Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 2: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 41 11 3527 1674 253 Max 68 42 13 3534 1700 258 Sum 2431 1507 433 127055 60883 9213 bravais-lattice index = 14 lattice parameter (alat) = 9.5915 a.u. unit-cell volume = 993.2117 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.591493 celldm(2)= 1.000000 celldm(3)= 1.299728 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 1.299728 ) 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 0.769392 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [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. 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 [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_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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1923479), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3846958), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1923479), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3846958), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1923479), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3846958), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1923479), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3846958), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1923479), wk = 0.0416667 k( 15) = ( 0.1666667 0.2886751 -0.3846958), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1923479), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3846958), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1923479), wk = 0.0138889 k( 21) = ( 0.3333333 0.5773503 -0.3846958), wk = 0.0138889 k( 22) = ( -0.1666667 -0.2886751 0.1923479), wk = 0.0416667 k( 23) = ( -0.1666667 -0.4811252 0.1923479), wk = 0.0833333 k( 24) = ( -0.3333333 -0.5773503 0.1923479), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( -0.1666667 -0.1666667 0.2500000), wk = 0.0416667 k( 23) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0833333 k( 24) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0138889 Dense grid: 127055 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 60883 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 432, 106) NL pseudopotentials 0.86 Mb ( 216, 262) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3529) G-vector shells 0.01 Mb ( 1748) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 432, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.85 Mb ( 262, 2, 106) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 87.95938, renormalised to 88.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 16.5 secs total energy = -620.42893218 Ry Harris-Foulkes estimate = -622.76718908 Ry estimated scf accuracy < 3.19303032 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 5.1 total cpu time spent up to now is 28.8 secs total energy = -621.40442168 Ry Harris-Foulkes estimate = -623.11229721 Ry estimated scf accuracy < 3.63020156 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 3.8 total cpu time spent up to now is 36.5 secs total energy = -621.65516218 Ry Harris-Foulkes estimate = -621.80022178 Ry estimated scf accuracy < 0.33995757 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 4.6 total cpu time spent up to now is 48.7 secs total energy = -622.10686952 Ry Harris-Foulkes estimate = -622.18706524 Ry estimated scf accuracy < 0.26596369 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -622.08066546 Ry Harris-Foulkes estimate = -622.11422521 Ry estimated scf accuracy < 0.10478972 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 62.5 secs total energy = -622.10967599 Ry Harris-Foulkes