Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:24:39 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 30 8 5420 1878 270 Max 64 31 9 5426 1903 281 Sum 4483 2221 595 390485 136317 19699 bravais-lattice index = 14 lattice parameter (alat) = 10.0155 a.u. unit-cell volume = 1408.5302 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 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)= 10.015548 celldm(2)= 1.000000 celldm(3)= 1.618868 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.618868 ) 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 0.617716 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ru 16.00 101.07000 Ru( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2059052), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2059052), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2059052), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2059052), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2059052), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2059052), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2059052), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2059052), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2059052), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2059052), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 390485 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 136317 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 508, 152) NL pseudopotentials 1.30 Mb ( 254, 336) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5426) G-vector shells 0.02 Mb ( 2696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.71 Mb ( 508, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.56 Mb ( 336, 2, 152) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 125.98434, renormalised to 126.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 76.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 29.6 secs total energy = -1284.45384029 Ry Harris-Foulkes estimate = -1290.07166482 Ry estimated scf accuracy < 6.63774996 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 4.8 total cpu time spent up to now is 61.5 secs total energy = -1284.34745178 Ry Harris-Foulkes estimate = -1303.36148077 Ry estimated scf accuracy < 66.85243323 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 5.2 total cpu time spent up to now is 91.4 secs total energy = -1288.62095326 Ry Harris-Foulkes estimate = -1290.76446393 Ry estimated scf accuracy < 10.86717249 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 3.2 total cpu time spent up to now is 109.0 secs total energy = -1289.19113737 Ry Harris-Foulkes estimate = -1289.33345664 Ry estimated scf accuracy < 1.86372378 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.2 total cpu time spent up to now is 128.0 secs total energy = -1289.19358134 Ry Harris-Foulkes estimate = -1289.38414905 Ry estimated scf accuracy < 1.02425463 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 3.9 total cpu time spent up to now is 145.7 secs total energy = -1289.31863382 Ry Harris-Foulkes estimate = -1289.32759920 Ry estimated scf accuracy < 0.06058161 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 8.0 total cpu time spent up to now is 186.9 secs total energy = -1289.32638116 Ry Harris-Foulkes estimate = -1289.37873629 Ry estimated scf accuracy < 0.61865785 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 4.4 total cpu time spent up to now is 208.7 secs total energy = -1289.32798526 Ry Harris-Foulkes estimate = -1289.35123395 Ry estimated scf accuracy < 0.13927172 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 3.9 total cpu time spent up to now is 229.5 secs total energy = -1289.33550923 Ry Harris-Foulkes estimate = -1289.34287462 Ry estimated scf accuracy < 0.03912403 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.6 total cpu time spent up to now is 245.4 secs total energy = -1289.33810890 Ry Harris-Foulkes estimate = -1289.33868419 Ry estimated scf accuracy < 0.00652740 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 7.5 total cpu time spent up to