Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:39:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 404 119 35 13040 2102 333 Max 405 120 36 13041 2114 335 Sum 14563 4315 1273 469459 75945 12003 bravais-lattice index = 14 lattice parameter (alat) = 18.0790 a.u. unit-cell volume = 1693.5171 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 198.00 number of Kohn-Sham states= 238 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 18.079009 celldm(2)= 1.000000 celldm(3)= 0.330929 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 0.330929 ) 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 3.021794 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) C 4.00 12.01070 C( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3777243), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7554485), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.1331728), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.5108970), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3777243), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7554485), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.1331728), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.5108970), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3777243), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7554485), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.1331728), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.5108970), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3333333 0.1250000), wk = 0.1666667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667 k( 9) = ( 0.0000000 0.3333333 0.3750000), wk = 0.1666667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0833333 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 Dense grid: 469459 G-vectors FFT dimensions: ( 150, 150, 50) Smooth grid: 75945 G-vectors FFT dimensions: ( 80, 80, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.94 Mb ( 534, 238) NL pseudopotentials 2.66 Mb ( 267, 654) Each V/rho on FFT grid 0.69 Mb ( 45000) Each G-vector array 0.10 Mb ( 13041) G-vector shells 0.04 Mb ( 5389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.76 Mb ( 534, 952) Each subspace H/S matrix 0.86 Mb ( 238, 238) Each matrix 4.75 Mb ( 654, 2, 238) Arrays for rho mixing 5.49 Mb ( 45000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 197.98802, renormalised to 198.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 40.1 secs total energy = -1866.97734051 Ry Harris-Foulkes estimate = -1869.85758216 Ry estimated scf accuracy < 3.57118564 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 5.4 total cpu time spent up to now is 95.1 secs total energy = -1864.18723707 Ry Harris-Foulkes estimate = -1872.70301418 Ry estimated scf accuracy < 30.10973337 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 5.9 total cpu time spent up to now is 154.2 secs total energy = -1865.05234721 Ry Harris-Foulkes estimate = -1874.68594613 Ry estimated scf accuracy < 107.76919455 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 5.9 total cpu time spent up to now is 192.7 secs total energy = -1868.77574435 Ry Harris-Foulkes estimate = -1869.60358453 Ry estimated scf accuracy < 7.57255017 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 3.3 total cpu time spent up to now is 217.7 secs total energy = -1869.10743292 Ry Harris-Foulkes estimate = -1869.16652939 Ry estimated scf accuracy < 0.33315254 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 6.9 total cpu time spent up to now is 266.0 secs total energy = -1869.18988269 Ry Harris-Foulkes estimate = -1869.20230900 Ry estimated scf accuracy < 0.04397467 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 3.5 total cpu time spent up to now is 295.3 secs total energy = -1869.19071443 Ry Harris-Foulkes estimate = -1869.19550122 Ry estimated scf accuracy < 0.01550033 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-06, avg # of iterations = 6.1 total cpu time spent up to now is 334.2 secs total energy = -1869.19185293 Ry Harris-Foulkes estimate = -1869.19522890 Ry estimated scf accuracy < 0.01809608 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-06, avg # of iterations = 3.0 total cpu time spent up to now is 360.8 secs total energy = -1869.19276539 Ry Harris-Foulkes estimate = -1869.19346807 Ry estimated scf accuracy < 0.00737482 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.4 total cpu time spent up to now is 382.9 secs total energy = -1869.19275711 Ry Harris-Foulkes estimate = -1869.19301754 Ry estimated scf accuracy < 0.00180596 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 4.5 total cpu time spent up to now is 413.7 secs total energy = -1869.19304637 Ry Harris-Foulkes estimate = -1869.19308843 Ry estimated scf accuracy < 0.00040067 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.9 total cpu time spent up to now is 441.4 secs total energy = -1869.19307651 Ry Harris-Foulkes estimate = -1869.19308697 Ry estimated scf accuracy < 0.00011061 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-08, avg # of iterations = 4.1 total cpu time spent up to now is 469.9 secs total energy = -1869.19308698 Ry Harris-Foulkes estimate = -1869.19308786 Ry estimated scf accuracy < 0.00000862 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 4.3 total cpu time spent up to now is 505.7 secs total energy = -1869.19308775 Ry Harris-Foulkes estimate = -1869.19309086 Ry estimated scf accuracy < 0.00003625 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.5 total cpu time spent up to now is 532.3 secs total energy = -1869.19308868 Ry Harris-Foulkes estimate = -1869.19308944 Ry estimated scf accuracy < 0.00000638 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.8 total cpu time spent up to now is 554.9 secs total energy = -1869.19308889 Ry Harris-Foulkes estimate = -1869.19308899 Ry estimated scf accuracy < 0.00000064 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 5.0 total cpu time spent up to now is 590.3 secs total energy = -1869.19308907 Ry Harris-Foulkes estimate = -1869.19308910 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 3.3 total cpu time spent up to now is 615.6 secs total energy = -1869.19308908 Ry Harris-Foulkes estimate = -1869.19308909 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 3.9 total cpu time spent up to now is 644.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9433 PWs) bands (ev): -48.4955 -48.4955 -48.4818 -48.4818 -48.4818 -48.4818 -48.4440 -48.4440 -48.4429 -48.4429 -48.4429 -48.4429 -48.4147 -48.4147 -48.4055 -48.4055 -48.4055 -48.4055 -48.3984 -48.3984 -48.3984 -48.3984 -48.3968 -48.3968 -22.9427 -22.9427 -22.9370 -22.9370 -22.9221 -22.9221 -22.9008 -22.9008 -22.8972 -22.8972 -22.8890 -22.8890 -22.8402 -22.8402 -22.8350 -22.8350 -22.8217 -22.8217 -22.7908 -22.7908 -22.7887 -22.7887 -22.7313 -22.7313 -22.1708 -22.1708 -22.1574 -22.1574 -22.1481 -22.1481 -22.1281 -22.1281 -22.0941 -22.0941 -22.0869 -22.0869 -22.0748 -22.0748 -22.0705 -22.0705 -22.0554 -22.0554 -22.0474 -22.0474 -22.0384 -22.0384 -22.0266 -22.0266 -22.0023 -22.0023 -21.9940 -21.9940 -21.9924 -21.9924 -21.9825 -21.9825 -21.9452 -21.9452 -21.9425 -21.9425 -21.9345 -21.9345 -21.9285 -21.9285 -21.9186 -21.9186 -21.8967 -21.8967 -21.8876 -21.8876 -21.8600 -21.8600 2.3798 2.3798 3.7334 3.7334 3.8261 3.8261 3.9102 3.9102 3.9127 3.9127 4.4373 4.4373 4.4386 4.4386 5.0372 5.0372 5.3683 5.3683 9.3070 9.3070 9.3093 9.3093 10.0043 10.0043 10.0049 10.0049 10.3222 10.3222 10.3226 10.3226 10.4907 10.4907 10.9357 10.9357 11.4145 11.4145 11.4196 11.4196 11.6888 11.6888 12.0088 12.0088 12.0089 12.0089 12.0532 12.0532 12.1534 12.1534 12.1597 12.1597 12.2934 12.2934 12.5584 12.5584 12.5588 12.5588 13.0255 13.0255 13.1291 13.1291 13.1823 13.1823 13.7281 13.7281 13.7293 13.7293 13.7894 13.7894 13.7933 13.7933 14.0552 14.0552 14.0633 14.0633 14.2447 14.2447 14.4740 14.4740 14.4773 14.4773 14.5591 14.5591 14.6108 14.6108 15.0748 15.0748 15.0775 15.0775 15.0944 15.0944 15.0978 15.0978 15.2389 15.2389 15.2922 15.2922 15.5581 15.5581 15.5700 15.5700 15.9220 15.9220 16.0322 16.0322 16.0338 16.0338 16.1727 16.1727 16.2008 16.2008 16.2522 16.2522 16.3472 16.3472 16.3665 16.3665 16.3940 16.3940 16.6570 16.6570 16.7244 16.7244 16.7245 16.7245 16.9066 16.9066 16.9465 16.9465 17.0485 17.0485 17.0717 17.0717 17.1220 17.1220 17.1276 17.1276 17.2053 17.2053 17.2288 17.2288 17.3998 17.3998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0656 0.0656 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3777 ( 9529 PWs) bands (ev): -48.4920 -48.4920 -48.4796 -48.4796 -48.4796 -48.4796 -48.4428 -48.4428 -48.4412 -48.4412 -48.4412 -48.4412 -48.4135 -48.4135 -48.4047 -48.4047 -48.4047 -48.4047 -48.3984 -48.3984 -48.3983 -48.3983 -48.3978 -48.3978 -22.9423 -22.9423 -22.9344 -22.9344 -22.9246 -22.9231 -22.9011 -22.9011 -22.8991 -22.8982 -22.8913 -22.8913 -22.8470 -22.8431 -22.8399 -22.8399 -22.8279 -22.8279 -22.8002 -22.8002 -22.7982 -22.7979 -22.7430 -22.7430 -22.1754 -22.1754 -22.1600 -22.1538 -22.1489 -22.1489 -22.1328 -22.1328 -22.0986 -22.0975 -22.0975 -22.0915 -22.0915 -22.0882 -22.0704 -22.0640 -22.0640 -22.0499 -22.0499 -22.0470 -22.0400 -22.0400 -22.0303 -22.0272 -22.0112 -22.0110 -22.0110 -22.0021 -22.0021 -21.9812 -21.9779 -21.9779 -21.9579 -21.9504 -21.9504 -21.9504 -21.9406 -21.9347 -21.9347 -21.9230 -21.9230 -21.9142 -21.9024 -21.9024 -21.8986 -21.8986 -21.8687 -21.8670 2.5943 2.5943 3.8885 3.8885 3.9695 3.9695 4.0631 4.0636 4.0659 4.0659 4.5410 4.5410 4.5419 4.5424 5.0898 5.0898 5.4184 5.4184 9.4400 9.4400 9.4409 9.4413 10.1603 10.1613 10.1613 10.1665 10.4720 10.4729 10.4729 10.4758 10.5849 10.5849 10.9377 10.9377 11.3185 11.3295 11.3295 11.3308 11.6641 11.6641 11.8994 11.9057 11.9057 11.9143 12.0660 12.0660 12.1837 12.1837 12.1908 12.1912 12.2459 12.2459 12.4425 12.4425 12.4427 12.4460 12.4680 12.4680 12.5644 12.5644 12.6696 12.6696 13.1678 13.1678 13.1700 13.1702 13.5278 13.5278 13.8263 13.8263 13.8374 13.8408 13.9645 13.9655 13.9722 13.9722 14.5173 14.5237 14.5237 14.5256 14.8139 14.8139 14.8510 14.8510 14.9279 14.9328 14.9328 14.9378 