estimate = -622.11005443 Ry estimated scf accuracy < 0.00108953 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 8.0 total cpu time spent up to now is 81.6 secs total energy = -622.11086038 Ry Harris-Foulkes estimate = -622.11086219 Ry estimated scf accuracy < 0.00006218 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 91.4 secs total energy = -622.11086194 Ry Harris-Foulkes estimate = -622.11092539 Ry estimated scf accuracy < 0.00025343 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 3.2 total cpu time spent up to now is 99.0 secs total energy = -622.11083548 Ry Harris-Foulkes estimate = -622.11087065 Ry estimated scf accuracy < 0.00009805 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 3.2 total cpu time spent up to now is 107.9 secs total energy = -622.11085595 Ry Harris-Foulkes estimate = -622.11085563 Ry estimated scf accuracy < 0.00000241 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 4.3 total cpu time spent up to now is 116.3 secs total energy = -622.11085609 Ry Harris-Foulkes estimate = -622.11085659 Ry estimated scf accuracy < 0.00000265 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 1.2 total cpu time spent up to now is 122.5 secs total energy = -622.11085568 Ry Harris-Foulkes estimate = -622.11085616 Ry estimated scf accuracy < 0.00000165 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.4 total cpu time spent up to now is 130.1 secs total energy = -622.11085580 Ry Harris-Foulkes estimate = -622.11085586 Ry estimated scf accuracy < 0.00000036 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 2.8 total cpu time spent up to now is 137.2 secs total energy = -622.11085574 Ry Harris-Foulkes estimate = -622.11085582 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 3.7 total cpu time spent up to now is 146.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -65.7582 -65.7582 -65.7531 -65.7531 -32.7134 -32.7134 -32.6952 -32.6952 -32.4353 -32.4353 -32.4147 -32.4147 -32.4111 -32.4111 -32.4033 -32.4033 -21.7878 -21.7878 -21.3420 -21.3420 -12.2869 -12.2869 -10.9031 -10.9031 -10.7765 -10.7765 -9.8597 -9.8597 -9.8540 -9.8540 -9.7255 -9.7255 -9.7192 -9.7192 -5.8593 -5.8593 -5.6830 -5.6830 -5.1099 -5.1099 -4.7671 -4.7671 -4.7416 -4.7416 -4.6082 -4.6082 -0.8459 -0.8459 0.9960 0.9960 2.4851 2.4851 2.4855 2.4855 2.6027 2.6027 2.6135 2.6135 2.8244 2.8244 3.0560 3.0560 3.7229 3.7229 3.7240 3.7240 4.4887 4.4887 5.2367 5.2367 5.2545 5.2545 5.4970 5.4970 5.5333 5.5333 5.5476 5.5476 6.1055 6.1055 6.1131 6.1131 6.1457 6.1457 6.4519 6.4519 6.4662 6.4662 11.7730 11.7730 13.9475 13.9475 15.0888 15.0888 15.1044 15.1044 15.2011 15.2011 15.2052 15.2052 15.3584 15.3584 15.3738 15.3738 16.5465 16.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7554 PWs) bands (ev): -65.7582 -65.7582 -65.7531 -65.7531 -32.7133 -32.7133 -32.6951 -32.6951 -32.4352 -32.4352 -32.4146 -32.4146 -32.4110 -32.4110 -32.4032 -32.4032 -21.7877 -21.7877 -21.3420 -21.3420 -12.2329 -12.2329 -11.2547 -11.2547 -10.4559 -10.4559 -9.8586 -9.8586 -9.8527 -9.8527 -9.7259 -9.7259 -9.7198 -9.7198 -5.8626 -5.8626 -5.6864 -5.6864 -5.1291 -5.1291 -4.7689 -4.7689 -4.7445 -4.7445 -4.6083 -4.6083 -1.0179 -1.0179 1.3219 1.3219 2.1904 2.1904 2.1984 2.1984 2.5297 2.5297 2.9826 2.9826 2.9827 2.9827 3.4082 3.4082 3.8647 3.8647 3.8695 3.8695 4.5847 4.5847 5.0102 5.0102 5.0233 5.0233 5.3893 5.3893 5.5345 5.5345 5.5501 5.5501 5.7661 5.7661 6.1071 6.1071 6.1187 6.1187 6.3803 6.3803 6.3934 6.3934 12.2414 12.2414 13.8620 13.8620 14.6837 14.6837 15.1983 15.1983 15.2040 15.2040 15.3267 15.3267 15.4819 15.4819 15.4957 15.4957 16.6397 16.6424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3847 ( 7650 PWs) bands (ev): -65.7582 -65.7582 -65.7531 -65.7531 -32.7134 -32.7134 -32.6952 -32.6952 -32.4353 -32.4353 -32.4147 -32.4147 -32.4110 -32.4110 -32.4033 -32.4033 -21.7876 -21.7876 -21.3419 -21.3419 -12.1628 -12.1628 -11.4569 -11.4569 -10.3008 -10.3008 -9.8575 -9.8575 -9.8515 -9.8515 -9.7263 -9.7263 -9.7204 -9.7204 -5.8659 -5.8659 -5.6898 -5.6898 -5.1490 -5.1490 -4.7707 -4.7707 -4.7471 -4.7471 -4.6085 -4.6085 -1.1613 -1.1613 1.8799 1.8799 2.0288 2.0288 2.0655 2.0655 2.0745 2.0745 3.1817 3.1817 3.1861 3.1861 3.8152 3.8152 4.1458 4.1458 4.1564 4.1564 4.6512 4.6512 4.6597 4.6597 4.7173 4.7173 5.2452 5.2452 5.2899 5.2899 5.5300 5.5300 5.5457 5.5457 6.1517 6.1517 6.1698 6.1698 6.2712 6.2712 6.2801 6.2801 13.2209 13.2209 13.2269 13.2269 14.3402 14.3402 15.2123 15.2123 15.2184 15.2184 15.5722 15.5722 15.5831 15.5831 15.5857 15.5857 16.7687 16.7738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7598 PWs) bands (ev): -65.7579 -65.7579 -65.7534 -65.7534 -32.7123 -32.7123 -32.6963 -32.6963 -32.4340 -32.4340 -32.4157 -32.4157 -32.4107 -32.4107 -32.4037 -32.4037 -21.7620 -21.7620 -21.3691 -21.3691 -12.2814 -12.2814 -10.8527 -10.8527 -10.7376 -10.7376 -9.9263 -9.9263 -9.8931 -9.8931 -9.7532 -9.7532 -9.7295 -9.7295 -5.8583 -5.8583 -5.6817 -5.6817 -5.0838 -5.0838 -4.7942 -4.7942 -4.7235 -4.7235 -4.5890 -4.5890 -0.8620 -0.8620 1.0664 1.0664 2.3240 2.3240 2.4501 2.4501 2.5847 2.5847 2.6289 2.6289 3.0510 3.0510 3.2675 3.2675 3.7406 3.7406 3.8374 3.8374 4.7021 4.7021 4.9439 4.9439 5.1731 5.1731 5.3390 5.3390 5.5823 5.5823 5.6641 5.6641 6.0374 6.0374 6.0422 6.0422 6.1250 6.1250 6.2445 6.2445 6.4327 6.4327 12.2509 12.2509 14.1909 14.1909 14.3000 14.3000 14.7552 14.7552 15.2469 15.2469 15.3687 15.3687 15.9895 15.9895 16.0232 16.0232 16.0933 16.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7612 PWs) bands (ev): -65.7579 -65.7579 -65.7534 -65.7534 -32.7124 -32.7124 -32.6963 -32.6963 -32.4340 -32.4340 -32.4158 -32.4158 -32.4106 -32.4106 -32.4038 -32.4038 -21.7619 -21.7619 -21.3691 -21.3691 -12.2320 -12.2320 -11.1948 -11.1948 -10.4235 -10.4235 -9.9314 -9.9314 -9.8820 -9.8820 -9.7550 -9.7550 -9.7351 -9.7351 -5.8603 -5.8603 -5.6831 -5.6831 -5.1002 -5.1002 -4.7950 -4.7950 -4.7254 -4.7254 -4.5891 -4.5891 -0.9970 -0.9970 1.3202 1.3202 2.1311 2.1311 2.2226 2.2226 2.5713 2.5713 2.8842 2.8842 3.1301 3.1301 3.5732 3.5732 3.8589 3.8589 3.9611 3.9611 4.7042 4.7042 4.7844 4.7844 5.0350 5.0350 5.2951 5.2951 5.5740 5.5740 5.5907 5.5907 5.8120 5.8120 5.9433 5.9433 6.1121 6.1121 6.2418 6.2418 6.4007 6.4007 12.6491 12.6491 14.1397 14.1397 14.3998 14.3998 14.7915 14.7915 15.0069 15.0069 15.3097 15.3097 15.8593 15.8593 16.0320 16.0320 16.1584 16.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3847 ( 7608 PWs) bands (ev): -65.7579 -65.7579 -65.7534 -65.7534 -32.7123 -32.7123 -32.6963 -32.6963 -32.4340 -32.4340 -32.4158 -32.4158 -32.4106 -32.4106 -32.4037 -32.4037 -21.7618 -21.7618 -21.3691 -21.3691 -12.1700 -12.1700 -11.3856 -11.3856 -10.2722 -10.2722 -9.9353 -9.9353 -9.8726 -9.8726 -9.7521 -9.7521 -9.7455 -9.7455 -5.8622 -5.8622 -5.6846 -5.6846 -5.1171 -5.1171 -4.7958 -4.7958 -4.7271 -4.7271 -4.5892 -4.5892 -1.1140 -1.1140 1.6682 1.6682 1.9813 1.9813 2.0698 2.0698 2.3847 2.3847 3.1150 3.1150 3.2281 3.2281 3.8712 3.8712 4.1065 4.1065 4.1598 4.1598 4.5525 4.5525 4.6031 4.6031 4.9323 4.9323 5.1114 5.1114 5.5036 5.5036 5.5686 5.5686 5.6032 5.6032 5.9105 5.9105 6.0695 6.0695 6.2890 6.2890 6.3160 6.3160 13.5064 13.5064 13.5491 13.5491 14.5417 14.5417 14.7204 14.7204 14.8346 14.8346 15.3737 15.3737 15.8063 15.8063 16.0549 16.0549 16.1781 16.