now is 275.0 secs total energy = -1289.33912378 Ry Harris-Foulkes estimate = -1289.33966844 Ry estimated scf accuracy < 0.00710376 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 1.1 total cpu time spent up to now is 289.5 secs total energy = -1289.33888778 Ry Harris-Foulkes estimate = -1289.33923043 Ry estimated scf accuracy < 0.00346391 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 1.4 total cpu time spent up to now is 304.7 secs total energy = -1289.33883014 Ry Harris-Foulkes estimate = -1289.33899833 Ry estimated scf accuracy < 0.00094873 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-07, avg # of iterations = 6.4 total cpu time spent up to now is 334.5 secs total energy = -1289.33909324 Ry Harris-Foulkes estimate = -1289.33913811 Ry estimated scf accuracy < 0.00060701 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 349.7 secs total energy = -1289.33905686 Ry Harris-Foulkes estimate = -1289.33910210 Ry estimated scf accuracy < 0.00034321 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 367.9 secs total energy = -1289.33908206 Ry Harris-Foulkes estimate = -1289.33908341 Ry estimated scf accuracy < 0.00003131 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 6.2 total cpu time spent up to now is 393.8 secs total energy = -1289.33908748 Ry Harris-Foulkes estimate = -1289.33908883 Ry estimated scf accuracy < 0.00001693 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.1 total cpu time spent up to now is 409.3 secs total energy = -1289.33908788 Ry Harris-Foulkes estimate = -1289.33908827 Ry estimated scf accuracy < 0.00000721 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 1.9 total cpu time spent up to now is 424.7 secs total energy = -1289.33908707 Ry Harris-Foulkes estimate = -1289.33908812 Ry estimated scf accuracy < 0.00000429 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 445.8 secs total energy = -1289.33908794 Ry Harris-Foulkes estimate = -1289.33908831 Ry estimated scf accuracy < 0.00000235 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 2.1 total cpu time spent up to now is 461.9 secs total energy = -1289.33908808 Ry Harris-Foulkes estimate = -1289.33908811 Ry estimated scf accuracy < 0.00000022 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 4.3 total cpu time spent up to now is 486.9 secs total energy = -1289.33908817 Ry Harris-Foulkes estimate = -1289.33908818 Ry estimated scf accuracy < 0.00000009 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 1.6 total cpu time spent up to now is 501.5 secs total energy = -1289.33908817 Ry Harris-Foulkes estimate = -1289.33908817 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 1.2 total cpu time spent up to now is 516.7 secs total energy = -1289.33908817 Ry Harris-Foulkes estimate = -1289.33908817 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.8 total cpu time spent up to now is 534.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17081 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9595 -50.9595 -50.9585 -50.9585 -50.8605 -50.8605 -50.8605 -50.8605 -50.8604 -50.8604 -50.8604 -50.8604 -30.9506 -30.9506 -30.9502 -30.9502 -27.8185 -27.8185 -27.8184 -27.8184 -27.7400 -27.7400 -27.7314 -27.7314 -25.4118 -25.4118 -25.3861 -25.3861 -25.3578 -25.3578 -25.3494 -25.3494 -25.2184 -25.2184 -25.1980 -25.1980 -24.6504 -24.6504 -24.6398 -24.6398 -24.5825 -24.5825 -24.5766 -24.5766 -24.5286 -24.5286 -24.5176 -24.5176 -24.3502 -24.3502 -24.3361 -24.3361 -24.3348 -24.3348 -24.3315 -24.3315 -24.1647 -24.1647 -24.1628 -24.1628 6.7665 6.7665 8.9339 8.9339 8.9934 8.9934 9.2383 9.2383 9.6513 9.6513 9.7111 9.7111 9.8080 9.8080 10.3035 10.3035 10.3517 10.3517 10.5023 10.5023 10.7053 10.7053 10.7330 10.7330 10.7747 10.7747 10.8196 10.8196 10.8538 10.8538 10.8629 10.8629 11.1356 11.1356 11.3454 11.3454 11.9649 11.9649 11.9895 11.9895 12.0909 12.0909 12.1241 12.1241 12.1365 12.1365 12.3265 12.3265 12.3334 12.3334 12.3877 12.3877 12.6634 12.6634 12.7111 12.7111 12.9424 12.9424 13.0000 13.0000 13.1156 13.1156 13.3179 13.3179 13.4058 13.4058 13.5935 13.5935 13.8618 13.8618 13.8743 13.8743 