15.0420 15.0420 15.0903 15.0903 15.0940 15.0991 15.1913 15.1913 15.6828 15.6836 15.6876 15.6876 15.7698 15.7756 15.7769 15.7769 16.2136 16.2136 16.2314 16.2458 16.2458 16.2486 16.2762 16.2762 16.4149 16.4149 16.5365 16.5391 16.5433 16.5433 16.5853 16.5894 16.5894 16.5940 16.8075 16.8075 16.9269 16.9269 17.0856 17.0856 17.0946 17.1003 17.1883 17.1883 17.1992 17.1997 17.1997 17.2161 17.2439 17.2439 17.2669 17.2728 17.4433 17.4433 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.7554 ( 9511 PWs) bands (ev): -48.4830 -48.4830 -48.4741 -48.4741 -48.4741 -48.4741 -48.4398 -48.4398 -48.4370 -48.4370 -48.4370 -48.4370 -48.4105 -48.4105 -48.4027 -48.4027 -48.4027 -48.4027 -48.4009 -48.4009 -48.3983 -48.3983 -48.3983 -48.3983 -22.9415 -22.9415 -22.9317 -22.9292 -22.9292 -22.9276 -22.9027 -22.9012 -22.9012 -22.8993 -22.8950 -22.8950 -22.8606 -22.8544 -22.8530 -22.8530 -22.8439 -22.8439 -22.8251 -22.8251 -22.8233 -22.8219 -22.7748 -22.7748 -22.1826 -22.1826 -22.1587 -22.1572 -22.1572 -22.1517 -22.1366 -22.1366 -22.1195 -22.1195 -22.1185 -22.1063 -22.0885 -22.0885 -22.0812 -22.0812 -22.0752 -22.0640 -22.0640 -22.0466 -22.0466 -22.0429 -22.0377 -22.0338 -22.0240 -22.0169 -22.0169 -22.0127 -22.0127 -21.9991 -21.9858 -21.9750 -21.9750 -21.9671 -21.9671 -21.9556 -21.9488 -21.9488 -21.9390 -21.9329 -21.9329 -21.9192 -21.9192 -21.9104 -21.9074 -21.9074 -21.8896 -21.8862 3.2047 3.2047 4.3091 4.3091 4.3478 4.3478 4.4778 4.4795 4.4812 4.4812 4.7967 4.7967 4.7969 4.7986 5.1828 5.1828 5.5617 5.5617 9.6899 9.6907 9.6907 9.6908 10.5260 10.5260 10.5320 10.5381 10.6398 10.6398 10.7447 10.7447 10.7612 10.7612 10.7624 10.7716 11.0503 11.0503 11.1935 11.1985 11.1992 11.1992 11.4440 11.4440 11.5170 11.5187 11.5187 11.5187 11.7350 11.7350 11.8361 11.8361 12.1404 12.1404 12.2677 12.2677 12.2747 12.2783 12.3311 12.3311 12.3478 12.3498 12.3524 12.3524 12.4705 12.4714 12.4714 12.4823 12.5626 12.5626 13.4892 13.4892 13.4934 13.4964 13.9600 13.9646 13.9646 13.9677 14.2268 14.2268 14.3589 14.3657 14.3657 14.3692 14.6375 14.6403 14.6403 14.6523 14.7817 14.7817 14.9852 14.9852 14.9912 15.0141 15.2463 15.2463 15.5657 15.5657 15.5671 15.5925 15.6035 15.6035 15.9946 15.9946 15.9947 16.0044 16.1305 16.1340 16.1340 16.1391 16.2348 16.2348 16.5768 16.5768 16.6311 16.6382 16.6416 16.6416 16.7239 16.7239 16.8216 16.8246 16.8246 16.8247 16.8334 16.8334 17.1130 17.1130 17.1176 17.1260 17.3086 17.3086 17.3128 17.3128 17.3190 17.3194 17.3998 17.3998 17.4033 17.4233 17.4822 17.4822 17.5995 17.5995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5273 0.5273 0.5253 0.3507 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1332 ( 9529 PWs) bands (ev): -48.4729 -48.4729 -48.4685 -48.4685 -48.4685 -48.4685 -48.4367 -48.4367 -48.4325 -48.4325 -48.4325 -48.4325 -48.4075 -48.4075 -48.4052 -48.4052 -48.4007 -48.4007 -48.4007 -48.4007 -48.3987 -48.3987 -48.3987 -48.3987 -22.9410 -22.9410 -22.9397 -22.9358 -22.9276 -22.9276 -22.9014 -22.8994 -22.8994 -22.8972 -22.8888 -22.8888 -22.8738 -22.8677 -22.8677 -22.8676 -22.8614 -22.8614 -22.8548 -22.8548 -22.8546 -22.8510 -22.8164 -22.8164 -22.1855 -22.1855 -22.1676 -22.1676 -22.1531 -22.1494 -22.1340 -22.1340 -22.1303 -22.1279 -22.1279 -22.1232 -22.1041 -22.1041 -22.0912 -22.0912 -22.0840 -22.0840 -22.0805 -22.0582 -22.0582 -22.0577 -22.0527 -22.0491 -22.0235 -22.0235 -22.0190 -22.0122 -22.0069 -22.0069 -22.0023 -22.0023 -21.9862 -21.9717 -21.9717 -21.9711 -21.9639 -21.9639 -21.9400 -21.9400 -21.9262 -21.9247 -21.9239 -21.9239 -21.9179 -21.9159 -21.9159 -21.8978 4.0897 4.0897 4.8033 4.8033 4.8314 4.8314 4.9615 4.9659 4.9659 4.9665 5.0903 5.0927 5.0927 5.0955 5.1941 5.1941 5.6611 5.6611 9.7392 9.7392 9.8038 9.8055 9.8055 9.8093 9.8346 9.8346 10.0529 10.0529 10.0573 10.0632 10.2479 10.2479 11.0997 11.0997 11.1064 11.1079 11.1325 11.1325 11.3235 11.3235 11.3335 11.3360 11.4699 11.4699 11.7110 11.7125 11.7170 11.7170 11.7617 11.7617 11.9831 11.9831 12.0080 12.0080 12.1264 12.1269 12.1269 12.1426 12.2783 12.2783 12.2786 12.2798 12.4788 12.4806 12.4813 12.4813 12.5070 12.5070 13.0597 13.0597 13.0612 13.0751 13.7964 13.7964 13.8415 13.8448 13.8459 13.8459 14.1164 14.1174 14.1174 14.1220 14.4540 14.4545 14.4545 14.4638 14.5387 14.5387 14.8160 14.8160 14.8283 14.8487 15.0545 15.0545 15.3733 15.3958 15.4082 15.4082 16.1179 16.1229 16.1229 16.1336 16.1855 16.1855 16.3822 16.3822 16.6052 16.6124 16.6124 16.6187 16.7712 16.7712 16.8813 16.8877 16.8935 16.8935 17.0935 17.0935 17.1623 17.1630 17.1646 17.1646 17.1929 17.1929 17.2676 17.2676 17.2768 17.2768 17.2826 17.2937 17.3055 17.3055 17.3088 17.3142 17.4658 17.4771 17.4771 17.4890 17.6845 17.6845 17.8507 17.8521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.5109 ( 9434 PWs) bands (ev): -48.4682 -48.4682 -48.4661 -48.4661 -48.4661 -48.4661 -48.4354 -48.4354 -48.4306 -48.4306 -48.4306 -48.4306 -48.4074 -48.4074 -48.4062 -48.4062 -48.3999 -48.3999 -48.3999 -48.3999 -48.3988 -48.3988 -48.3988 -48.3988 -22.9418 -22.9418 -22.9409 -22.9409 -22.9290 -22.9290 -22.8942 -22.8942 -22.8940 -22.8940 -22.8811 -22.8811 -22.8765 -22.8765 -22.8740 -22.8740 -22.8701 -22.8701 -22.8685 -22.8685 -22.8647 -22.8647 -22.8464 -22.8464 -22.1853 -22.1853 -22.1717 -22.1717 -22.1488 -22.1488 -22.1317 -22.1317 -22.1304 -22.1304 -22.1231 -22.1231 -22.1172 -22.1172 -22.1022 -22.1022 -22.0813 -22.0813 -22.0757 -22.0757 -22.0659 -22.0659 -22.0613 -22.0613 -22.0387 -22.0387 -22.0167 -22.0167 -22.0095 -22.0095 -22.0028 -22.0028 -21.9714 -21.9714 -21.9687 -21.9687 -21.9593 -21.9593 -21.9540 -21.9540 -21.9424 -21.9424 -21.9251 -21.9251 -21.9203 -21.9203 -21.9061 -21.9061 4.8002 4.8002 5.0443 5.0443 5.0945 5.0945 5.0992 5.0992 5.1194 5.1194 5.1202 5.1202 5.3163 5.3163 5.3178 5.3178 5.4901 5.4901 9.4160 9.4160 9.4534 9.4534 9.5420 9.5420 9.6108 9.6108 9.6179 9.6179 9.8483 9.8483 9.8497 9.8497 11.1334 11.1334 11.1826 11.1826 11.1882 11.1882 11.2258 11.2258 11.5485 11.5485 11.5653 11.5653 11.8350 11.8350 11.8702 11.8702 12.0237 12.0237 12.0239 12.0239 12.0661 12.0661 12.0715 12.0715 12.2177 12.2177 12.2218 12.2218 12.2229 12.2229 12.4187 12.4187 12.6613 12.6613 12.6643 12.6643 12.6988 12.6988 12.7036 12.7036 13.6423 13.6423 13.8082 13.8082 13.8092 13.8092 13.8943 13.8943 13.8944 13.8944 14.4300 14.4300 14.4581 14.4581 14.4644 14.4644 14.8066 14.8066 14.8358 14.8358 14.9007 14.9007 15.2458 15.2458 15.2733 15.2733 16.2389 16.2389 16.2442 16.2442 16.4825 16.4825 16.5028 16.5028 16.9449 16.9449 17.0031 17.0031 17.0047 17.0047 17.0602 17.0602 17.0622 17.0622 17.1908 17.1908 17.2053 17.2053 17.2081 17.2081 17.2636 17.2636 17.2880 17.2880 17.2952 17.2952 17.3967 17.3967 17.4043 17.4043 17.4195 17.4195 17.5056 17.5057 17.5088 17.5088 17.6417 17.6417 17.6489 17.6489 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9526 PWs) bands (ev): -48.4924 -48.4924 -48.4851 -48.4851 -48.4828 -48.4828 -48.4462 -48.4462 -48.4419 -48.4419 -48.4406 -48.4406 -48.4123 -48.4123 -48.4075 -48.4075 -48.4062 -48.4062 -48.3981 -48.3981 -48.3981 -48.3981 -48.3974 -48.3974 -22.9385 -22.9380 -22.9336 -22.9334 -22.9190 -22.9178 -22.9083 -22.9064 -22.9035 -22.8986 -22.8883 -22.8862 -22.8503 -22.8497 -22.8418 -22.8415 -22.8253 -22.8245 -22.7843 -22.7830 -22.7702 -22.7693 -22.7410 -22.7409 -22.1657 -22.1648 -22.1572 -22.1551 -22.1428 -22.1416 -22.1267 -22.1262 -22.1088 -22.1069 -22.0923 -22.0919 -22.0811 -22.0785 -22.0691 -22.0674 -22.0630 -22.0622 -22.0515 -22.0514 -22.0481 -22.0430 -22.0358 -22.0348 -21.9979 -21.9958 -21.9806 -21.9772 -21.9732 -21.9722 -21.9686 -21.9646 -21.9517 -21.9488 -21.9468 -21.9442 -21.9389 -21.9373 -21.9321 -21.9281 -21.9115 -21.9093 -21.9017 -21.8957 -21.8935 -21.8882 -21.8712 -21.8710 2.5747 2.5747 3.1882 3.1882 3.5451 3.5452 3.8804 3.8806 4.3574 4.3578 4.6607 4.6607 4.7239 4.7241 4.9331 4.9332 5.2654 5.2655 9.1508 9.1514 9.3052 9.3054 9.5510 9.5515 9.8569 9.8576 10.1905 10.1907 10.6412 10.6426 10.9657 10.9658 11.1770 11.1791 11.4671 11.4769 11.5639 11.5671 11.7398 11.7399 11.8445 11.8506 11.9607 11.9609 11.9900 11.9910 12.0104 12.0110 12.1196 12.1202 12.2366 12.2409 12.4220 12.4247 12.7561 12.7568 13.0043 13.0043 13.0768 13.0768 13.3165 13.3174 13.5174 13.5237 13.6123 13.6177 13.7240 13.7240 14.0193 14.0215 14.0473 14.0478 14.1058 14.1085 14.4391 14.4437 14.4701 14.4716 14.5644 14.5671 14.6813 14.6822 14.7396 14.7398 14.8785 14.8814 14.9932 15.0008 15.0596 15.0613 15.0929 15.0976 15.1628 15.1634 15.3975 15.4043 15.5354 15.5386 15.5939 15.5941 15.8216 15.8230 15.9458 15.9462 16.0790 16.0798 16.1004 16.1048 16.1560 16.1562 16.1772 16.1843 16.2367 16.2436 16.3385 16.3479 16.4509 16.4579 16.5956 16.6002 16.7026 16.7071 16.7226 16.7285 16.9100 16.9114 17.0128 17.0179 17.0211 17.0244 17.0640 17.0696 17.1470 17.1518 17.1775 17.1819 17.2091 17.2110 17.2169 17.2202 17.3821 17.3849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9756 0.9749 0.0022 0.0021 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3777 ( 9530 PWs) bands (ev): -48.4891 -48.4891 -48.4825 -48.4825 -48.4805 -48.4805 -48.4447 -48.4447 -48.4404 -48.4404 -48.4392 -48.4392 -48.4113 -48.4113 -48.4066 -48.4066 -48.4052 -48.4052 -48.3983 -48.3983 -48.3981 -48.3981 -48.3981 -48.3981 -22.9385 -22.9382 -22.9334 -22.9322 -22.9207 -22.9194 -22.9082 -22.9070 -22.9032 -22.8998 -22.8909 -22.8880 -22.8537 -22.8528 -22.8461 -22.8457 -22.8318 -22.8302 -22.7943 -22.7926 -22.7806 -22.7797 -22.7525 -22.7522 -22.1700 -22.1686 -22.1605 -22.1550 -22.1473 -22.1450 -22.1295 -22.1256 -22.1123 -22.1037 -22.1025 -22.1000 -22.0925 -22.0890 -22.0781 -22.0761 -22.0626 -22.0575 -22.0535 -22.0469 -22.0448 -22.0424 -22.0336 -22.0268 -22.0079 -22.0005 -21.9920 -21.9899 -21.9819 -21.9785 -21.9744 -21.9727 -21.9643 -21.9580 -21.9503 -21.9481 -21.9403 -21.9367 -21.9323 -21.9290 -21.9215 -21.9208 -21.9037 -21.9023 -21.8948 -21.8906 -21.8777 -21.8749 2.7817 2.7818 3.3714 3.3715 3.7119 3.7123 4.0273 4.0284 4.4714 4.4718 4.7501 4.7505 4.8053 4.8070 5.0046 5.0048 5.3178 5.3179 9.3404 9.3413 9.4717 9.4724 9.7411 9.7420 10.0223 10.0242 10.3035 10.3043 10.5814 10.5828 11.0247 11.0274 11.2238 11.2274 11.4309 11.4379 11.5490 11.5511 11.6792 11.6816 11.7761 11.7803 