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7588 PWs) bands (ev): -65.7571 -65.7571 -65.7542 -65.7542 -32.7097 -32.7097 -32.6992 -32.6992 -32.4307 -32.4307 -32.4186 -32.4186 -32.4101 -32.4101 -32.4047 -32.4047 -21.6950 -21.6950 -21.4386 -21.4386 -12.2734 -12.2734 -10.7347 -10.7347 -10.6258 -10.6258 -10.0888 -10.0888 -9.9551 -9.9551 -9.8437 -9.8437 -9.7513 -9.7513 -5.8939 -5.8939 -5.5859 -5.5859 -5.0287 -5.0287 -4.8603 -4.8603 -4.7658 -4.7658 -4.5303 -4.5303 -0.8865 -0.8865 1.2258 1.2258 2.1958 2.1958 2.4968 2.4968 2.6115 2.6115 2.6202 2.6202 3.5096 3.5096 3.5222 3.5222 3.8319 3.8319 4.1650 4.1650 4.2639 4.2639 4.7916 4.7916 4.9472 4.9472 5.0025 5.0025 5.7282 5.7282 5.8960 5.8960 5.9348 5.9348 5.9780 5.9780 5.9903 5.9903 6.1092 6.1092 6.3728 6.3728 13.2189 13.2189 13.4511 13.4511 14.5578 14.5578 14.7080 14.7080 15.2525 15.2525 15.5721 15.5721 15.5877 15.5877 16.0357 16.0357 16.1065 16.1065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7594 PWs) bands (ev): -65.7571 -65.7571 -65.7542 -65.7542 -32.7097 -32.7097 -32.6992 -32.6992 -32.4307 -32.4307 -32.4186 -32.4186 -32.4101 -32.4101 -32.4047 -32.4047 -21.6949 -21.6949 -21.4386 -21.4386 -12.2332 -12.2332 -11.0429 -11.0429 -10.3416 -10.3416 -10.1102 -10.1102 -9.9345 -9.9345 -9.8250 -9.8250 -9.7723 -9.7723 -5.8939 -5.8939 -5.5832 -5.5832 -5.0378 -5.0378 -4.8597 -4.8597 -4.7655 -4.7655 -4.5314 -4.5314 -0.9522 -0.9522 1.3634 1.3634 2.1389 2.1389 2.2388 2.2388 2.5885 2.5885 2.8535 2.8535 3.3283 3.3283 3.7913 3.7913 3.9806 3.9806 4.2022 4.2022 4.3128 4.3128 4.7522 4.7522 4.8012 4.8012 5.0683 5.0683 5.6062 5.6062 5.7683 5.7683 5.7851 5.7851 5.8869 5.8869 6.0948 6.0948 6.2631 6.2631 6.3692 6.3692 13.4458 13.4458 13.6193 13.6193 14.5491 14.5491 14.6229 14.6229 15.1868 15.1868 15.3609 15.3609 15.5333 15.5333 15.8345 15.8345 16.1864 16.1864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3847 ( 7612 PWs) bands (ev): -65.7571 -65.7571 -65.7542 -65.7542 -32.7097 -32.7097 -32.6992 -32.6992 -32.4307 -32.4307 -32.4186 -32.4186 -32.4101 -32.4101 -32.4047 -32.4047 -21.6949 -21.6949 -21.4385 -21.4385 -12.1863 -12.1863 -11.2095 -11.2095 -10.2011 -10.2011 -10.1333 -10.1333 -9.9079 -9.9079 -9.8072 -9.8072 -9.8012 -9.8012 -5.8940 -5.8940 -5.5806 -5.5806 -5.0470 -5.0470 -4.8589 -4.8589 -4.7653 -4.7653 -4.5325 -4.5325 -1.0143 -1.0143 1.5881 1.5881 1.8626 1.8626 2.2047 2.2047 2.6648 2.6648 3.0351 3.0351 3.0609 3.0609 4.0976 4.0976 4.1257 4.1257 4.1827 4.1827 4.5071 4.5071 4.5362 4.5362 4.7251 4.7251 5.0982 5.0982 5.4980 5.4980 5.5772 5.5772 5.7619 5.7619 5.7807 5.7807 6.1786 6.1786 6.3518 6.3518 6.3549 6.3549 13.6787 13.6787 14.0227 14.0227 14.2958 14.2958 14.5248 14.5248 15.1195 15.1195 15.2128 15.2128 15.4983 15.4983 15.7699 15.7699 15.8311 15.8311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7580 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4282 -32.4282 -32.4209 -32.4209 -32.4098 -32.4098 -32.4052 -32.4052 -21.6410 -21.6410 -21.4940 -21.4940 -12.2708 -12.2708 -10.6618 -10.6618 -10.5265 -10.5265 -10.2104 -10.2104 -9.9803 -9.9803 -9.9092 -9.9092 -9.7635 -9.7635 -5.9193 -5.9193 -5.4849 -5.4849 -4.9761 -4.9761 -4.9486 -4.9486 -4.8139 -4.8139 -4.4950 -4.4950 -0.8952 -0.8952 1.2956 1.2956 2.2458 2.2458 2.5283 2.5283 2.6205 2.6205 2.6993 2.6993 3.6264 3.6264 3.7275 3.7275 3.7804 3.7804 3.9773 3.9773 4.4016 4.4016 4.5223 4.5223 4.8609 4.8609 4.9298 4.9298 5.6500 5.6500 5.7934 5.7934 5.9655 5.9655 6.0278 6.0278 6.1263 6.1263 6.1352 6.1352 6.3403 6.3403 12.9216 12.9216 14.1812 14.1812 14.5342 14.5342 14.9049 14.9049 14.9420 14.9420 15.4819 15.4819 15.4968 15.4968 15.7761 15.7761 16.0647 16.0647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7620 