14.0081 14.0081 14.1658 14.1658 14.1746 14.1746 14.2876 14.2876 14.2892 14.2892 14.5662 14.5662 14.5826 14.5827 14.6187 14.6187 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 0.2949 0.2949 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 17026 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9592 -50.9592 -50.9588 -50.9588 -50.8605 -50.8605 -50.8605 -50.8605 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9503 -30.9503 -27.8185 -27.8185 -27.8184 -27.8184 -27.7378 -27.7378 -27.7335 -27.7335 -25.4058 -25.4058 -25.3930 -25.3930 -25.3557 -25.3557 -25.3515 -25.3515 -25.2129 -25.2129 -25.2027 -25.2027 -24.6479 -24.6479 -24.6426 -24.6426 -24.5808 -24.5808 -24.5779 -24.5779 -24.5258 -24.5258 -24.5203 -24.5203 -24.3471 -24.3471 -24.3406 -24.3406 -24.3329 -24.3329 -24.3318 -24.3318 -24.1643 -24.1643 -24.1633 -24.1633 7.0617 7.0617 7.8785 7.8785 9.2704 9.2704 9.3548 9.3548 9.7972 9.7972 9.8348 9.8348 10.0934 10.0934 10.1456 10.1456 10.2322 10.2322 10.6028 10.6028 10.6683 10.6683 10.6914 10.6914 10.7220 10.7220 10.7900 10.7900 10.9016 10.9016 11.2676 11.2676 11.2875 11.2875 11.4888 11.4888 11.6665 11.6665 11.7046 11.7046 12.1506 12.1506 12.2057 12.2057 12.2078 12.2078 12.2336 12.2336 12.2427 12.2427 12.3338 12.3338 12.6670 12.6670 12.7081 12.7081 12.8357 12.8357 12.8588 12.8588 13.0984 13.0984 13.2674 13.2674 13.7737 13.7737 13.8247 13.8247 13.9022 13.9022 13.9068 13.9068 14.0351 14.0351 14.0667 14.0667 14.2295 14.2295 14.2324 14.2324 14.3271 14.3271 14.5355 14.5355 14.5569 14.5569 14.6038 14.6040 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 0.9991 0.9991 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 17003 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9537 -50.9537 -50.9528 -50.9528 -50.8664 -50.8664 -50.8664 -50.8664 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9501 -30.9501 -27.8184 -27.8184 -27.8180 -27.8180 -27.7400 -27.7400 -27.7314 -27.7314 -25.3964 -25.3964 -25.3739 -25.3739 -25.3489 -25.3489 -25.3416 -25.3416 -25.2214 -25.2214 -25.2035 -25.2035 -24.6385 -24.6385 -24.6291 -24.6291 -24.5698 -24.5698 -24.5643 -24.5643 -24.5242 -24.5242 -24.5149 -24.5149 -24.3661 -24.3661 -24.3548 -24.3548 -24.3442 -24.3442 -24.3399 -24.3399 -24.1871 -24.1871 -24.1858 -24.1858 7.0173 7.0173 9.0699 9.0699 9.1819 9.1819 9.3188 9.3188 9.6424 9.6424 9.7048 9.7048 9.8376 9.8376 10.2211 10.2211 10.3318 10.3318 10.4108 10.4108 10.4671 10.4671 10.6546 10.6546 10.7473 10.7473 10.8412 10.8412 10.9586 10.9586 11.0735 11.0735 11.4100 11.4100 11.4310 11.4310 11.9642 11.9642 12.0153 12.0153 12.0745 12.0745 12.1195 12.1195 12.1591 12.1591 12.2178 12.2178 12.2815 12.2815 12.3267 12.3267 12.4179 12.4179 12.7046 12.7046 12.8050 12.8050 12.8570 12.8570 13.0655 13.0655 13.3470 13.3470 13.4406 13.4406 13.5916 13.5916 13.7718 13.7718 13.8348 13.8348 13.9436 13.9436 14.0741 14.0741 14.1315 14.1315 14.1668 14.1668 14.2116 14.2116 14.2304 14.2304 14.6826 14.6826 14.7832 14.7832 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 0.9999 0.9999 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2059 ( 17042 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9535 -50.9535 -50.9530 -50.9530 -50.8664 -50.8664 -50.8664 -50.8664 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9502 -30.9502 -27.8183 -27.8183 -27.8182 -27.8182 -27.7379 -27.7379 -27.7335 -27.7335 -25.3910 -25.3910 -25.3798 -25.3798 -25.3473 -25.3473 -25.3436 -25.3436 -25.2165 -25.2165 -25.2076 -25.2076 -24.6362 -24.6362 -24.6316 -24.6316 -24.5682 -24.5682 -24.5655 -24.5655 -24.5218 -24.5218 -24.5172 -24.5172 -24.3634 -24.3634 -24.3578 -24.3578 -24.3429 -24.3429 -24.3409 -24.3409 -24.1868 -24.1868 -24.1861 -24.1861 7.3035 7.3035 8.0918 8.0918 9.3531 9.3531 9.4517 9.4517 9.7758 9.7758 9.8457 9.8457 10.0464 10.0464 10.1565 10.1565 10.2190 10.2190 10.4004 10.4004 10.5812 10.5812 10.6374 10.6374 10.7255 10.7255 10.7402 10.7402 11.0750 11.0750 11.3811 11.3811 11.4390 11.4390 11.5704 11.5704 11.6488 11.6488 11.7932 11.7932 12.0133 12.0133 12.1823 12.1823 12.2094 12.2094 12.2859 12.2859 12.3003 12.3003 12.3507 12.3507 12.4611 12.4611 