 8422 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2726 -34.2726 -34.2726 -34.2726 -34.1950 -34.1950 -34.1938 -34.1938 -34.1654 -34.1654 -34.1642 -34.1642 -33.9901 -33.9901 -33.9899 -33.9899 -33.9801 -33.9801 -33.9799 -33.9799 -33.9164 -33.9164 -33.9155 -33.9155 -33.8945 -33.8945 -33.8939 -33.8939 -33.8873 -33.8873 -33.8863 -33.8863 -33.8644 -33.8644 -33.8638 -33.8638 -12.4859 -12.4859 -12.4595 -12.4595 -12.3293 -12.3293 -12.3048 -12.3048 -10.5642 -10.5642 -10.5640 -10.5640 -10.3954 -10.3954 -10.3952 -10.3952 -0.6224 -0.6224 -0.5877 -0.5877 -0.2504 -0.2504 -0.2147 -0.2147 1.8435 1.8435 1.8687 1.8687 1.9074 1.9074 1.9986 1.9986 2.2699 2.2699 2.3882 2.3882 2.5530 2.5530 2.5979 2.5979 3.0002 3.0002 3.0598 3.0598 3.3260 3.3260 3.4268 3.4268 3.6293 3.6293 3.6692 3.6692 3.7025 3.7025 3.7244 3.7244 4.0302 4.0302 4.0535 4.0535 4.4577 4.4577 4.5106 4.5106 12.3287 12.3287 12.4037 12.4037 14.0271 14.0271 14.1671 14.1671 14.5533 14.5533 14.6904 14.6904 15.4589 15.4589 15.7666 15.7666 16.1665 16.1665 16.2892 16.2892 16.3614 16.3614 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 ( 8443 PWs) bands (ev): -67.3174 -67.3174 -67.3174 -67.3174 -67.2378 -67.2378 -67.2378 -67.2378 -67.2081 -67.2081 -67.2081 -67.2081 -34.2741 -34.2741 -34.2741 -34.2741 -34.1969 -34.1969 -34.1955 -34.1955 -34.1673 -34.1673 -34.1659 -34.1659 -33.9908 -33.9908 -33.9907 -33.9907 -33.9828 -33.9828 -33.9825 -33.9825 -33.9190 -33.9190 -33.9178 -33.9178 -33.8958 -33.8958 -33.8948 -33.8948 -33.8900 -33.8900 -33.8887 -33.8887 -33.8655 -33.8655 -33.8647 -33.8647 -12.3843 -12.3843 -12.3583 -12.3583 -12.3219 -12.3219 -12.2970 -12.2970 -10.4340 -10.4340 -10.4340 -10.4340 -10.3741 -10.3741 -10.3740 -10.3740 -0.4449 -0.4449 -0.4099 -0.4099 -0.2926 -0.2926 -0.2499 -0.2499 1.7368 1.7368 1.7577 1.7577 2.0731 2.0731 2.0954 2.0954 2.1602 2.1602 2.3197 2.3197 2.4237 2.4237 2.4907 2.4907 2.7825 2.7825 2.9005 2.9005 2.9970 2.9970 3.1288 3.1288 3.1852 3.1852 3.1983 3.1983 3.4871 3.4871 3.5025 3.5025 4.1541 4.1541 4.2075 4.2075 4.3343 4.3343 4.3968 4.3968 13.1037 13.1037 13.2482 13.2482 13.6347 13.6347 13.7324 13.7324 15.1069 15.1069 15.1643 15.1643 15.3895 15.3895 15.7578 15.7578 15.8267 15.8267 15.8893 15.8893 16.2766 16.2766 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 0.0506 ( 8422 PWs) bands (ev): -67.3174 -67.3174 -67.3174 -67.3174 -67.2378 -67.2378 -67.2378 -67.2378 -67.2081 -67.2081 -67.2081 -67.2081 -34.2741 -34.2741 -34.2741 -34.2741 -34.1969 -34.1969 -34.1955 -34.1955 -34.1673 -34.1673 -34.1659 -34.1659 -33.9908 -33.9908 -33.9907 -33.9907 -33.9827 -33.9827 -33.9825 -33.9825 -33.9190 -33.9190 -33.9178 -33.9178 -33.8958 -33.8958 -33.8948 -33.8948 -33.8900 -33.8900 -33.8886 -33.8886 -33.8655 -33.8655 -33.8647 -33.8647 -12.3843 -12.3843 -12.3583 -12.3583 -12.3219 -12.3219 -12.2970 -12.2970 -10.4340 -10.4340 -10.4340 -10.4340 -10.3741 -10.3741 -10.3740 -10.3740 -0.4440 -0.4440 -0.4113 -0.4113 -0.2912 -0.2912 -0.2506 -0.2506 1.7052 1.7052 1.8010 1.8010 2.0408 2.0408 2.0931 2.0931 2.2026 2.2026 2.3161 2.3161 2.3772 2.3772 2.5219 2.5219 2.8006 2.8006 2.8638 2.8638 3.0254 3.0254 3.0925 3.0925 3.1754 3.1754 3.2528 3.2528 3.4726 3.4726 3.4956 3.4956 4.1654 4.1654 4.1949 4.1949 4.3508 4.3508 4.3845 4.3845 13.1041 13.1041 13.2469 13.2469 13.6362 13.6362 13.7323 13.7323 15.0906 15.0906 15.1855 15.1855 15.3821 15.3821 15.7711 15.7711 15.8267 15.8267 15.8766 15.8766 16.3073 16.3073 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 0.1443-0.0506 ( 8328 PWs) bands (ev): -67.3212 -67.3212 -67.3212 -67.3212 -67.2417 -67.2417 -67.2417 -67.2417 -67.2120 -67.2120 -67.2120 -67.2120 -34.2602 -34.2602 -34.2602 -34.2602 -34.1789 -34.1789 -34.1787 -34.1787 -34.1493 -34.1493 -34.1492 -34.1492 -33.9819 -33.9819 -33.9818 -33.9818 -33.9604 -33.9604 -33.9603 -33.9603 -33.8933 -33.8933 -33.8922 -33.8922 -33.8885 -33.8885 -33.8881 -33.8881 -33.8635 -33.8635 -33.8624 -33.8624 -33.8592 -33.8592 -33.8587 -33.8587 -13.0529 -13.0529 -13.0257 -13.0257 -12.6415 -12.6415 -12.6175 -12.6175 -11.3094 -11.3094 -11.3001 -11.3001 -10.7738 -10.7738 -10.7668 -10.7668 -1.4795 -1.4795 -1.4359 -1.4359 -0.3530 -0.3530 -0.2883 -0.2883 2.1560 2.1560 2.2600 2.2600 3.7449 3.7449 3.9028 3.9028 3.9960 3.9960 4.0541 4.0541 4.1454 4.1454 4.2357 4.2357 4.3578 4.3578 4.3884 4.3884 4.4058 4.4058 4.4487 4.4487 4.4805 4.4805 4.4907 4.4907 4.6933 4.6933 4.7319 4.7319 4.7580 4.7580 4.7807 4.7807 5.0074 5.0074 5.0168 5.0168 9.6783 9.6783 9.8078 9.8078 11.1399 11.1399 11.4327 11.4327 12.6975 12.6975 12.8928 12.8928 14.1425 14.1425 14.2278 14.2278 16.0282 16.0282 16.0472 16.0472 16.5646 16.5646 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 0.2887-0.0506 ( 8366 PWs) bands (ev): -67.3198 -67.3198 -67.3198 -67.3198 -67.2402 -67.2402 -67.2402 -67.2402 -67.2105 -67.2105 -67.2105 -67.2105 -34.2652 -34.2652 -34.2651 -34.2651 -34.1853 -34.1853 -34.1851 -34.1851 -34.1557 -34.1557 -34.1556 -34.1556 -33.9850 -33.9850 -33.9848 -33.9848 -33.9690 -33.9690 -33.9688 -33.9688 -33.9035 -33.9035 -33.9022 -33.9022 -33.8905 -33.8905 -33.8902 -33.8902 -33.8741 -33.8741 -33.8729 -33.8729 -33.8606 -33.8606 -33.8604 -33.8604 -12.8376 -12.8376 -12.8105 -12.8105 -12.4976 -12.4976 -12.4738 -12.4738 -11.0303 -11.0303 -11.0264 -11.0264 -10.6127 -10.6127 -10.6097 -10.6097 -1.1625 -1.1625 -1.1280 -1.1280 -0.2678 -0.2678 -0.2392 -0.2392 2.0402 2.0402 2.1230 2.1230 2.6983 2.6983 2.9531 2.9531 3.0383 3.0383 3.0951 3.0951 3.1485 3.1485 3.3653 3.3653 3.6950 3.6950 3.7826 3.7826 4.1318 4.1318 4.2029 4.2029 4.2102 4.2102 4.3226 4.3226 4.5300 4.5300 4.5374 4.5374 4.5865 4.5865 4.6052 4.6052 4.7968 4.7968 4.8248 4.8248 10.7030 10.7030 10.7745 10.7745 12.4015 12.4015 12.4231 12.4231 13.7636 13.7636 13.9331 13.9331 15.2461 15.2461 