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4282 -32.4282 -32.4209 -32.4209 -32.4098 -32.4098 -32.4052 -32.4052 -21.6409 -21.6409 -21.4939 -21.4939 -12.2354 -12.2354 -10.9366 -10.9366 -10.2768 -10.2768 -10.2403 -10.2403 -9.9578 -9.9578 -9.8762 -9.8762 -9.7896 -9.7896 -5.9186 -5.9186 -5.4805 -5.4805 -4.9751 -4.9751 -4.9537 -4.9537 -4.8126 -4.8126 -4.4965 -4.4965 -0.9285 -0.9285 1.3874 1.3874 2.1841 2.1841 2.3785 2.3785 2.4873 2.4873 2.9513 2.9513 3.2361 3.2361 3.8418 3.8418 4.0928 4.0928 4.1597 4.1597 4.4147 4.4147 4.6129 4.6129 4.6305 4.6305 4.9917 4.9917 5.5049 5.5049 5.6950 5.6950 5.8750 5.8750 5.9497 5.9497 6.2491 6.2491 6.3007 6.3007 6.3517 6.3517 13.0907 13.0907 14.1924 14.1924 14.4844 14.4844 14.9676 14.9676 14.9830 14.9830 15.1345 15.1345 15.3158 15.3158 16.0078 16.0078 16.0717 16.0717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.3847 ( 7608 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4282 -32.4282 -32.4209 -32.4209 -32.4098 -32.4098 -32.4052 -32.4052 -21.6408 -21.6408 -21.4939 -21.4939 -12.1953 -12.1953 -11.0896 -11.0896 -10.2656 -10.2656 -10.1527 -10.1527 -9.9248 -9.9248 -9.8480 -9.8480 -9.8266 -9.8266 -5.9179 -5.9179 -5.4760 -5.4760 -4.9734 -4.9734 -4.9595 -4.9595 -4.8113 -4.8113 -4.4978 -4.4978 -0.9620 -0.9620 1.5981 1.5981 1.8077 1.8077 2.4382 2.4382 2.7163 2.7163 2.7653 2.7653 3.0818 3.0818 4.1056 4.1056 4.1349 4.1349 4.2377 4.2377 4.4677 4.4677 4.4715 4.4715 4.7939 4.7939 5.0178 5.0178 5.3177 5.3177 5.5148 5.5148 5.8089 5.8089 5.9398 5.9398 6.3082 6.3082 6.3668 6.3668 6.4469 6.4469 13.2807 13.2807 14.2115 14.2115 14.4393 14.4393 14.7503 14.7503 15.0920 15.0920 15.1194 15.1194 15.2914 15.2914 15.5465 15.5465 16.3148 16.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7622 PWs) bands (ev): -65.7574 -65.7574 -65.7539 -65.7539 -32.7105 -32.7105 -32.6983 -32.6983 -32.4318 -32.4318 -32.4175 -32.4175 -32.4106 -32.4106 -32.4043 -32.4043 -21.7147 -21.7147 -21.4183 -21.4183 -12.2753 -12.2753 -10.7676 -10.7676 -10.6612 -10.6612 -10.0236 -10.0236 -9.9584 -9.9584 -9.8085 -9.8085 -9.7534 -9.7534 -5.8727 -5.8727 -5.6275 -5.6275 -5.0468 -5.0468 -4.8362 -4.8362 -4.7625 -4.7625 -4.5354 -4.5354 -0.8810 -0.8810 1.2124 1.2124 2.2025 2.2025 2.4057 2.4057 2.5543 2.5543 2.7254 2.7254 3.3348 3.3348 3.5094 3.5094 3.7447 3.7447 4.1121 4.1121 4.4414 4.4414 4.9166 4.9166 4.9443 4.9443 5.0608 5.0608 5.7270 5.7270 5.8891 5.8891 5.9420 5.9420 5.9782 5.9782 5.9907 5.9907 6.1065 6.1065 6.3970 6.3970 12.9928 12.9928 13.7821 13.7821 14.1546 14.1546 14.5828 14.5828 15.1959 15.1959 15.7498 15.7498 15.8658 15.8658 15.9620 15.9620 16.3868 16.3868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7600 PWs) bands (ev): -65.7574 -65.7574 -65.7539 -65.7539 -32.7105 -32.7105 -32.6983 -32.6983 -32.4317 -32.4317 -32.4174 -32.4174 -32.4106 -32.4106 -32.4043 -32.4043 -21.7146 -21.7146 -21.4182 -21.4182 -12.2332 -12.2332 -11.0850 -11.0850 -10.3674 -10.3674 -10.0210 -10.0210 -9.9411 -9.9411 -9.8164 -9.8164 -9.7726 -9.7726 -5.8683 -5.8683 -5.6279 -5.6279 -5.0568 -5.0568 -4.8338 -4.8338 -4.7623 -4.7623 -4.5349 -4.5349 -0.9443 -0.9443 1.3142 1.3142 2.1945 2.1945 2.2447 2.2447 2.5600 2.5600 2.7725 2.7725 3.2640 3.2640 3.7490 3.7490 3.8109 3.8109 4.1773 4.1773 4.3859 4.3859 4.8172 4.8172 4.9272 4.9272 5.1438 5.1438 5.6890 5.6890 5.7445 5.7445 5.7684 5.7684 5.9169 5.9169 5.9901 5.9901 6.2825 6.2825 6.4688 6.4688 13.2408 13.2408 13.9011 13.9011 14.2491 14.2491 14.4263 14.4263 14.9194 14.9194 15.5246 15.5246 15.7341 15.7341 15.7563 15.7563 16.2649 16.2649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.3847 ( 7608 PWs) bands (ev): -65.7574 -65.7574 -65.7539 -65.7539 -32.7105 -32.7105 -32.6983 -32.6983 -32.4317 -32.4317 -32.4174 -32.4174 -32.4106 -32.4106 -32.4043 -32.4043 -21.7146 -21.7146 -21.4182 -21.4182 -12.1822 -12.1822 -11.2603 -11.2603 -10.2218 -10.2218 -10.0525 -10.0525 -9.9327 -9.9327 -9.7878 -9.7878 -9.7813 -9.7813 -5.8720 -5.8720 -5.6258 -5.6258 -5.0692 -5.0692 -4.8345 -4.8345 -4.7638 -4.7638 -4.5367 -4.5367 -1.0383 -1.0383 1.5951 1.5951 2.0105 2.0105 2.0196 2.0196 2.6170 2.6170 3.0580 3.0580 3.1385 3.1385 3.9847 3.9847 4.0314 4.0314 4.3080 4.3080 4.4743 4.4743 4.5595 4.5595 4.7979 4.7979 5.1142 5.1142 5.5498 5.5498 5.6546 5.6546 5.6853 5.6853 5.7560 5.7560 6.1104 6.1104 6.3047 6.3047 6.3785 6.3785 13.8697 13.8697 13.9930 13.9930 14.1324 14.1324 14.3488 14.3488 14.9643 14.9643 15.2843 15.2843 15.6554 15.6554 15.8008 15.8008 16.1497 16.1497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7600 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4286 -32.4286 -32.4197 -32.4197 -32.4113 -32.4113 -32.4044 -32.4044 -21.6413 -21.6413 -21.4936 -21.4936 -12.2720 -12.2720 -10.6657 -10.6657 -10.5383 -10.5383 -10.1569 -10.1569 -10.0225 -10.0225 -9.8800 -9.8800 -9.7876 -9.7876 -5.8950 -5.8950 -5.4857 -5.4857 -5.0304 -5.0304 -4.9197 -4.9197 -4.8450 -4.8450 -4.4669 -4.4669 -0.8938 -0.8938 1.4183 1.4183 2.1988 2.1988 2.4017 2.4017 2.5726 2.5726 2.8247 2.8247 3.4172 3.4172 3.6502 3.6502 3.8322 3.8322 4.0807 4.0807 4.2882 4.2882 4.7026 4.7026 4.8500 4.8500 5.0025 5.0025 5.7023 5.7023 5.7845 5.7845 5.9412 5.9412 6.0156 6.0156 6.1170 6.1170 6.1226 6.1226 6.3791 6.3791 13.1617 13.1617 13.9468 13.9468 14.0460 14.0460 14.5631 14.5631 14.9636 14.9636 15.4984 15.4984 15.8016 15.8016 16.0456 16.0456 16.2190 16.2190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7593 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4286 -32.4286 -32.4197 -32.4197 -32.4113 -32.4113 -32.4044 -32.4044 -21.6412 -21.6412 -21.4936 -21.4936 -12.2374 -12.2374 -10.9364 -10.9364 -10.2925 -10.2925 -10.1685 -10.1685 -9.9943 -9.9943 -9.8705 -9.8705 -9.8201 -9.8201 -5.8886 -5.8886 -5.4824 -5.4824 -5.0306 -5.0306 -4.9177 -4.9177 -4.8408 -4.8408 -4.4671 -4.4671 -0.8891 -0.8891 1.3969 1.3969 2.2290 2.2290 2.3681 2.3681 2.6150 2.6150 2.7674 2.7674 2.9779 2.9779 3.6752 3.6752 3.9135 3.9135 4.2087 4.2087 4.5009 4.5009 4.7454 4.7454 4.8540 4.8540 5.0377 5.0377 5.4810 5.4810 5.6230 5.6230 5.9329 5.9329 5.9634 5.9634 6.3118 6.3118 6.3817 6.3817 6.4500 6.4500 13.3107 13.3107 13.8662 13.8662 14.0711 14.0711 14.5111 14.5111 14.7076 14.7076 15.2425 15.2425 15.3067 15.3067 16.1652 16.1652 16.3605 16.3605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.3847 ( 7604 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4286 -32.4286 -32.4197 -32.4197 -32.4114 -32.4114 -32.4044 -32.4044 -21.6411 -21.6411 -21.4935 -21.4935 -12.1964 -12.1964 -11.0970 -11.0970 -10.2046 -10.2046 -10.1562 -10.1562 -10.0036 -10.0036 -9.8343 -9.8343 -9.8116 -9.8116 -5.8904 -5.8904 -5.4800 -5.4800 -5.0332 -5.0332 -4.9237 -4.9237 -4.8442 -4.8442 -4.4680 -4.4680 -0.9558 -0.9558 1.6155 1.6155 1.9360 1.9360 2.2382 2.2382 2.5910 2.5910 3.0214 3.0214 3.0960 3.0960 3.8365 3.8365 3.9426 3.9426 4.3938 4.3938 4.4862 4.4862 4.6210 4.6210 4.7191 4.7191 5.0768 5.0768 5.3795 5.3795 5.5810 5.5810 5.7418 5.7418 5.9541 5.9541 6.3431 6.3431 6.3911 6.3911 6.4193 6.4193 13.4602 13.4602 14.1026 14.1026 14.1216 14.1216 14.4894 14.4894 14.8483 14.8483 15.2181 15.2181 15.4532 15.4532 15.8444 15.8444 16.0842 16.0842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7632 PWs) bands (ev): -65.7557 -65.7557 -65.7557 -65.7557 -32.7050 -32.7050 -32.7040 -32.7040 -32.4276 -32.4276 -32.4194 -32.4194 -32.4132 -32.4132 -32.4040 -32.4040 -21.5678 -21.5678 -21.5677 -21.5677 -12.2726 -12.2726 -10.6302 -10.6302 -10.4818 -10.4818 -10.1312 -10.1312 -10.1273 -10.1273 -9.8553 -9.8553 -9.8504 -9.8504 -5.8834 -5.8834 -5.3611 -5.3611 -5.1590 -5.1590 -4.9228 -4.9228 -4.8844 -4.8844 -4.4260 -4.4260 -0.8954 -0.8954 1.6785 1.6785 2.2041 2.2041 2.2091 2.2091 2.6160 2.6160 3.0397 3.0397 3.0411 3.0411 3.7374 3.7374 3.8561 3.8561 3.8566 3.8566 4.5629 4.5629 4.5738 4.5738 4.9676 4.9676 4.9738 4.9738 5.6798 5.6798 5.6856 5.6856 5.9009 5.9009 6.1148 6.1148 6.1431 6.1431 6.1439 6.1439 6.4260 6.4260 13.1995 13.1995 13.9321 13.9321 13.9349 13.9349 14.2028 14.2028 15.3086 15.3086 15.3105 15.3105 15.3481 15.3481 16.2657 16.2657 16.3039 16.3039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7617 PWs) bands (ev): -65.7557 -65.7557 -65.7557 -65.7557 -32.7050 -32.7050 -32.7040 -32.7040 -32.4276 -32.4276 -32.4194 -32.4194 -32.4132 -32.4132 -32.4040 -32.4040 -21.5677 -21.5677 -21.5677 -21.5677 -12.2408 -12.2408 -10.8746 -10.8746 -10.2645 -10.2645 -10.1251 -10.1251 -10.1209 -10.1209 -9.8642 -9.8642 -9.8598 -9.8598 -5.8748 -5.8748 -5.3569 -5.3569 -5.1552 -5.1552 -4.9178 -4.9178 -4.8798 -4.8798 -4.4258 -4.4258 -0.8549 -0.8549 1.5096 1.5096 2.4035 2.4035 2.4116 2.4116 2.4143 2.4143 2.7826 2.7826 2.7893 2.7893 3.6595 3.6595 3.6598 3.6598 4.1196 4.1196 4.8518 4.8518 4.8628 4.8628 4.9045 4.9045 4.9060 4.9060 5.4643 5.4643 5.4729 5.4729 5.9573 5.9573 6.0787 6.0787 6.4417 6.4417 6.4467 6.4467 6.4706 6.4706 13.3288 13.3288 13.8403 13.8403 13.9633 13.9633 13.9663 13.9663 14.8518 14.8518 15.0959 15.0959 15.0981 15.0981 16.3551 16.3551 16.3573 16.3573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.3847 ( 7608 PWs) bands (ev): -65.7557 -65.7557 -65.7557 -65.7557 -32.7050 -32.7050 -32.7040 -32.7040 -32.4276 -32.4276 -32.4194 -32.4194 -32.4132 -32.4132 -32.4040 -32.4040 -21.5676 -21.5676 -21.5676 -21.5676 -12.2025 -12.2025 -11.0341 -11.0341 -10.1542 -10.1542 -10.1495 -10.1495 -10.1320 -10.1320 -9.8325 -9.8325 -9.8281 -9.8281 -5.8752 -5.8752 -5.3571 -5.3571 -5.1547 -5.1547 -4.9251 -4.9251 -4.8867 -4.8867 -4.4260 -4.4260 -0.9212 -0.9212 1.6583 1.6583 2.2115 2.2115 2.2144 2.2144 2.2406 2.2406 3.2073 3.2073 3.2129 3.2129 3.6039 3.6039 3.6080 3.6080 4.3984 4.3984 4.6033 4.6033 4.6044 4.6044 4.9445 4.9445 4.9534 4.9534 5.4933 5.4933 5.5042 5.5042 5.6915 5.6915 6.0664 6.0664 6.4153 6.4153 6.4180 6.4180 6.4821 6.4821 13.4044 13.4044 14.0505 14.0505 14.0608 14.0608 14.0630 14.0630 14.8100 14.8100 15.3256 15.3256 15.3287 15.3287 16.0654 16.0654 16.0690 16.0690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7600 PWs) bands (ev): -65.7574 -65.7574 -65.7539 -65.7539 -32.7105 -32.7105 -32.6983 -32.6983 -32.4317 -32.4317 -32.4175 -32.4175 -32.4106 -32.4106 -32.4043 -32.4043 -21.7146 -21.7146 -21.4182 -21.4182 -12.2323 -12.2323 -11.0896 -11.0896 -10.3638 -10.3638 -10.0509 -10.0509 -9.9516 -9.9516 -9.7805 -9.7805 -9.7611 -9.7611 -5.8764 -5.8764 -5.6253 -5.6253 -5.0589 -5.0589 -4.8370 -4.8370 -4.7641 -4.7641 -4.5372 -4.5372 -0.9808 -0.9808 1.4423 1.4423 2.0090 2.0090 2.2225 2.2225 2.5687 2.5687 3.0256 3.0256 3.2260 3.2260 3.7918 3.7918 3.9141 3.9141 4.2059 4.2059 4.5029 4.5029 4.6213 4.6213 4.9206 4.9206 5.0565 5.0565 5.6314 5.6314 5.7132 5.7132 5.7954 5.7954 5.8633 5.8633 6.1448 6.1448 6.1969 6.1969 6.2750 6.2750 13.3201 13.3201 13.9092 13.9092 14.2495 14.2495 14.5670 14.5670 15.2676 15.2676 15.6184 15.6184 15.6954 15.6954 15.8870 15.8870 16.1452 16.1452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7593 PWs) bands (ev): -65.7565 -65.7565 -65.7548 -65.7548 -32.7075 -32.7075 -32.7014 -32.7014 -32.4286 -32.4286 -32.4197 -32.4197 -32.4113 -32.4113 -32.4044 -32.4044 -21.6412 -21.6412 -21.4936 -21.4936 -12.2356 -12.2356 -10.9508 -10.9508 -10.2807 -10.2807 -10.1878 -10.1878 -10.0291 -10.0291 -9.8421 -9.8421 -9.7809 -9.7809 -5.8968 -5.8968 -5.4834 -5.4834 -5.0330 -5.0330 -4.9257 -4.9257 -4.8484 -4.8484 -4.4678 -4.4678 -0.9588 -0.9588 1.5851 1.5851 2.0822 2.0822 2.2386 2.2386 2.4354 2.4354 3.1057 3.1057 3.5605 3.5605 3.8296 3.8296 3.9762 3.9762 4.0602 4.0602 4.4202 4.4202 4.4350 4.4350 4.6748 4.6748 5.0703 5.0703 5.5943 5.5943 5.7254 5.7254 5.8382 5.8382 5.9677 5.9677 6.1104 6.1104 6.1754 6.1754 6.3660 6.3660 13.2893 13.2893 14.0466 14.0466 14.2104 14.2104 14.6202 14.6202 15.2592 15.2592 15.4467 15.4467 15.8021 15.8021 15.8484 15.8484 15.9693 15.9693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7617 PWs) bands (ev): -65.7557 -65.7557 -65.7557 -65.7557 -32.7050 -32.7050 -32.7040 -32.7040 -32.4276 -32.4276 -32.4194 -32.4194 -32.4132 -32.4132 -32.4040 -32.4040 -21.5677 -21.5677 -21.5677 -21.5677 -12.2381 -12.2381 -10.9007 -10.9007 -10.2349 -10.2349 -10.1585 -10.1585 -10.1545 -10.1545 -9.8248 -9.8248 -9.8201 -9.8201 -5.8839 -5.8839 -5.3613 -5.3613 -5.1586 -5.1586 -4.9300 -4.9300 -4.8912 -4.8912 -4.4262 -4.4262 -0.9578 -0.9578 1.8652 1.8652 2.0947 2.0947 2.0987 2.0987 2.3457 2.3457 3.3685 3.3685 3.3701 3.3701 3.9346 3.9346 3.9483 3.9483 4.0621 4.0621 4.2233 4.2233 4.2249 4.2249 4.9866 4.9866 4.9945 4.9945 5.6569 5.6569 5.7148 5.7148 5.7239 5.7239 6.0890 6.0890 6.0893 6.0893 6.1009 6.1009 6.4426 6.4426 13.2573 13.2573 14.0230 14.0230 14.0251 14.0251 14.5094 14.5094 15.2190 15.2190 15.6734 15.6734 15.6760 15.6760 15.9661 15.9661 15.9689 15.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0586 ev ! total energy = -622.11085579 Ry Harris-Foulkes estimate = -622.11085579 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -284.04199013 Ry hartree contribution = 184.50957623 Ry xc contribution = -124.00610074 Ry ewald contribution = -398.57234115 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K2Mg2Si2O7.save init_run : 2.93s CPU 3.09s WALL ( 1 calls) electrons : 137.43s CPU 140.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 2.47s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 119.24s CPU 120.63s WALL ( 15 calls) sum_band : 16.16s CPU 17.06s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.10s WALL ( 16 calls) newd : 1.86s CPU 2.82s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.41s WALL ( 744 calls) cegterg : 114.76s CPU 115.93s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.12s WALL ( 360 calls) addusdens : 1.20s CPU 1.96s WALL ( 15 calls) Called by *egterg: h_psi : 61.72s CPU 62.49s WALL ( 1712 calls) s_psi : 5.97s CPU 5.91s WALL ( 1712 calls) g_psi : 0.22s CPU 0.17s WALL ( 1328 calls) cdiaghg : 33.10s CPU 33.48s WALL ( 1688 calls) cegterg:over : 5.28s CPU 5.32s WALL ( 1328 calls) cegterg:upda : 4.79s CPU 4.78s WALL ( 1328 calls) cegterg:last : 1.63s CPU 1.59s WALL ( 362 calls) cdiaghg:chol : 2.00s CPU 2.04s WALL ( 1688 calls) cdiaghg:inve : 1.65s CPU 1.57s WALL ( 1688 calls) cdiaghg:para : 2.75s CPU 2.76s WALL ( 3376 calls) Called by h_psi: h_psi:vloc : 48.24s CPU 49.08s WALL ( 1712 calls) h_psi:vnl : 13.14s CPU 13.11s WALL ( 1712 calls) add_vuspsi : 6.65s CPU 6.58s WALL ( 1712 calls) General routines calbec : 8.89s CPU 8.94s WALL ( 2072 calls) fft : 0.26s CPU 0.26s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 52.70s CPU 53.72s WALL ( 485000 calls) interpolate : 0.10s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 19.37s CPU 19.70s WALL ( 485604 calls) PWSCF : 2m25.62s CPU 2m30.72s WALL This run was terminated on: 20: 4:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=