12.6472 12.6472 12.7468 12.7468 12.8475 12.8475 13.1849 13.1849 13.2666 13.2666 13.4452 13.4452 13.7288 13.7288 13.8420 13.8420 13.8719 13.8719 13.9304 13.9304 14.0065 14.0065 14.0530 14.0530 14.0955 14.0955 14.1895 14.1895 14.3818 14.3818 14.6732 14.6732 14.6977 14.6978 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 17007 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9387 -50.9387 -50.9379 -50.9379 -50.8816 -50.8816 -50.8814 -50.8814 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9501 -30.9501 -27.8182 -27.8182 -27.8173 -27.8173 -27.7402 -27.7402 -27.7315 -27.7315 -25.3730 -25.3730 -25.3559 -25.3559 -25.3194 -25.3194 -25.3106 -25.3106 -25.2331 -25.2331 -25.2208 -25.2208 -24.6108 -24.6108 -24.6027 -24.6027 -24.5374 -24.5374 -24.5311 -24.5311 -24.5039 -24.5039 -24.4977 -24.4977 -24.4121 -24.4121 -24.4057 -24.4057 -24.3730 -24.3730 -24.3703 -24.3703 -24.2319 -24.2319 -24.2292 -24.2292 7.7079 7.7079 9.2529 9.2529 9.5204 9.5204 9.6044 9.6044 9.6181 9.6181 9.7527 9.7527 9.8290 9.8290 9.9648 9.9648 10.1052 10.1052 10.2788 10.2788 10.3458 10.3458 10.6264 10.6264 10.7475 10.7475 10.8820 10.8820 11.2431 11.2431 11.3995 11.3995 11.5417 11.5417 11.5960 11.5960 11.6447 11.6447 11.8968 11.8968 12.0037 12.0037 12.1284 12.1284 12.2155 12.2155 12.2391 12.2391 12.2490 12.2490 12.2864 12.2864 12.4149 12.4149 12.5783 12.5783 12.6311 12.6311 12.6536 12.6536 12.9380 12.9380 13.0137 13.0137 13.3163 13.3163 13.5123 13.5123 13.5402 13.5402 13.7689 13.7689 13.8129 13.8129 14.1276 14.1276 14.1701 14.1701 14.1907 14.1907 14.2235 14.2235 14.3941 14.3941 14.6061 14.6061 14.7129 14.7129 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 0.3658 0.3658 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 17010 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9385 -50.9385 -50.9381 -50.9381 -50.8815 -50.8815 -50.8814 -50.8814 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8180 -27.8180 -27.8176 -27.8176 -27.7380 -27.7380 -27.7336 -27.7336 -25.3689 -25.3689 -25.3604 -25.3604 -25.3172 -25.3172 -25.3128 -25.3128 -25.2298 -25.2298 -25.2237 -25.2237 -24.6088 -24.6088 -24.6048 -24.6048 -24.5357 -24.5357 -24.5326 -24.5326 -24.5023 -24.5023 -24.4992 -24.4992 -24.4107 -24.4107 -24.4075 -24.4075 -24.3723 -24.3723 -24.3710 -24.3710 -24.2312 -24.2312 -24.2299 -24.2299 7.9631 7.9631 8.6485 8.6485 9.4224 9.4224 9.5184 9.5184 9.7789 9.7789 9.9088 9.9088 9.9838 9.9838 10.0182 10.0182 10.0481 10.0481 10.2292 10.2292 10.5610 10.5610 10.6340 10.6340 10.7119 10.7119 10.8047 10.8047 11.0612 11.0612 11.3836 11.3836 11.5709 11.5709 11.7151 11.7151 11.7586 11.7586 11.8407 11.8407 11.9796 11.9796 12.0340 12.0340 12.1931 12.1931 12.2552 12.2552 12.3250 12.3250 12.3761 12.3761 12.4128 12.4128 12.6099 12.6099 12.6889 12.6889 12.8635 12.8635 12.9949 12.9949 13.0442 13.0442 13.1492 13.1492 13.4734 13.4734 13.6139 13.6139 13.6395 13.6395 13.7450 13.7450 13.9649 13.9649 14.0096 14.0096 14.1062 14.1062 14.2236 14.2236 14.3545 14.3545 14.6919 14.6919 14.7201 14.7201 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 0.9928 0.9928 0.0087 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17054 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9267 -50.9267 -50.9260 -50.9260 -50.8938 -50.8938 -50.8933 -50.8933 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9501 -30.9501 -27.8182 -27.8182 -27.8170 -27.8170 -27.7403 -27.7403 -27.7315 -27.7315 -25.3657 -25.3657 -25.3499 -25.3499 -25.2916 -25.2916 -25.2775 -25.2775 -25.2532 -25.2532 -25.2375 -25.2375 -24.5963 -24.5963 -24.5855 -24.5855 -24.5038 -24.5038 -24.4917 -24.4917 -24.4917 -24.4917 -24.4766 -24.4766 -24.4353 -24.4353 -24.4293 -24.4293 -24.4231 -24.4231 -24.4177 -24.4177 -24.2518 -24.2518 -24.2474 -24.2474 8.4374 8.4374 8.9998 8.9998 9.3783 9.3783 9.5792 9.5792 9.7209 9.7209 9.8051 9.8051 9.8648 9.8648 9.9604 9.9604 10.1164 10.1164 10.3558 10.3558 10.5701 10.5701 10.5879 10.5879 10.6245 10.6245 10.8363 10.8363 10.9278 10.9278 11.4606 11.4606 11.6958 11.6958 11.7206 11.7206 11.8305 11.8305 11.9486 11.9486 12.0012 12.0012 12.0503 12.0503 12.1407 12.1407 12.1803 12.1803 