11.8875 11.8880 11.9830 11.9841 12.0303 12.0337 12.1104 12.1117 12.1776 12.1825 12.3146 12.3166 12.5167 12.5181 12.5328 12.5341 12.6463 12.6494 12.6776 12.6793 13.0579 13.0609 13.0936 13.0953 13.5929 13.5971 13.7725 13.7770 13.8546 13.8613 14.1699 14.1730 14.2735 14.2785 14.4265 14.4311 14.5127 14.5162 14.7366 14.7408 14.8687 14.8769 14.9043 14.9060 14.9239 14.9263 14.9378 14.9436 15.0739 15.0748 15.1993 15.2061 15.2473 15.2495 15.5456 15.5505 15.6665 15.6834 15.7530 15.7671 15.8797 15.8851 15.9547 15.9683 16.1056 16.1086 16.1578 16.1625 16.2845 16.2947 16.3215 16.3304 16.4469 16.4545 16.5024 16.5081 16.5695 16.5711 16.7230 16.7243 16.8245 16.8294 16.9391 16.9431 17.0438 17.0458 17.1288 17.1339 17.2372 17.2412 17.2702 17.2746 17.2852 17.2917 17.3330 17.3382 17.3956 17.3972 17.4992 17.5083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9542 0.8848 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7554 ( 9518 PWs) bands (ev): -48.4808 -48.4808 -48.4762 -48.4762 -48.4749 -48.4749 -48.4409 -48.4409 -48.4365 -48.4365 -48.4357 -48.4357 -48.4090 -48.4090 -48.4049 -48.4049 -48.4028 -48.4028 -48.3998 -48.3998 -48.3987 -48.3987 -48.3984 -48.3984 -22.9397 -22.9390 -22.9346 -22.9319 -22.9244 -22.9238 -22.9064 -22.9054 -22.9020 -22.9014 -22.8951 -22.8923 -22.8628 -22.8614 -22.8572 -22.8569 -22.8481 -22.8456 -22.8207 -22.8182 -22.8081 -22.8074 -22.7835 -22.7829 -22.1766 -22.1760 -22.1631 -22.1610 -22.1556 -22.1547 -22.1324 -22.1277 -22.1240 -22.1204 -22.1158 -22.1136 -22.1034 -22.0964 -22.0881 -22.0805 -22.0661 -22.0643 -22.0605 -22.0531 -22.0488 -22.0413 -22.0345 -22.0308 -22.0216 -22.0147 -22.0079 -22.0025 -21.9995 -21.9962 -21.9864 -21.9824 -21.9800 -21.9756 -21.9710 -21.9625 -21.9479 -21.9451 -21.9438 -21.9394 -21.9339 -21.9266 -21.9128 -21.9089 -21.9029 -21.8996 -21.8905 -21.8869 3.3690 3.3692 3.8794 3.8795 4.1678 4.1687 4.4205 4.4228 4.7621 4.7627 4.9647 4.9657 5.0050 5.0083 5.1351 5.1354 5.4850 5.4851 9.7950 9.7959 9.8371 9.8386 10.2180 10.2218 10.3188 10.3208 10.4195 10.4259 10.5292 10.5330 10.7369 10.7385 10.9553 10.9588 11.1254 11.1264 11.2982 11.3009 11.4219 11.4273 11.5542 11.5553 11.6221 11.6233 11.6882 11.6965 11.7495 11.7581 11.9076 11.9125 11.9973 12.0012 12.0819 12.0856 12.1410 12.1500 12.2443 12.2496 12.3007 12.3062 12.3687 12.3720 12.4631 12.4665 12.5048 12.5072 12.6177 12.6192 13.5560 13.5570 13.6239 13.6249 14.0253 14.0275 14.0542 14.0571 14.2196 14.2203 14.3937 14.3983 14.4619 14.4677 14.5476 14.5492 14.6227 14.6269 14.6959 14.6968 14.7505 14.7573 15.0224 15.0313 15.2720 15.2810 15.3801 15.3982 15.5977 15.6143 15.7202 15.7308 15.8004 15.8029 15.9786 15.9812 16.0581 16.0629 16.1701 16.1748 16.4440 16.4498 16.5238 16.5362 16.6227 16.6297 16.6492 16.6563 16.7643 16.7687 16.7731 16.7783 16.8552 16.8560 16.9137 16.9164 17.1279 17.1312 17.2400 17.2406 17.2472 17.2537 17.2683 17.2771 17.3083 17.3100 17.3835 17.3889 17.4815 17.4875 17.5697 17.5756 17.6139 17.6238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7834 0.7483 0.0103 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 1.1332 ( 9480 PWs) bands (ev): -48.4718 -48.4718 -48.4694 -48.4694 -48.4689 -48.4689 -48.4370 -48.4370 -48.4324 -48.4324 -48.4321 -48.4321 -48.4071 -48.4071 -48.4057 -48.4057 -48.4003 -48.4003 -48.4001 -48.4001 -48.3991 -48.3991 -48.3989 -48.3989 -22.9435 -22.9412 -22.9375 -22.9362 -22.9290 -22.9272 -22.8999 -22.8990 -22.8976 -22.8966 -22.8925 -22.8910 -22.8735 -22.8710 -22.8696 -22.8687 -22.8659 -22.8630 -22.8527 -22.8497 -22.8422 -22.8417 -22.8235 -22.8226 -22.1811 -22.1804 -22.1688 -22.1657 -22.1607 -22.1580 -22.1343 -22.1318 -22.1285 -22.1249 -22.1232 -22.1222 -22.1096 -22.1060 -22.0959 -22.0921 -22.0834 -22.0811 -22.0750 -22.0688 -22.0616 -22.0558 -22.0495 -22.0470 -22.0295 -22.0265 -22.0121 -22.0088 -22.0027 -21.9991 -21.9979 -21.9951 -21.9893 -21.9794 -21.9763 -21.9720 -21.9621 -21.9604 -21.9506 -21.9489 -21.9324 -21.9261 -21.9239 -21.9222 -21.9177 -21.9101 -21.9066 -21.8975 4.2128 4.2131 4.5568 4.5569 4.7411 4.7421 4.8987 4.9016 5.0572 5.0580 5.1554 5.1579 5.2079 5.2123 5.2243 5.2253 5.6334 5.6336 9.5368 9.5379 9.6677 9.6681 9.7274 9.7286 10.0062 10.0080 10.2795 10.2809 10.3549 10.3567 10.5236 10.5256 10.7736 10.7779 10.9269 10.9306 11.0280 11.0323 11.1310 11.1335 11.3258 11.3293 11.6166 11.6198 11.6832 11.6858 11.7700 11.7735 11.9238 11.9318 11.9553 11.9579 11.9909 11.9956 12.1001 12.1021 12.1221 12.1304 12.2149 12.2197 12.2422 12.2466 12.3614 12.3645 12.4119 12.4168 12.6630 12.6642 13.1290 13.1321 13.1378 13.1481 13.6939 13.6949 13.7959 13.7979 13.9641 13.9653 14.1707 14.1748 14.2006 14.2050 14.3369 14.3408 14.4334 14.4377 14.5205 14.5229 14.6190 14.6258 14.9054 14.9239 14.9621 14.9832 15.2137 15.2244 15.7400 15.7474 16.0179 16.0220 16.1413 16.1465 16.3814 16.3872 16.4769 16.4913 16.5880 16.5933 16.6438 16.6521 16.7662 16.7701 16.9022 16.9151 16.9983 17.0031 17.0184 17.0227 17.0790 17.0865 17.1239 17.1284 17.1642 17.1697 17.1885 17.1906 17.2171 17.2207 17.2637 17.2712 17.3246 17.3266 17.3933 17.3998 17.4528 17.4593 17.5438 17.5514 