Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:33 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 237 103 28 11856 3371 496 Max 238 104 29 11859 3405 499 Sum 8567 3723 1033 426877 122039 17917 bravais-lattice index = 14 lattice parameter (alat) = 20.8626 a.u. unit-cell volume = 2895.1470 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 20.862575 celldm(2)= 0.583333 celldm(3)= 0.595109 celldm(4)= 0.395546 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.583333 0.000000 ) a(3) = ( 0.000000 0.235393 0.546575 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.714286 -0.738288 ) b(3) = ( 0.000000 0.000000 1.829574 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cl 7.00 35.45300 Cl( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2916667 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2916667 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.4573934), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.9147868), wk = 0.0208333 k( 4) = ( 0.0000000 0.4285714 -0.1845720), wk = 0.0416667 k( 5) = ( 0.0000000 0.4285714 0.2728214), wk = 0.0416667 k( 6) = ( 0.0000000 0.4285714 -1.0993588), wk = 0.0416667 k( 7) = ( 0.0000000 0.4285714 -0.6419654), wk = 0.0416667 k( 8) = ( 0.0000000 -0.8571429 0.3691440), wk = 0.0208333 k( 9) = ( 0.0000000 -0.8571429 0.8265374), wk = 0.0416667 k( 10) = ( 0.0000000 -0.8571429 -0.5456428), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.4573934), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.9147868), wk = 0.0416667 k( 14) = ( 0.3333333 0.4285714 -0.1845720), wk = 0.0833333 k( 15) = ( 0.3333333 0.4285714 0.2728214), wk = 0.0833333 k( 16) = ( 0.3333333 0.4285714 -1.0993588), wk = 0.0833333 k( 17) = ( 0.3333333 0.4285714 -0.6419654), wk = 0.0833333 k( 18) = ( 0.3333333 -0.8571429 0.3691440), wk = 0.0416667 k( 19) = ( 0.3333333 -0.8571429 0.8265374), wk = 0.0833333 k( 20) = ( 0.3333333 -0.8571429 -0.5456428), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 426877 G-vectors FFT dimensions: ( 144, 80, 81) Smooth grid: 122039 G-vectors FFT dimensions: ( 96, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.05 Mb ( 872, 154) NL pseudopotentials 3.62 Mb ( 436, 544) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.09 Mb ( 11858) G-vector shells 0.09 Mb ( 11528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.20 Mb ( 872, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.56 Mb ( 544, 2, 154) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 127.99948, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 102.