12.3483 12.3483 12.3646 12.3646 12.3868 12.3868 12.5115 12.5115 12.6084 12.6084 12.7529 12.7529 12.7574 12.7574 12.7674 12.7674 12.8229 12.8229 13.3374 13.3374 13.5947 13.5947 13.7059 13.7059 13.7932 13.7932 14.3291 14.3291 14.3687 14.3687 14.4167 14.4167 14.4346 14.4346 14.4952 14.4952 14.5162 14.5162 14.6756 14.6756 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 17002 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9265 -50.9265 -50.9262 -50.9262 -50.8937 -50.8937 -50.8934 -50.8934 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8178 -27.8178 -27.8172 -27.8172 -27.7380 -27.7380 -27.7337 -27.7337 -25.3620 -25.3620 -25.3541 -25.3541 -25.2883 -25.2883 -25.2815 -25.2815 -25.2486 -25.2486 -25.2410 -25.2410 -24.5937 -24.5937 -24.5884 -24.5884 -24.5007 -24.5007 -24.4949 -24.4949 -24.4878 -24.4878 -24.4806 -24.4806 -24.4338 -24.4338 -24.4308 -24.4308 -24.4215 -24.4215 -24.4189 -24.4189 -24.2507 -24.2507 -24.2485 -24.2485 8.6432 8.6432 9.0644 9.0644 9.2491 9.2491 9.3322 9.3322 9.6629 9.6629 9.7316 9.7316 9.9525 9.9525 10.1602 10.1602 10.2672 10.2672 10.3573 10.3573 10.3801 10.3801 10.4407 10.4407 10.6355 10.6355 10.7344 10.7344 10.9054 10.9054 11.3006 11.3006 11.7453 11.7453 11.7604 11.7604 11.9553 11.9553 11.9844 11.9844 12.0075 12.0075 12.1006 12.1006 12.2352 12.2352 12.2795 12.2795 12.3082 12.3082 12.3685 12.3685 12.3824 12.3824 12.5956 12.5956 12.6585 12.6585 12.7005 12.7005 12.7353 12.7353 12.7789 12.7789 12.9977 12.9977 13.3520 13.3520 13.5680 13.5680 13.6045 13.6045 13.6811 13.6811 13.9197 13.9197 14.2575 14.2575 14.2757 14.2757 14.4070 14.4070 14.4767 14.4767 14.6644 14.6644 14.6911 14.6911 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 17016 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9431 -50.9431 -50.9423 -50.9423 -50.8771 -50.8771 -50.8770 -50.8770 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9501 -30.9501 -27.8182 -27.8182 -27.8175 -27.8175 -27.7401 -27.7401 -27.7315 -27.7315 -25.3758 -25.3758 -25.3593 -25.3593 -25.3290 -25.3290 -25.3232 -25.3232 -25.2286 -25.2286 -25.2151 -25.2151 -24.6169 -24.6169 -24.6098 -24.6098 -24.5500 -24.5500 -24.5438 -24.5438 -24.5097 -24.5097 -24.5043 -24.5043 -24.4034 -24.4034 -24.3964 -24.3964 -24.3547 -24.3547 -24.3494 -24.3494 -24.2231 -24.2231 -24.2224 -24.2224 7.4885 7.4885 9.2746 9.2746 9.4199 9.4199 9.5030 9.5030 9.6531 9.6531 9.6665 9.6665 9.8729 9.8729 9.9999 9.9999 10.2398 10.2398 10.2684 10.2684 10.3755 10.3755 10.7178 10.7178 10.8116 10.8116 10.8374 10.8374 10.9476 10.9476 11.3738 11.3738 11.5432 11.5432 11.6601 11.6601 11.7904 11.7904 11.9749 11.9749 12.0043 12.0043 12.0644 12.0644 12.1351 12.1351 12.2020 12.2020 12.2657 12.2657 12.3360 12.3360 12.3865 12.3865 12.5923 12.5923 12.6505 12.6505 12.7186 12.7186 12.8037 12.8037 13.2138 13.2138 13.3932 13.3932 13.5896 13.5896 13.5974 13.5974 13.8531 13.8531 13.9001 13.9001 13.9430 13.9430 13.9798 13.9798 14.1503 14.1503 14.2057 14.2057 14.3212 14.3212 14.8404 14.8404 14.8554 14.8554 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2059 ( 17021 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9429 -50.9429 -50.9425 -50.9425 -50.8771 -50.8771 -50.8770 -50.8770 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8181 -27.8181 -27.8177 -27.8177 -27.7380 -27.7380 -27.7336 -27.7336 -25.3717 -25.3717 -25.3633 -25.3633 -25.3281 -25.3281 -25.3249 -25.3249 -25.2250 -25.2250 -25.2183 -25.2183 -24.6151 -24.6151 -24.6116 -24.6116 -24.5483 -24.5483 -24.5452 -24.5452 -24.5084 -24.5084 -24.5054 -24.5054 -24.4020 -24.4020 -24.3981 -24.3981 -24.3536 -24.3536 -24.3505 -24.3505 -24.2230 -24.2230 -24.2225 -24.2225 7.7547 7.7547 8.4783 8.4783 9.4587 9.4587 9.5796 9.5796 9.7428 9.7428 9.7769 9.7769 10.0199 10.0199 10.0399 10.0399 10.1637 10.1637 10.2467 10.2467 10.5266 10.5266 10.5788 10.5788 10.7437 10.7437 10.8803 10.8803 11.1967 11.1967 11.4865 11.4865 11.5611 11.5611 11.6340 11.6340 11.7001 11.7001 11.8480 11.8480 11.8820 11.8820 12.0456 12.0456 12.2042 12.2042 12.2140 12.2140 12.2538 12.2538 12.3468 12.3468 12.4682 12.4682 12.6025 12.6025 12.6880 12.6880 12.7923 12.7923 13.0879 13.0879 13.1858 13.1858 13.2888 13.2888 13.5115 13.5115 13.6078 13.6078 13.7664 13.7664 13.8243 13.8243 13.8558 13.8558 14.0371 14.0371 14.0584 14.0584 14.1754 14.1754 14.2425 14.2425 14.6427 14.6427 14.7345 14.