15.3663 15.3663 15.6261 15.6261 15.9988 15.9988 16.3112 16.3112 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 0.4330-0.0506 ( 8390 PWs) bands (ev): -67.3184 -67.3184 -67.3184 -67.3184 -67.2388 -67.2388 -67.2388 -67.2388 -67.2091 -67.2091 -67.2091 -67.2091 -34.2707 -34.2707 -34.2707 -34.2707 -34.1922 -34.1922 -34.1921 -34.1921 -34.1626 -34.1626 -34.1625 -34.1625 -33.9912 -33.9912 -33.9911 -33.9911 -33.9737 -33.9737 -33.9736 -33.9736 -33.9145 -33.9145 -33.9136 -33.9136 -33.8908 -33.8908 -33.8907 -33.8907 -33.8851 -33.8851 -33.8844 -33.8844 -33.8608 -33.8608 -33.8608 -33.8608 -12.5957 -12.5957 -12.5689 -12.5689 -12.3694 -12.3694 -12.3454 -12.3454 -10.7049 -10.7049 -10.7045 -10.7045 -10.4603 -10.4603 -10.4601 -10.4601 -0.8169 -0.8169 -0.7782 -0.7782 -0.2724 -0.2724 -0.2174 -0.2174 1.5050 1.5050 1.5926 1.5926 1.9918 1.9918 2.0298 2.0298 2.2212 2.2212 2.2691 2.2691 2.4069 2.4069 2.5757 2.5757 3.6355 3.6355 3.7370 3.7370 3.9288 3.9288 3.9851 3.9851 4.0359 4.0359 4.1389 4.1389 4.3425 4.3425 4.3615 4.3615 4.3874 4.3874 4.4255 4.4255 4.6029 4.6029 4.6367 4.6367 11.6177 11.6177 11.7474 11.7474 13.0776 13.0776 13.4410 13.4410 13.9903 13.9903 14.2180 14.2180 14.7542 14.7542 15.0266 15.0266 15.4308 15.4308 15.9150 15.9150 15.9819 15.9819 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 0.3608-0.0506 ( 8405 PWs) bands (ev): -67.3188 -67.3188 -67.3188 -67.3188 -67.2392 -67.2392 -67.2392 -67.2392 -67.2095 -67.2095 -67.2095 -67.2095 -34.2689 -34.2689 -34.2689 -34.2689 -34.1902 -34.1902 -34.1896 -34.1896 -34.1606 -34.1606 -34.1600 -34.1600 -33.9879 -33.9879 -33.9876 -33.9876 -33.9742 -33.9742 -33.9740 -33.9740 -33.9103 -33.9103 -33.9094 -33.9094 -33.8919 -33.8919 -33.8917 -33.8917 -33.8810 -33.8810 -33.8801 -33.8801 -33.8620 -33.8620 -33.8618 -33.8618 -12.6723 -12.6723 -12.6455 -12.6455 -12.4040 -12.4040 -12.3801 -12.3801 -10.8112 -10.8112 -10.8098 -10.8098 -10.4995 -10.4995 -10.4985 -10.4985 -0.9184 -0.9184 -0.8823 -0.8823 -0.2487 -0.2487 -0.2120 -0.2120 1.8818 1.8818 1.9082 1.9082 2.2202 2.2202 2.4253 2.4253 2.5805 2.5805 2.6256 2.6256 2.7028 2.7028 2.8651 2.8651 3.5182 3.5182 3.5781 3.5781 3.8537 3.8537 3.9079 3.9079 3.9557 3.9557 4.0684 4.0684 4.1689 4.1689 4.2146 4.2146 4.4043 4.4043 4.4173 4.4173 4.5525 4.5525 4.6091 4.6091 11.3947 11.3947 11.4671 11.4671 13.2179 13.2179 13.2750 13.2750 14.3129 14.3129 14.4500 14.4500 15.3656 15.3656 15.6219 15.6219 15.7939 15.7939 16.0430 16.0430 16.2324 16.2324 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 0.5052-0.0506 ( 8414 PWs) bands (ev): -67.3178 -67.3178 -67.3178 -67.3178 -67.2382 -67.2382 -67.2382 -67.2382 -67.2085 -67.2085 -67.2085 -67.2085 -34.2729 -34.2729 -34.2728 -34.2728 -34.1952 -34.1952 -34.1944 -34.1944 -34.1656 -34.1656 -34.1647 -34.1647 -33.9927 -33.9927 -33.9926 -33.9926 -33.9770 -33.9770 -33.9768 -33.9768 -33.9177 -33.9177 -33.9171 -33.9171 -33.8926 -33.8926 -33.8922 -33.8922 -33.8885 -33.8885 -33.8878 -33.8878 -33.8626 -33.8626 -33.8622 -33.8622 -12.4814 -12.4814 -12.4549 -12.4549 -12.3303 -12.3303 -12.3060 -12.3060 -10.5500 -10.5500 -10.5498 -10.5498 -10.4073 -10.4073 -10.4071 -10.4071 -0.6367 -0.6367 -0.6060 -0.6060 -0.2767 -0.2767 -0.2277 -0.2277 1.3848 1.3848 1.5282 1.5282 1.8577 1.8577 1.9168 1.9168 2.0668 2.0668 2.1401 2.1401 2.2561 2.2561 2.4236 2.4236 3.4898 3.4898 3.5482 3.5482 3.5921 3.5921 3.6628 3.6628 3.7971 3.7971 3.8720 3.8720 3.9581 3.9581 4.0515 4.0515 4.2352 4.2352 4.2529 4.2529 4.4092 4.4092 4.4635 4.4635 12.2814 12.2814 12.4046 12.4046 13.4018 13.4018 13.7144 13.7144 14.1387 14.1387 14.4928 14.4928 15.0862 15.0862 15.2139 15.2139 15.4467 15.4467 15.7567 15.7567 16.2067 16.2067 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 6.3253 ev ! total energy = -1025.90556986 Ry Harris-Foulkes estimate = -1025.90556986 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -778.49376328 Ry hartree contribution = 419.59377569 Ry xc contribution = -169.41617908 Ry ewald contribution = -497.58940319 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Mg3xHO2x2.save init_run : 3.39s CPU 3.48s WALL ( 1 calls) electrons : 201.71s CPU 204.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 2.96s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 179.73s CPU 182.36s WALL ( 16 calls) sum_band : 21.34s CPU 21.53s WALL ( 16 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.11s WALL ( 17 calls) newd : 0.34s CPU 0.34s WALL ( 17 calls) mix_rho : 0.10s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.44s WALL ( 825 calls) cegterg : 175.47s CPU 177.93s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.67s WALL ( 400 calls) addusdens : 0.30s CPU 0.29s WALL ( 16 calls) Called by *egterg: h_psi : 93.75s CPU 95.07s WALL ( 1907 calls) s_psi : 5.50s CPU 5.50s WALL ( 1907 calls) g_psi : 0.28s CPU 0.26s WALL ( 1482 calls) cdiaghg : 52.18s CPU 52.83s WALL ( 1882 calls) cegterg:over : 9.28s CPU 9.25s WALL ( 1482 calls) cegterg:upda : 8.20s CPU 8.22s WALL ( 1482 calls) cegterg:last : 2.96s CPU 2.94s WALL ( 400 calls) cdiaghg:chol : 3.14s CPU 3.27s WALL ( 1882 calls) cdiaghg:inve : 2.55s CPU 2.50s WALL ( 1882 calls) cdiaghg:para : 4.29s CPU 4.57s WALL ( 3764 calls) Called by h_psi: h_psi:vloc : 79.72s CPU 80.94s WALL ( 1907 calls) h_psi:vnl : 13.69s CPU 13.75s WALL ( 1907 calls) add_vuspsi : 5.90s CPU 6.03s WALL ( 1907 calls) General routines calbec : 10.82s CPU 10.69s WALL ( 2307 calls) fft : 0.24s CPU 0.25s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 88.68s CPU 89.93s WALL ( 656468 calls) interpolate : 0.09s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 29.23s CPU 29.47s WALL ( 657111 calls) PWSCF : 3m30.18s CPU 3m34.72s WALL This run was terminated on: 18:58:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=