17.5935 17.5981 17.7653 17.7741 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1674 0.1295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.5109 ( 9482 PWs) bands (ev): -48.4682 -48.4682 -48.4662 -48.4662 -48.4661 -48.4661 -48.4354 -48.4354 -48.4306 -48.4306 -48.4306 -48.4305 -48.4072 -48.4072 -48.4065 -48.4065 -48.3999 -48.3999 -48.3997 -48.3997 -48.3990 -48.3990 -48.3988 -48.3988 -22.9447 -22.9446 -22.9388 -22.9387 -22.9298 -22.9297 -22.8931 -22.8927 -22.8909 -22.8900 -22.8841 -22.8835 -22.8751 -22.8751 -22.8733 -22.8730 -22.8717 -22.8712 -22.8694 -22.8683 -22.8621 -22.8618 -22.8505 -22.8504 -22.1826 -22.1817 -22.1712 -22.1677 -22.1606 -22.1576 -22.1319 -22.1302 -22.1257 -22.1227 -22.1221 -22.1216 -22.1170 -22.1157 -22.0996 -22.0987 -22.0911 -22.0896 -22.0790 -22.0767 -22.0732 -22.0674 -22.0646 -22.0623 -22.0337 -22.0293 -22.0202 -22.0120 -22.0043 -22.0026 -21.9953 -21.9918 -21.9780 -21.9779 -21.9733 -21.9700 -21.9616 -21.9588 -21.9563 -21.9551 -21.9441 -21.9438 -21.9280 -21.9213 -21.9194 -21.9133 -21.9097 -21.9083 4.8704 4.8705 5.0219 5.0227 5.0645 5.0648 5.0699 5.0709 5.1051 5.1054 5.1143 5.1146 5.3257 5.3264 5.3362 5.3369 5.4919 5.4919 9.1328 9.1336 9.1730 9.1739 9.2054 9.2055 9.9957 9.9958 10.0255 10.0256 10.1338 10.1340 10.3637 10.3647 10.8755 10.8756 10.8900 10.8932 11.0897 11.0940 11.1778 11.1813 11.4219 11.4235 11.7798 11.7805 11.7934 11.7937 11.9421 11.9430 11.9451 11.9483 12.0019 12.0049 12.0226 12.0242 12.0286 12.0293 12.1836 12.1839 12.2230 12.2288 12.3007 12.3055 12.3252 12.3268 12.6152 12.6168 12.6971 12.7038 12.7070 12.7133 12.7224 12.7235 13.5666 13.5668 13.7194 13.7202 13.9352 13.9358 13.9628 13.9652 14.0475 14.0509 14.2726 14.2745 14.4076 14.4095 14.4731 14.4732 14.5740 14.5754 14.8508 14.8510 14.8859 14.8861 15.1513 15.1532 15.8814 15.8853 15.9574 15.9587 16.3502 16.3532 16.5578 16.5632 16.7508 16.7521 16.8533 16.8542 16.8622 16.8659 16.9744 16.9761 16.9796 16.9834 17.0180 17.0198 17.1162 17.1174 17.1243 17.1266 17.1897 17.1944 17.3058 17.3088 17.3570 17.3628 17.3876 17.3882 17.3963 17.4008 17.4290 17.4322 17.4533 17.4576 17.5167 17.5190 17.5350 17.5358 17.5607 17.5607 17.6027 17.6041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9447 0.9394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 9588 PWs) bands (ev): -48.4882 -48.4882 -48.4882 -48.4882 -48.4844 -48.4844 -48.4462 -48.4462 -48.4410 -48.4410 -48.4410 -48.4410 -48.4095 -48.4095 -48.4095 -48.4095 -48.4070 -48.4070 -48.3982 -48.3982 -48.3977 -48.3977 -48.3977 -48.3977 -22.9343 -22.9343 -22.9310 -22.9310 -22.9199 -22.9199 -22.9079 -22.9079 -22.9063 -22.9063 -22.8842 -22.8842 -22.8548 -22.8548 -22.8368 -22.8368 -22.8357 -22.8357 -22.7744 -22.7744 -22.7562 -22.7562 -22.7551 -22.7551 -22.1590 -22.1590 -22.1566 -22.1566 -22.1438 -22.1438 -22.1221 -22.1221 -22.1085 -22.1085 -22.1063 -22.1063 -22.0766 -22.0766 -22.0700 -22.0700 -22.0546 -22.0546 -22.0519 -22.0519 -22.0503 -22.0503 -22.0487 -22.0487 -21.9925 -21.9925 -21.9698 -21.9698 -21.9677 -21.9677 -21.9599 -21.9599 -21.9543 -21.9543 -21.9405 -21.9405 -21.9319 -21.9319 -21.9283 -21.9283 -21.9264 -21.9264 -21.8951 -21.8951 -21.8861 -21.8861 -21.8820 -21.8820 2.8037 2.8037 3.0944 3.0944 3.0946 3.0946 4.2800 4.2800 4.2838 4.2838 4.6783 4.6783 4.8372 4.8372 4.8412 4.8412 5.2615 5.2615 9.2067 9.2067 9.2078 9.2078 9.3016 9.3016 10.0451 10.0451 10.2543 10.2543 10.2597 10.2597 11.4450 11.4450 11.4481 11.4481 11.4570 11.4570 11.7065 11.7065 11.7153 11.7153 11.7765 11.7765 11.7974 11.7974 11.9537 11.9537 11.9539 11.9539 12.1524 12.1524 12.1812 12.1812 12.1829 12.1829 12.9272 12.9272 13.0147 13.0147 13.0148 13.0148 13.4452 13.4452 13.4532 13.4532 13.5089 13.5089 13.7750 13.7750 13.9631 13.9631 13.9703 13.9703 14.3272 14.3272 14.3281 14.3281 14.5973 14.5973 14.5977 14.5977 14.6296 14.6296 14.9391 14.9391 14.9430 14.9430 14.9435 14.9435 14.9834 14.9834 14.9943 14.9943 15.2442 15.2442 15.2476 15.2476 15.4946 15.4946 15.8925 15.8925 15.8927 15.8927 15.9443 15.9443 15.9512 15.9512 15.9579 15.9579 16.0744 16.0744 16.0968 16.0968 16.2091 16.2091 16.2213 16.2213 16.5411 16.5411 16.5449 16.5449 16.8120 16.8120 16.8140 16.8140 16.9006 16.9006 16.9833 16.9833 16.9906 16.9906 17.0805 17.0805 17.1709 17.1709 17.1811 17.1811 17.1963 17.1963 17.2961 17.2961 17.2994 17.2994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.9782 0.9782 0.9643 0.9643 0.9431 0.9431 0.0031 0.0031 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3777 ( 9543 PWs) bands (ev): -48.4853 -48.4853 -48.4853 -48.4853 -48.4821 -48.4821 -48.4447 -48.4447 -48.4395 -48.4395 -48.4395 -48.4395 -48.4086 -48.4086 -48.4086 -48.4086 -48.4058 -48.4058 -48.3983 -48.3983 -48.3981 -48.3981 -48.3981 -48.3981 -22.9356 -22.9329 -22.9326 -22.9326 -22.9204 -22.9204 -22.9078 -22.9078 -22.9072 -22.9055 -22.8867 -22.8867 -22.8574 -22.8574 -22.8420 -22.8410 -22.8409 -22.8409 -22.7849 -22.7849 -22.7669 -22.7669 -22.7669 -22.7654 -22.1627 -22.1627 -22.1601 -22.1601 -22.1493 -22.1463 -22.1212 -22.1212 -22.1173 -22.1116 -22.1055 -22.1055 -22.0913 -22.0866 -22.0866 -22.0711 -22.0675 -22.0675 -22.0510 -22.0498 -22.0415 -22.0415 -22.0337 -22.0337 -22.0006 -22.0006 -21.9832 -21.9802 -21.9796 -21.9796 -21.9689 -21.9654 -21.9654 -21.9556 -21.9556 -21.9482 -21.9379 -21.9379 -21.9373 -21.9301 -21.9261 -21.9261 -21.9009 -21.8940 -21.8907 -21.8907 -21.8834 -21.8834 2.9998 2.9998 3.2832 3.2833 3.2835 3.2835 4.3960 4.3964 4.3997 4.3997 4.7871 4.7871 4.9105 4.9105 4.9137 4.9147 5.3060 5.3060 9.4114 9.4141 9.4142 9.4142 9.5189 9.5189 10.1018 10.1018 10.3266 10.3332 10.3349 10.3349 11.4361 11.4361 11.4374 11.4399 11.4482 11.4482 11.6522 11.6557 11.6599 11.6599 11.7384 11.7384 11.8374 11.8394 11.8394 11.8430 11.8802 11.8802 12.1397 12.1397 12.1691 12.1713 12.1729 12.1729 12.5081 12.5081 12.5088 12.5091 12.7357 12.7357 12.7851 12.7851 13.0268 13.0269 13.0269 13.0287 13.6445 13.6445 13.7788 13.7788 13.7829 13.7893 14.3095 14.3095 14.4605 14.4616 14.4723 14.4723 14.5579 14.5579 14.5607 14.5646 14.6550 14.6550 14.9067 14.9067 15.0168 15.0231 15.0231 15.0231 15.1844 15.1850 15.1890 15.1890 15.3619 15.3619 15.4025 15.4025 15.5034 15.5034 15.5076 15.5136 16.0503 16.0503 16.0659 16.0659 16.0659 16.0723 16.2072 16.2072 16.3086 16.3132 16.3132 16.3195 16.3651 16.3651 16.4338 16.4338 16.4417 16.4422 16.7746 16.7753 16.7753 16.7760 17.0076 17.0076 17.0855 17.0855 17.1678 17.1681 17.1681 17.1684 17.3304 17.3316 17.3367 17.3367 17.3573 17.3573 17.4616 17.4645 17.4661 17.4661 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0183 0.0183 0.0059 0.0059 0.0058 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.7554 ( 9525 PWs) bands (ev): -48.4778 -48.4778 -48.4778 -48.4778 -48.4764 -48.4764 -48.4411 -48.4411 -48.4358 -48.4358 -48.4358 -48.4358 -48.4070 -48.4070 -48.4070 -48.4070 -48.4029 -48.4029 -48.3990 -48.3990 -48.3990 -48.3990 -48.3987 -48.3987 -22.9373 -22.9373 -22.9360 -22.9336 -22.9230 -22.9230 -22.9055 -22.9055 -22.9050 -22.9047 -22.8921 -22.8921 -22.8644 -22.8644 -22.8545 -22.8545 -22.8544 -22.8531 -22.8125 -22.8125 -22.7973 -22.7957 -22.7957 -22.7943 -22.1705 -22.1705 -22.1652 -22.1652 -22.1581 -22.1564 -22.1278 -22.1241 -22.1219 -22.1219 -22.1180 -22.1180 -22.1048 -22.0968 -22.0968 -22.0755 -22.0755 -22.0728 -22.0523 -22.0492 -22.0446 -22.0446 -22.0315 -22.0315 -22.0091 -22.0091 -22.0025 -22.0025 -22.0020 -22.0019 -21.9852 -21.9852 -21.9802 -21.9758 -21.9758 -21.9629 -21.9489 -21.9453 -21.9453 -21.9446 -21.9342 -21.9342 -21.9027 -21.9027 -21.9026 -21.8991 -21.8910 -21.8910 3.5559 3.5559 3.8072 3.8077 3.8078 3.8078 4.6995 4.6998 4.7024 4.7024 5.0072 5.0072 5.0856 5.0856 5.0876 5.0890 5.4546 5.4546 9.9411 9.9431 9.9444 9.9444 10.1095 10.1095 10.1175 10.1175 10.3651 10.3716 10.3716 10.3724 10.9387 10.9425 10.9425 10.9433 11.0140 11.0140 11.3559 11.3591 11.3591 11.3607 11.6172 11.6172 11.7718 11.7718 11.8559 11.8606 11.8606 11.8651 11.9225 11.9225 11.9280 11.9299 12.0341 12.0341 12.1007 12.1042 12.1062 12.1062 12.2880 12.2892 12.2984 12.2984 12.4394 12.4394 12.5109 12.5109 12.6665 12.6665 13.6332 13.6332 13.6418 13.6463 14.0927 14.0927 14.0940 14.0988 14.2805 14.2805 14.4154 14.4220 14.4220 14.4242 14.5190 14.5190 14.5611 14.5611 14.6793 14.6826 14.6826 14.6863 15.1532 15.1532 15.1784 15.1874 15.2098 15.2098 15.5686 15.5686 15.8183 15.8183 15.8234 15.8299 16.0320 16.0320 16.0383 16.0401 16.2057 16.2057 16.4564 16.4564 16.4593 16.4706 16.5710 16.5710 16.6409 16.6409 16.7691 16.7708 16.7708 16.7734 16.9156 16.9156 16.9184 16.9187 17.1036 17.1036 17.1544 17.1544 17.3428 17.3428 17.3760 17.3785 17.3785 17.3786 17.5041 17.5041 17.5060 17.5118 17.5673 17.5673 17.6124 17.6177 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0664 0.0664 0.0430 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 1.1332 ( 9468 PWs) bands (ev): -48.4706 -48.4706 -48.4698 -48.4698 -48.4698 -48.4698 -48.4371 -48.4371 -48.4321 -48.4321 -48.4321 -48.4321 -48.4064 -48.4064 -48.4064 -48.4064 -48.4000 -48.4000 -48.3995 -48.3995 -48.3995 -48.3995 -48.3995 -48.3995 -22.9431 -22.9431 -22.9367 -22.9364 -22.9278 -22.9278 -22.8991 -22.8977 -22.8977 -22.8965 -22.8932 -22.8932 -22.8727 -22.8727 -22.8689 -22.8689 -22.8680 -22.8676 -22.8466 -22.8466 -22.8352 -22.8323 -22.8323 -22.8312 -22.1771 -22.1771 -22.1661 -22.1660 -22.1653 -22.1653 -22.1308 -22.1308 -22.1287 -22.1277 -22.1194 -22.1194 -22.1135 -22.1039 -22.1039 -22.0936 -22.0833 -22.0833 -22.0649 -22.0641 -22.0635 -22.0635 -22.0480 -22.0480 -22.0297 -22.0297 -22.0086 -22.0073 -21.9988 -21.9988 -21.9928 -21.9928 -21.9908 -21.9786 -21.9786 -21.9761 -21.9587 -21.9572 -21.9572 -21.9542 -21.9369 -21.9369 -21.9202 -21.9202 -21.9069 -21.9063 -21.9041 -21.9041 4.3559 4.3559 4.5057 4.5069 4.5069 4.5072 5.0359 5.0369 5.0376 5.0376 5.1273 5.1273 5.2526 5.2526 5.2531 5.2540 5.6172 5.6172 9.4931 9.4931 9.6280 9.6280 9.6285 9.6293 10.3163 10.3202 10.3208 10.3208 10.6121 10.6174 10.6174 10.6217 10.6250 10.6250 10.8437 10.8497 10.8498 10.8498 10.8812 10.8812 11.2647 11.2647 11.7927 11.7927 11.8249 11.8249 11.8431 11.8431 11.8432 11.8453 11.9553 11.9563 11.9617 11.9617 12.1171 12.1171 12.1376 12.1441 12.1460 12.1460 