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 17011 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9267 -50.9267 -50.9260 -50.9260 -50.8937 -50.8937 -50.8933 -50.8933 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9501 -30.9501 -27.8181 -27.8181 -27.8170 -27.8170 -27.7402 -27.7402 -27.7315 -27.7315 -25.3601 -25.3601 -25.3483 -25.3483 -25.2952 -25.2952 -25.2882 -25.2882 -25.2467 -25.2467 -25.2371 -25.2371 -24.5879 -24.5879 -24.5809 -24.5809 -24.5253 -24.5253 -24.5201 -24.5201 -24.4817 -24.4817 -24.4769 -24.4769 -24.4541 -24.4541 -24.4505 -24.4505 -24.3743 -24.3743 -24.3713 -24.3713 -24.2650 -24.2650 -24.2621 -24.2621 8.2766 8.2766 9.2497 9.2497 9.4349 9.4349 9.6246 9.6246 9.6843 9.6843 9.7189 9.7189 9.9134 9.9134 9.9543 9.9543 10.0136 10.0136 10.1613 10.1613 10.5546 10.5546 10.7082 10.7082 10.7830 10.7830 10.8165 10.8165 11.1776 11.1776 11.3760 11.3760 11.7032 11.7032 11.7294 11.7294 11.7418 11.7418 11.8235 11.8235 11.8965 11.8965 11.9033 11.9033 12.1824 12.1824 12.3249 12.3249 12.3556 12.3556 12.4010 12.4010 12.4296 12.4296 12.5138 12.5138 12.5840 12.5840 12.6471 12.6471 12.7363 12.7363 12.9016 12.9016 12.9294 12.9294 13.2291 13.2291 13.5649 13.5649 13.6539 13.6539 13.7950 13.7950 14.0673 14.0673 14.1373 14.1373 14.2310 14.2310 14.4819 14.4819 14.5359 14.5359 14.5845 14.5845 14.7337 14.7337 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 0.8933 0.8933 0.5198 0.5198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2059 ( 17024 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9265 -50.9265 -50.9262 -50.9262 -50.8936 -50.8936 -50.8934 -50.8934 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8179 -27.8179 -27.8173 -27.8173 -27.7380 -27.7380 -27.7337 -27.7337 -25.3572 -25.3572 -25.3510 -25.3510 -25.2936 -25.2936 -25.2900 -25.2900 -25.2443 -25.2443 -25.2394 -25.2394 -24.5861 -24.5861 -24.5826 -24.5826 -24.5241 -24.5241 -24.5208 -24.5208 -24.4806 -24.4806 -24.4779 -24.4779 -24.4536 -24.4536 -24.4517 -24.4517 -24.3738 -24.3738 -24.3718 -24.3718 -24.2643 -24.2643 -24.2628 -24.2628 8.4944 8.4944 9.0532 9.0532 9.3592 9.3592 9.4956 9.4956 9.6999 9.6999 9.7285 9.7285 9.8355 9.8355 9.9294 9.9294 10.1744 10.1744 10.3524 10.3524 10.4472 10.4472 10.5553 10.5553 10.8397 10.8397 10.9170 10.9170 11.0803 11.0803 11.3576 11.3576 11.6392 11.6392 11.7040 11.7040 11.8327 11.8327 11.8677 11.8677 11.9674 11.9674 12.0200 12.0200 12.1187 12.1187 12.1673 12.1673 12.2223 12.2223 12.3635 12.3635 12.4389 12.4389 12.5279 12.5279 12.7151 12.7151 12.7739 12.7739 12.8107 12.8107 12.9008 12.9008 13.1141 13.1141 13.2884 13.2884 13.5156 13.5156 13.6088 13.6088 13.6855 13.6855 13.8964 13.8964 14.0199 14.0199 14.1874 14.1874 14.2137 14.2137 14.4931 14.4931 14.6559 14.6559 14.7653 14.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.8987 0.8987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16968 PWs) bands (ev): -58.3741 -58.3741 -58.3737 -58.3737 -50.9105 -50.9105 -50.9105 -50.9105 -50.9100 -50.9100 -50.9089 -50.9089 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9501 -30.9501 -27.8181 -27.8181 -27.8167 -27.8167 -27.7402 -27.7402 -27.7315 -27.7315 -25.3486 -25.3486 -25.3457 -25.3457 -25.2739 -25.2739 -25.2705 -25.2705 -25.2600 -25.2600 -25.2582 -25.2582 -24.5554 -24.5554 -24.5553 -24.5553 -24.5239 -24.5239 -24.5188 -24.5188 -24.5161 -24.5161 -24.5137 -24.5137 -24.4462 -24.4462 -24.4400 -24.4400 -24.3513 -24.3513 -24.3485 -24.3485 -24.3032 -24.3032 -24.3002 -24.3002 8.7271 8.7271 9.2565 9.2565 9.2767 9.2767 9.6337 9.6337 9.6625 9.6625 9.7489 9.7489 9.7572 9.7572 9.9473 9.9473 10.0564 10.0564 10.2205 10.2205 10.7190 10.7190 10.7498 10.7498 10.7957 10.7957 10.8287 10.8287 10.8981 10.8981 11.6677 11.6677 11.6842 11.6842 11.7845 11.7845 11.7964 11.7964 11.8025 11.8025 11.9373 11.9373 11.9821 11.9821 12.0152 12.0152 12.2246 12.2246 12.2255 12.2255 12.3370 12.3370 12.4170 12.4170 