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.6 secs total energy = -754.06838430 Ry Harris-Foulkes estimate = -756.49971228 Ry estimated scf accuracy < 2.95328942 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.1 total cpu time spent up to now is 69.8 secs total energy = -754.17681186 Ry Harris-Foulkes estimate = -758.03861323 Ry estimated scf accuracy < 9.44661279 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 95.6 secs total energy = -755.84711682 Ry Harris-Foulkes estimate = -755.96003477 Ry estimated scf accuracy < 0.26957285 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 123.7 secs total energy = -755.91803439 Ry Harris-Foulkes estimate = -755.92449836 Ry estimated scf accuracy < 0.01749255 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 7.0 total cpu time spent up to now is 160.4 secs total energy = -755.92219118 Ry Harris-Foulkes estimate = -755.92534939 Ry estimated scf accuracy < 0.00666845 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 2.8 total cpu time spent up to now is 187.5 secs total energy = -755.92367171 Ry Harris-Foulkes estimate = -755.92415835 Ry estimated scf accuracy < 0.00096307 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 2.3 total cpu time spent up to now is 212.2 secs total energy = -755.92391342 Ry Harris-Foulkes estimate = -755.92396094 Ry estimated scf accuracy < 0.00009623 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 2.8 total cpu time spent up to now is 240.0 secs total energy = -755.92394335 Ry Harris-Foulkes estimate = -755.92394527 Ry estimated scf accuracy < 0.00000545 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 273.5 secs total energy = -755.92394605 Ry Harris-Foulkes estimate = -755.92394630 Ry estimated scf accuracy < 0.00000066 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.1 total cpu time spent up to now is 298.8 secs total energy = -755.92394619 Ry Harris-Foulkes estimate = -755.92394620 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 334.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15267 PWs) bands (ev): -13.0935 -13.0935 -13.0502 -13.0502 -12.5123 -12.5123 -12.5040 -12.5040 -11.5562 -11.5562 -11.4404 -11.4404 -11.3584 -11.3584 -11.3101 -11.3101 -11.0930 -11.0930 -11.0665 -11.0665 -11.0169 -11.0169 -11.0062 -11.0062 -4.1196 -4.1196 -4.0849 -4.0849 -3.6962 -3.6962 -3.6035 -3.6035 -3.5969 -3.5969 -3.5328 -3.5328 -3.2560 -3.2560 -3.1802 -3.1802 -2.3166 -2.3166 -2.3026 -2.3026 -2.2738 -2.2738 -2.2224 -2.2224 -1.9429 -1.9429 -1.8136 -1.8136 -1.7382 -1.7382 -1.6199 -1.6199 -1.3736 -1.3736 -1.2871 -1.2871 -1.2635 -1.2635 -1.2057 -1.2057 -1.1258 -1.1258 -0.8250 -0.8250 -0.5813 -0.5813 -0.5029 -0.5029 -0.2527 -0.2527 0.0119 0.0119 0.0507 0.0507 0.1244 0.1244 0.1754 0.1754 0.2623 0.2623 0.4184 0.4184 0.5476 0.5476 0.6204 0.6204 0.7566 0.7566 0.8240 0.8240 0.9221 0.9221 1.2130 1.2130 1.3362 1.3362 1.5048 1.5048 1.6573 1.6573 1.7368 1.7368 1.8316 1.8316 1.9030 1.9030 1.9151 1.9151 1.9856 1.9856 2.0308 2.0308 2.0389 2.0389 2.1649 2.1649 2.2079 2.2079 2.2831 2.2831 2.3075 2.3075 2.4397 2.4397 4.0479 4.0479 4.2549 4.2549 4.2916 4.2916 4.3842 4.3842 7.2021 7.2021 