12.2538 12.2538 12.3135 12.3182 12.3182 12.3203 12.7081 12.7081 13.1746 13.1746 13.1791 13.1893 13.7051 13.7051 13.7057 13.7075 14.0360 14.0360 14.2197 14.2197 14.2646 14.2646 14.2695 14.2786 14.4725 14.4725 14.4728 14.4750 14.5151 14.5151 14.9563 14.9621 14.9911 14.9911 15.0849 15.0849 15.7333 15.7333 16.1984 16.1984 16.2060 16.2115 16.4520 16.4558 16.4558 16.4594 16.5992 16.5992 16.7099 16.7099 16.7159 16.7254 16.8872 16.8872 16.9230 16.9230 17.0063 17.0116 17.0116 17.0196 17.1004 17.1004 17.1616 17.1616 17.1720 17.1799 17.1799 17.1812 17.3505 17.3523 17.3523 17.3579 17.4008 17.4008 17.5080 17.5080 17.5840 17.5840 17.5866 17.5869 17.7353 17.7354 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-1.5109 ( 9516 PWs) bands (ev): -48.4682 -48.4682 -48.4662 -48.4662 -48.4662 -48.4662 -48.4354 -48.4354 -48.4306 -48.4306 -48.4306 -48.4306 -48.4069 -48.4069 -48.4069 -48.4069 -48.4000 -48.4000 -48.3993 -48.3993 -48.3993 -48.3993 -48.3988 -48.3988 -22.9456 -22.9456 -22.9376 -22.9376 -22.9309 -22.9309 -22.8890 -22.8890 -22.8886 -22.8886 -22.8880 -22.8880 -22.8740 -22.8740 -22.8726 -22.8726 -22.8720 -22.8720 -22.8709 -22.8709 -22.8563 -22.8563 -22.8559 -22.8559 -22.1792 -22.1792 -22.1693 -22.1693 -22.1643 -22.1643 -22.1277 -22.1277 -22.1220 -22.1220 -22.1218 -22.1218 -22.1137 -22.1137 -22.1074 -22.1074 -22.0883 -22.0883 -22.0768 -22.0768 -22.0732 -22.0732 -22.0669 -22.0669 -22.0276 -22.0276 -22.0087 -22.0087 -22.0080 -22.0080 -21.9856 -21.9856 -21.9849 -21.9849 -21.9737 -21.9737 -21.9589 -21.9589 -21.9516 -21.9516 -21.9504 -21.9504 -21.9248 -21.9248 -21.9140 -21.9140 -21.9101 -21.9101 4.9700 4.9700 4.9701 4.9701 5.0032 5.0032 5.0904 5.0904 5.0910 5.0910 5.1044 5.1044 5.3402 5.3402 5.3404 5.3404 5.4929 5.4929 9.0819 9.0819 9.0832 9.0832 9.1056 9.1056 10.2755 10.2755 10.2801 10.2801 10.3405 10.3405 10.3478 10.3478 10.6442 10.6442 10.7925 10.7925 11.0702 11.0702 11.0784 11.0784 11.3777 11.3777 11.7276 11.7276 11.8728 11.8728 11.9475 11.9475 11.9590 11.9590 12.0005 12.0005 12.0056 12.0056 12.0128 12.0128 12.1666 12.1666 12.2587 12.2587 12.2701 12.2701 12.4192 12.4192 12.4212 12.4212 12.7256 12.7256 12.7327 12.7327 12.7595 12.7595 13.6053 13.6053 13.6060 13.6060 13.9992 13.9992 14.0312 14.0312 14.1701 14.1701 14.1817 14.1817 14.4068 14.4068 14.4108 14.4108 14.4782 14.4782 14.8719 14.8719 14.9053 14.9053 15.0966 15.0966 15.8526 15.8526 16.4084 16.4084 16.4210 16.4210 16.6044 16.6044 16.6061 16.6061 16.6283 16.6283 16.9139 16.9139 16.9154 16.9154 16.9791 16.9791 16.9947 16.9947 17.0251 17.0251 17.0434 17.0434 17.1329 17.1329 17.4025 17.4025 17.4048 17.4048 17.4276 17.4276 17.4573 17.4573 17.4720 17.4721 17.4779 17.4779 17.4904 17.4904 17.4932 17.4932 17.5339 17.5339 17.6438 17.6438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.9960 ev ! total energy = -1869.19308908 Ry Harris-Foulkes estimate = -1869.19308909 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -647.90125995 Ry hartree contribution = 424.33794218 Ry xc contribution = -285.57712340 Ry ewald contribution = -1360.05197710 Ry smearing contrib. (-TS) = -0.00067082 Ry convergence has been achieved in 19 iterations Writing output data file V4P2C.save init_run : 17.15s CPU 11.66s WALL ( 1 calls) electrons : 832.25s CPU 630.27s WALL ( 1 calls) Called by init_run: wfcinit : 13.27s CPU 9.04s WALL ( 1 calls) potinit : 0.36s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 604.54s CPU 506.07s WALL ( 19 calls) sum_band : 198.79s CPU 106.18s WALL ( 19 calls) v_of_rho : 1.33s CPU 0.69s WALL ( 20 calls) v_h : 0.09s CPU 0.05s WALL ( 20 calls) v_xc : 1.24s CPU 0.63s WALL ( 20 calls) newd : 27.01s CPU 16.81s WALL ( 20 calls) mix_rho : 0.76s CPU 0.38s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.08s CPU 1.07s WALL ( 585 calls) cegterg : 574.29s CPU 490.23s WALL ( 285 calls) Called by sum_band: sum_band:bec : 23.12s CPU 11.71s WALL ( 285 calls) addusdens : 17.48s CPU 11.45s WALL ( 19 calls) Called by *egterg: h_psi : 305.56s CPU 218.63s WALL ( 1470 calls) s_psi : 42.41s CPU 42.37s WALL ( 1470 calls) g_psi : 0.27s CPU 0.36s WALL ( 1170 calls) cdiaghg : 175.16s CPU 178.11s WALL ( 1455 calls) cegterg:over : 21.00s CPU 21.01s WALL ( 1170 calls) cegterg:upda : 16.00s CPU 15.98s WALL ( 1170 calls) cegterg:last : 6.75s CPU 6.83s WALL ( 285 calls) cdiaghg:chol : 11.84s CPU 12.12s WALL ( 1455 calls) cdiaghg:inve : 9.00s CPU 9.19s WALL ( 1455 calls) cdiaghg:para : 18.09s CPU 18.45s WALL ( 2910 calls) Called by h_psi: h_psi:vloc : 225.53s CPU 146.09s WALL ( 1470 calls) h_psi:vnl : 78.87s CPU 71.59s WALL ( 1470 calls) add_vuspsi : 37.83s CPU 36.37s WALL ( 1470 calls) General routines calbec : 73.07s CPU 51.52s WALL ( 1755 calls) fft : 2.72s CPU 1.41s WALL ( 604 calls) ffts : 0.16s CPU 0.10s WALL ( 156 calls) fftw : 257.43s CPU 157.09s WALL ( 841012 calls) interpolate : 0.83s CPU 0.44s WALL ( 156 calls) Parallel routines fft_scatter : 102.86s CPU 69.33s WALL ( 841772 calls) PWSCF : 14m17.22s CPU 10m52.51s WALL This run was terminated on: 18:50:45 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=