12.5901 12.5901 12.6387 12.6387 12.6459 12.6459 12.6632 12.6632 12.6751 12.6751 12.9480 12.9480 13.3827 13.3827 13.5563 13.5563 13.6146 13.6146 13.7001 13.7001 13.7087 13.7087 13.8958 13.8958 13.9840 13.9840 14.7345 14.7345 14.7386 14.7386 14.8021 14.8021 14.8047 14.8047 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 0.2164 0.2164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2059 ( 16995 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9105 -50.9105 -50.9105 -50.9105 -50.9097 -50.9097 -50.9092 -50.9092 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8178 -27.8178 -27.8171 -27.8171 -27.7381 -27.7381 -27.7337 -27.7337 -25.3484 -25.3484 -25.3454 -25.3454 -25.2732 -25.2732 -25.2707 -25.2707 -25.2619 -25.2619 -25.2574 -25.2574 -24.5559 -24.5559 -24.5547 -24.5547 -24.5215 -24.5215 -24.5195 -24.5195 -24.5160 -24.5160 -24.5150 -24.5150 -24.4462 -24.4462 -24.4404 -24.4404 -24.3513 -24.3513 -24.3484 -24.3484 -24.3032 -24.3032 -24.3003 -24.3003 8.8990 8.8990 9.3668 9.3668 9.3767 9.3767 9.4003 9.4003 9.5587 9.5587 9.5671 9.5671 9.8025 9.8025 9.8110 9.8110 10.1792 10.1792 10.4760 10.4760 10.4923 10.4923 10.5490 10.5490 10.9071 10.9071 11.0707 11.0707 11.1080 11.1080 11.4399 11.4399 11.4581 11.4581 11.5568 11.5568 11.8981 11.8981 11.9025 11.9025 11.9436 11.9436 11.9657 11.9657 12.0320 12.0320 12.1423 12.1423 12.2070 12.2070 12.2135 12.2135 12.4808 12.4808 12.4870 12.4870 12.5012 12.5012 12.7322 12.7322 12.9487 12.9487 12.9514 12.9514 13.1177 13.1177 13.3867 13.3867 13.4302 13.4302 13.4680 13.4680 13.7269 13.7269 13.7806 13.7806 13.9304 13.9304 13.9574 13.9574 14.3266 14.3266 14.3339 14.3339 14.8617 14.8617 14.8789 14.8789 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 0.2082 0.2082 0.1772 0.1772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2059 ( 17042 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9535 -50.9535 -50.9530 -50.9530 -50.8664 -50.8664 -50.8664 -50.8664 -50.8605 -50.8605 -50.8605 -50.8605 -30.9505 -30.9505 -30.9502 -30.9502 -27.8183 -27.8183 -27.8182 -27.8182 -27.7379 -27.7379 -27.7335 -27.7335 -25.3910 -25.3910 -25.3798 -25.3798 -25.3473 -25.3473 -25.3436 -25.3436 -25.2165 -25.2165 -25.2076 -25.2076 -24.6362 -24.6362 -24.6316 -24.6316 -24.5682 -24.5682 -24.5655 -24.5655 -24.5218 -24.5218 -24.5172 -24.5172 -24.3634 -24.3634 -24.3578 -24.3578 -24.3429 -24.3429 -24.3409 -24.3409 -24.1868 -24.1868 -24.1861 -24.1861 7.3035 7.3035 8.0918 8.0918 9.3531 9.3531 9.4517 9.4517 9.7758 9.7758 9.8457 9.8457 10.0464 10.0464 10.1565 10.1565 10.2190 10.2190 10.4004 10.4004 10.5812 10.5812 10.6374 10.6374 10.7255 10.7255 10.7402 10.7402 11.0750 11.0750 11.3811 11.3811 11.4390 11.4390 11.5704 11.5704 11.6488 11.6488 11.7932 11.7932 12.0133 12.0133 12.1823 12.1823 12.2094 12.2094 12.2859 12.2859 12.3003 12.3003 12.3507 12.3507 12.4611 12.4611 12.6472 12.6472 12.7468 12.7468 12.8475 12.8475 13.1849 13.1849 13.2666 13.2666 13.4452 13.4452 13.7288 13.7288 13.8420 13.8420 13.8719 13.8719 13.9304 13.9304 14.0065 14.0065 14.0530 14.0530 14.0955 14.0955 14.1895 14.1895 14.3818 14.3818 14.6732 14.6732 14.6976 14.6976 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.2059 ( 17010 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9385 -50.9385 -50.9381 -50.9381 -50.8815 -50.8815 -50.8814 -50.8814 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8180 -27.8180 -27.8176 -27.8176 -27.7380 -27.7380 -27.7336 -27.7336 -25.3689 -25.3689 -25.3604 -25.3604 -25.3172 -25.3172 -25.3128 -25.3128 -25.2298 -25.2298 -25.2237 -25.2237 -24.6088 -24.6088 -24.6048 -24.6048 -24.5357 -24.5357 -24.5326 -24.5326 -24.5023 -24.5023 -24.4992 -24.4992 -24.4107 -24.4107 -24.4075 -24.4075 -24.3723 -24.3723 -24.3710 -24.3710 -24.2312 -24.2312 -24.2299 -24.2299 7.9631 7.9631 8.6485 8.6485 9.4224 9.4224 9.5184 9.5184 9.7789 9.7789 9.9088 9.9088 9.9838 9.9838 10.0182 10.0182 10.0481 10.0481 10.2292 10.2292 10.5610 10.5610 10.6340 10.6340 10.7119 10.7119 10.8047 10.8047 11.0612 11.0612 11.3836 11.3836 11.5709 11.5709 11.7151 11.7151 11.7586 11.7586 11.8407 11.8407 11.9796 11.9796 12.0340 12.0340 12.1931 12.1931 