7.7694 7.7694 8.0246 8.0246 8.2776 8.2776 8.7411 8.7411 8.9898 8.9898 9.5071 9.5071 9.5142 9.5142 10.6721 10.6722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4574 ( 15242 PWs) bands (ev): -13.0508 -13.0508 -13.0126 -13.0126 -12.5414 -12.5414 -12.5361 -12.5361 -11.5086 -11.5086 -11.4155 -11.4155 -11.3503 -11.3503 -11.3128 -11.3128 -11.1637 -11.1637 -11.1155 -11.1155 -11.0475 -11.0475 -11.0127 -11.0127 -4.1256 -4.1256 -4.0653 -4.0653 -3.7035 -3.7035 -3.5988 -3.5988 -3.4672 -3.4672 -3.4272 -3.4272 -3.2446 -3.2446 -3.2114 -3.2114 -2.3071 -2.3071 -2.2896 -2.2896 -2.2656 -2.2656 -2.2110 -2.2110 -1.8530 -1.8530 -1.7900 -1.7900 -1.6932 -1.6932 -1.5921 -1.5921 -1.3284 -1.3284 -1.2938 -1.2938 -1.2434 -1.2434 -1.1993 -1.1993 -1.0493 -1.0493 -0.7917 -0.7917 -0.5843 -0.5843 -0.5286 -0.5286 -0.2063 -0.2063 -0.0597 -0.0597 0.0110 0.0110 0.1029 0.1029 0.2103 0.2103 0.2387 0.2387 0.3066 0.3066 0.3665 0.3665 0.5368 0.5368 0.6710 0.6710 0.7894 0.7894 0.9764 0.9764 1.1603 1.1603 1.3014 1.3014 1.4448 1.4448 1.5787 1.5787 1.6947 1.6947 1.7913 1.7913 1.8336 1.8336 1.8914 1.8914 1.9865 1.9865 2.0307 2.0307 2.1047 2.1047 2.1247 2.1247 2.2552 2.2552 2.3069 2.3069 2.3899 2.3899 2.4317 2.4317 3.9894 3.9894 4.0603 4.0603 4.2351 4.2351 4.2786 4.2786 7.6668 7.6668 7.7486 7.7486 8.0542 8.0542 8.3974 8.3974 8.8734 8.8734 8.9951 8.9951 9.4876 9.4876 9.5121 9.5121 10.5558 10.5559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9148 ( 15236 PWs) bands (ev): -13.0004 -13.0004 -12.9684 -12.9684 -12.5774 -12.5774 -12.5758 -12.5758 -11.4400 -11.4400 -11.3724 -11.3724 -11.3419 -11.3419 -11.3158 -11.3158 -11.2511 -11.2511 -11.1857 -11.1857 -11.0752 -11.0752 -11.0223 -11.0223 -4.1440 -4.1440 -4.0507 -4.0507 -3.7179 -3.7179 -3.5981 -3.5981 -3.3218 -3.3218 -3.2883 -3.2883 -3.2451 -3.2451 -3.2205 -3.2205 -2.2757 -2.2757 -2.2726 -2.2726 -2.2546 -2.2546 -2.2048 -2.2048 -1.7644 -1.7644 -1.7427 -1.7427 -1.6659 -1.6659 -1.5408 -1.5408 -1.3020 -1.3020 -1.2866 -1.2866 -1.2255 -1.2255 -1.2194 -1.2194 -1.0400 -1.0400 -0.8254 -0.8254 -0.5242 -0.5242 -0.3883 -0.3883 -0.3225 -0.3225 -0.1917 -0.1917 -0.0497 -0.0497 -0.0260 -0.0260 0.1132 0.1132 0.2462 0.2462 0.2662 0.2662 0.4061 0.4061 0.5604 0.5604 0.6427 0.6427 0.7323 0.7323 0.9466 0.9466 1.1991 1.1991 1.2826 1.2826 1.3150 1.3150 1.5848 1.5848 1.6899 1.6899 1.7600 1.7600 1.7617 1.7617 1.7900 1.7900 1.8705 1.8705 1.9998 1.9998 2.1036 2.1036 2.1543 2.1543 2.2190 2.2190 2.3296 2.3296 2.4904 2.4904 2.4905 2.4905 3.9079 3.9079 3.9212 3.9212 4.1126 4.1126 4.2481 4.2481 7.8845 7.8845 8.0404 8.0404 8.2861 8.2861 8.4922 8.4922 8.9016 8.9016 8.9825 8.9825 9.4571 9.4571 9.4753 9.4753 10.2515 10.2515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-0.1846 ( 15246 PWs) bands (ev): -13.0698 -13.0698 -13.0392 -13.0392 -12.5107 -12.5107 -12.5048 -12.5048 -11.5611 -11.5611 -11.4351 -11.4351 -11.4122 -11.4122 -11.3073 -11.3073 -11.0880 -11.0880 -11.0603 -11.0603 -11.0358 -11.0358 -11.0158 -11.0158 -4.1123 -4.1123 -4.0903 -4.0903 -3.6589 -3.6589 -3.6125 -3.6125 -3.5482 -3.5482 -3.5130 -3.5130 -3.2184 -3.2184 -3.1691 -3.1691 -2.3339 -2.3339 -2.3054 -2.3054 -2.2511 -2.2511 -2.1983 -2.1983 -1.9373 -1.9373 -1.8194 -1.8194 -1.6917 -1.6917 -1.6130 -1.6130 -1.3360 -1.3360 -1.2507 -1.2507 -1.2313 -1.2313 -1.1453 -1.1453 -1.0148 -1.0148 -0.8304 -0.8304 -0.6342 -0.6342 -0.5882 -0.5882 -0.2178 -0.2178 -0.1854 -0.1854 -0.0111 -0.0111 0.0401 0.0401 0.1372 0.1372 0.2349 0.2349 0.2947 0.2947 0.3640 0.3640 0.4998 0.4998 0.5453 0.5453 0.8101 0.8101 1.0009 1.0009 1.3287 1.3287 1.4479 1.4479 1.5723 1.5723 1.6715 1.6715 1.8143 1.8143 1.8409 1.8409 1.8931 1.8931 2.0031 2.0031 2.0308 2.0308 2.0540 2.0540 2.1144 2.1144 2.1904 2.1904 2.2113 2.2113 2.2843 2.2843 2.3397 2.3397 2.4075 2.4075 4.0980 4.0980 4.2455 4.2455 4.3055 4.3055 4.3565 4.3565 7.5622 7.5622 7.8232 7.8232 7.9621 7.9621 8.1694 8.1694 8.7802 8.7802 8.9513 8.9513 9.3856 9.3856 9.4497 9.4497 10.5056 10.5056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286 0.2728 ( 15260 PWs) bands (ev): -13.0475 -13.0475 -13.0162 -13.0162 -12.5451 -12.5451 -12.5388 -12.5388 -11.5321 -11.5321 -11.3983 -11.3983 -11.3895 -11.3895 -11.2773 -11.2773 -11.1244 -11.1244 -11.0741 -11.0741 -11.0693 -11.0693 -11.0426 -11.0426 -4.1220 -4.1220 -4.1018 -4.1018 -3.6675 -3.6675 -3.5978 -3.5978 -3.5116 -3.5116 -3.4607 -3.4607 -3.2820 -3.2820 -3.2503 -3.2503 -2.3198 -2.3198 -2.2972 -2.2972 -2.2547 -2.2547 -2.2142 -2.2142 -1.8813 -1.8813 -1.7750 -1.7750 -1.6995 -1.6995 -1.6115 -1.6115 -1.3377 -1.3377 -1.2705 -1.2705 -1.2337 -1.2337 -1.1202 -1.1202 -0.9907 -0.9907 -0.7802 -0.7802 -0.5505 -0.5505 -0.4875 -0.4875 -0.1724 -0.1724 -0.0831 -0.0831 -0.0293 -0.0293 0.0244 0.0244 0.2038 0.2038 0.2433 0.2433 0.3170 0.3170 0.3727 0.3727 0.4507 0.4507 0.5512 0.5512 0.8912 0.8912 1.0435 1.0435 1.3064 1.3064 1.4823 1.4823 1.5589 1.5589 1.7139 1.7139 1.7276 1.7276 1.7995 1.7995 1.8299 1.8299 1.8966 1.8966 1.9447 1.9447 2.0129 2.0129 2.0582 2.0582 2.0831 2.0831 2.1982 2.1982 2.2352 2.2352 2.2875 2.2875 2.3297 2.3297 3.9148 3.9148 4.0680 4.0680 4.2374 4.2374 4.2618 4.2618 7.7342 7.7342 7.8042 7.8042 8.0176 8.0176 8.4055 8.4055 8.8716 8.8716 9.1537 9.1537 9.4377 9.4377 9.4823 9.4823 10.8312 10.8312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-1.0994 ( 15263 PWs) bands (ev): -12.9967 -12.9967 -12.9738 -12.9738 -12.5792 -12.5792 -12.5780 -12.5780 -11.4641 -11.4641 -11.4072 -11.4072 -11.3397 -11.3397 -11.2857 -11.2857 -11.2146 -11.2146 -11.1497 -11.1497 -11.0826 -11.0826 -11.0435 -11.0435 -4.1433 -4.1433 -4.0813 -4.0813 -3.6784 -3.6784 -3.6012 -3.6012 -3.3511 -3.3511 -3.3262 -3.3262 -3.2819 -3.2819 -3.2615 -3.2615 -2.2931 -2.2931 -2.2695 -2.2695 -2.2593 -2.2593 -2.2091 -2.2091 -1.7795 -1.7795 -1.7544 -1.7544 -1.6765 -1.6765 -1.5666 -1.5666 -1.3476 -1.3476 -1.2739 -1.2739 -1.2098 -1.2098 -1.1102 -1.1102 -0.9765 -0.9765 -0.8355 -0.8355 -0.4702 -0.4702 -0.3876 -0.3876 -0.2218 -0.2218 -0.1564 -0.1564 -0.1063 -0.1063 -0.0244 -0.0244 0.0670 0.0670 0.2355 0.2355 0.2852 0.2852 0.3556 0.3556 0.4305 0.4305 0.5784 0.5784 0.7734 0.7734 1.0233 1.0233 1.3056 1.3056 1.4094 1.4094 1.4983 1.4983 1.6357 1.6357 1.6671 1.6671 1.7545 1.7545 1.7886 1.7886 1.8484 1.8484 1.9184 1.9184 1.9778 1.9778 2.0582 2.0582 2.1282 2.1282 2.1896 2.1896 2.2816 2.2816 2.3878 2.3878 2.4100 2.4100 3.8409 3.8409 3.8844 3.8844 4.1050 4.1050 4.2208 4.2208 7.8796 7.8796 8.0068 8.0068 8.3161 8.3161 8.5076 8.5076 9.0092 9.0092 9.1237 9.1237 9.3920 9.3920 9.4331 9.4331 10.6179 10.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-0.6420 ( 15250 PWs) bands (ev): -13.0242 -13.0242 -13.0016 -13.0016 -12.5399 -12.5399 -12.5389 -12.5389 -11.5067 -11.5067 -11.4444 -11.4444 -11.3712 -11.3712 -11.3143 -11.3143 -11.1656 -11.1656 -11.1295 -11.1295 -11.0496 -11.0496 -11.0142 -11.0142 -4.1267 -4.1267 -4.0632 -4.0632 -3.6682 -3.6682 -3.5933 -3.5933 -3.4262 -3.4262 -3.4109 -3.4109 -3.2033 -3.2033 -3.1891 -3.1891 -2.3116 -2.3116 -2.2759 -2.2759 -2.2431 -2.2431 -2.2004 -2.2004 -1.8341 -1.8341 -1.7969 -1.7969 -1.6739 -1.6739 -1.5735 -1.5735 -1.3254 -1.3254 -1.2571 -1.2571 -1.2029 -1.2029 -1.1316 -1.1316 -0.9746 -0.9746 -0.8109 -0.8109 -0.6316 -0.6316 -0.5617 -0.5617 -0.2319 -0.2319 -0.1983 -0.1983 -0.0602 -0.0602 -0.0268 -0.0268 0.0962 0.0962 0.1484 0.1484 0.2651 0.2651 0.3174 0.3174 0.4290 0.4290 0.5361 0.5361 0.7058 0.7058 0.9578 0.9578 1.3429 1.3429 1.4216 1.4216 1.5369 1.5369 1.6395 1.6395 1.6840 1.6840 1.8035 1.8035 1.8614 1.8614 1.9305 1.9305 1.9777 1.9777 2.0719 2.0719 2.1279 2.1279 2.1661 2.1661 2.2388 2.2388 2.3196 2.3196 2.4458 2.4458 2.4787 2.4787 3.9939 3.9939 4.0777 4.0777 4.2068 4.2068 4.2963 4.2963 7.8104 7.8104 7.8300 7.8300 8.2432 8.2432 8.2774 8.2774 8.9121 8.9121 8.9443 8.9443 9.3516 9.3516 9.3836 9.3836 10.6668 10.6668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8571 0.3691 ( 15262 PWs) bands (ev): -13.0365 -13.0365 -13.0365 -13.0365 -12.5076 -12.5076 -12.5076 -12.5076 -11.5312 -11.5312 -11.5312 -11.5312 -11.3525 -11.3525 -11.3525 -11.3525 -11.0684 -11.0684 -11.0684 -11.0684 -11.0399 -11.0399 -11.0399 -11.0399 -4.1027 -4.1027 -4.1027 -4.1027 -3.6165 -3.6165 -3.6165 -3.6165 -3.5013 -3.5013 -3.5013 -3.5013 -3.1717 -3.1717 -3.1717 -3.1717 -2.2821 -2.2821 -2.2821 -2.2821 -2.2270 -2.2270 -2.2270 -2.2270 -1.8603 -1.8603 -1.8603 -1.8603 -1.6428 -1.6428 -1.6428 -1.6428 -1.2640 -1.2640 -1.2640 -1.2640 -1.1478 -1.1478 -1.1478 -1.1478 -0.8588 -0.8588 -0.8588 -0.8588 -0.6881 -0.6881 -0.6881 -0.6881 -0.3828 -0.3828 -0.3828 -0.3828 -0.0224 -0.0224 -0.0224 -0.0224 0.1906 0.1906 0.1906 0.1906 0.3178 