12.2552 12.2552 12.3250 12.3250 12.3761 12.3761 12.4128 12.4128 12.6099 12.6099 12.6889 12.6889 12.8635 12.8635 12.9949 12.9949 13.0442 13.0442 13.1492 13.1492 13.4734 13.4734 13.6139 13.6139 13.6395 13.6395 13.7450 13.7450 13.9649 13.9649 14.0096 14.0096 14.1062 14.1062 14.2236 14.2236 14.3545 14.3545 14.6919 14.6919 14.7201 14.7201 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 0.9928 0.9928 0.0087 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.2059 ( 17024 PWs) bands (ev): -58.3740 -58.3740 -58.3738 -58.3738 -50.9265 -50.9265 -50.9262 -50.9262 -50.8936 -50.8936 -50.8934 -50.8934 -50.8605 -50.8605 -50.8605 -50.8605 -30.9504 -30.9504 -30.9502 -30.9502 -27.8179 -27.8179 -27.8173 -27.8173 -27.7380 -27.7380 -27.7337 -27.7337 -25.3572 -25.3572 -25.3510 -25.3510 -25.2936 -25.2936 -25.2900 -25.2900 -25.2443 -25.2443 -25.2394 -25.2394 -24.5861 -24.5861 -24.5826 -24.5826 -24.5241 -24.5241 -24.5208 -24.5208 -24.4806 -24.4806 -24.4779 -24.4779 -24.4536 -24.4536 -24.4517 -24.4517 -24.3738 -24.3738 -24.3718 -24.3718 -24.2643 -24.2643 -24.2628 -24.2628 8.4944 8.4944 9.0532 9.0532 9.3592 9.3592 9.4956 9.4956 9.6999 9.6999 9.7285 9.7285 9.8355 9.8355 9.9294 9.9294 10.1744 10.1744 10.3524 10.3524 10.4472 10.4472 10.5553 10.5553 10.8397 10.8397 10.9170 10.9170 11.0803 11.0803 11.3576 11.3576 11.6392 11.6392 11.7040 11.7040 11.8327 11.8327 11.8677 11.8677 11.9674 11.9674 12.0200 12.0200 12.1187 12.1187 12.1673 12.1673 12.2223 12.2223 12.3635 12.3635 12.4389 12.4389 12.5279 12.5279 12.7151 12.7151 12.7739 12.7739 12.8107 12.8107 12.9008 12.9008 13.1141 13.1141 13.2884 13.2884 13.5156 13.5156 13.6088 13.6088 13.6855 13.6855 13.8964 13.8964 14.0199 14.0199 14.1874 14.1874 14.2137 14.2137 14.4931 14.4931 14.6559 14.6559 14.7653 14.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.8987 0.8987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9305 ev ! total energy = -1289.33908817 Ry Harris-Foulkes estimate = -1289.33908817 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -688.02605086 Ry hartree contribution = 394.42364802 Ry xc contribution = -187.56817329 Ry ewald contribution = -808.16792317 Ry smearing contrib. (-TS) = -0.00058886 Ry convergence has been achieved in 25 iterations Writing output data file Zr2V3Ru.save init_run : 8.83s CPU 9.02s WALL ( 1 calls) electrons : 516.18s CPU 523.74s WALL ( 1 calls) Called by init_run: wfcinit : 8.24s CPU 8.34s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 451.16s CPU 455.53s WALL ( 25 calls) sum_band : 60.70s CPU 62.49s WALL ( 25 calls) v_of_rho : 0.38s CPU 0.39s WALL ( 26 calls) v_h : 0.03s CPU 0.04s WALL ( 26 calls) v_xc : 0.35s CPU 0.35s WALL ( 26 calls) newd : 3.30s CPU 4.70s WALL ( 26 calls) mix_rho : 0.41s CPU 0.41s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.63s WALL ( 867 calls) cegterg : 439.30s CPU 443.45s WALL ( 425 calls) Called by sum_band: sum_band:bec : 3.30s CPU 3.30s WALL ( 425 calls) addusdens : 1.57s CPU 2.78s WALL ( 25 calls) Called by *egterg: h_psi : 272.06s CPU 274.99s WALL ( 1960 calls) s_psi : 15.76s CPU 15.69s WALL ( 1960 calls) g_psi : 0.26s CPU 0.30s WALL ( 1518 calls) cdiaghg : 115.40s CPU 115.74s WALL ( 1943 calls) cegterg:over : 17.62s CPU 17.60s WALL ( 1518 calls) cegterg:upda : 12.03s CPU 12.07s WALL ( 1518 calls) cegterg:last : 4.68s CPU 4.72s WALL ( 426 calls) cdiaghg:chol : 4.52s CPU 4.44s WALL ( 1943 calls) cdiaghg:inve : 3.45s CPU 3.65s WALL ( 1943 calls) cdiaghg:para : 8.16s CPU 8.03s WALL ( 3886 calls) Called by h_psi: h_psi:vloc : 238.99s CPU 241.77s WALL ( 1960 calls) h_psi:vnl : 32.61s CPU 32.79s WALL ( 1960 calls) add_vuspsi : 15.65s CPU 15.79s WALL ( 1960 calls) General routines calbec : 23.32s CPU 23.37s WALL ( 2385 calls) fft : 1.35s CPU 1.32s WALL ( 790 calls) ffts : 0.14s CPU 0.16s WALL ( 204 calls) fftw : 275.79s CPU 278.56s WALL ( 785088 calls) interpolate : 0.44s CPU 0.44s WALL ( 204 calls) Parallel routines fft_scatter : 186.51s CPU 188.64s WALL ( 786082 calls) PWSCF : 8m57.65s CPU 9m 8.69s WALL This run was terminated on: 9:33:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=