0.3178 0.3178 0.3178 0.3891 0.3891 0.3891 0.3891 0.8464 0.8464 0.8464 0.8464 1.4503 1.4503 1.4503 1.4503 1.6204 1.6204 1.6204 1.6204 1.8820 1.8820 1.8820 1.8820 1.9454 1.9454 1.9454 1.9454 2.0417 2.0417 2.0417 2.0417 2.2151 2.2151 2.2151 2.2151 2.3110 2.3110 2.3110 2.3110 2.3992 2.3992 2.3992 2.3992 4.1894 4.1894 4.1894 4.1894 4.3320 4.3320 4.3320 4.3320 7.8079 7.8079 7.8079 7.8079 8.1803 8.1803 8.1803 8.1803 8.7437 8.7437 8.7437 8.7437 9.2405 9.2405 9.2405 9.2405 10.5377 10.5377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8571 0.8265 ( 15280 PWs) bands (ev): -13.0161 -13.0161 -13.0101 -13.0101 -12.5443 -12.5443 -12.5405 -12.5405 -11.5233 -11.5233 -11.4742 -11.4742 -11.3447 -11.3447 -11.3040 -11.3040 -11.1247 -11.1247 -11.0945 -11.0945 -11.0767 -11.0767 -11.0345 -11.0345 -4.1269 -4.1269 -4.0932 -4.0932 -3.6185 -3.6185 -3.6110 -3.6110 -3.4801 -3.4801 -3.4368 -3.4368 -3.2522 -3.2522 -3.2159 -3.2159 -2.2961 -2.2961 -2.2739 -2.2739 -2.2467 -2.2467 -2.2226 -2.2226 -1.8588 -1.8588 -1.7760 -1.7760 -1.6705 -1.6705 -1.6253 -1.6253 -1.2752 -1.2752 -1.2619 -1.2619 -1.1465 -1.1465 -1.1260 -1.1260 -0.8987 -0.8987 -0.8358 -0.8358 -0.5901 -0.5901 -0.4976 -0.4976 -0.3001 -0.3001 -0.2534 -0.2534 -0.0524 -0.0524 -0.0091 -0.0091 0.1616 0.1616 0.1875 0.1875 0.2635 0.2635 0.3139 0.3139 0.3477 0.3477 0.4113 0.4113 0.8847 0.8847 0.9489 0.9489 1.4281 1.4281 1.5487 1.5487 1.5666 1.5666 1.6465 1.6465 1.7707 1.7707 1.8509 1.8509 1.9188 1.9188 1.9303 1.9303 1.9873 1.9873 2.0313 2.0313 2.1195 2.1195 2.1497 2.1497 2.2118 2.2118 2.2367 2.2367 2.3079 2.3079 2.3825 2.3825 3.9119 3.9119 4.0838 4.0838 4.2093 4.2093 4.2940 4.2940 7.8201 7.8201 7.8866 7.8866 8.2428 8.2428 8.3601 8.3601 8.8698 8.8698 9.0230 9.0230 9.3056 9.3056 9.3362 9.3362 10.6018 10.6019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8571-0.5456 ( 15280 PWs) bands (ev): -12.9860 -12.9860 -12.9860 -12.9860 -12.5809 -12.5809 -12.5809 -12.5809 -11.4618 -11.4618 -11.4618 -11.4618 -11.2991 -11.2991 -11.2991 -11.2991 -11.1351 -11.1351 -11.1351 -11.1351 -11.0888 -11.0888 -11.0888 -11.0888 -4.1274 -4.1274 -4.1274 -4.1274 -3.6245 -3.6245 -3.6245 -3.6245 -3.3629 -3.3629 -3.3629 -3.3629 -3.3152 -3.3152 -3.3152 -3.3152 -2.2828 -2.2828 -2.2828 -2.2828 -2.2423 -2.2423 -2.2423 -2.2423 -1.7667 -1.7667 -1.7667 -1.7667 -1.6493 -1.6493 -1.6493 -1.6493 -1.2828 -1.2828 -1.2828 -1.2828 -1.1310 -1.1310 -1.1310 -1.1310 -0.8991 -0.8991 -0.8991 -0.8991 -0.3810 -0.3810 -0.3810 -0.3810 -0.2744 -0.2744 -0.2744 -0.2744 -0.0522 -0.0522 -0.0522 -0.0522 0.1358 0.1358 0.1358 0.1358 0.3539 0.3539 0.3539 0.3539 0.4656 0.4656 0.4656 0.4656 0.9966 0.9966 0.9966 0.9966 1.5013 1.5013 1.5013 1.5013 1.6630 1.6630 1.6630 1.6630 1.7239 1.7239 1.7239 1.7239 1.8310 1.8310 1.8310 1.8310 1.9366 1.9366 1.9366 1.9366 2.0433 2.0433 2.0433 2.0433 2.2037 2.2037 2.2037 2.2037 2.2482 2.2482 2.2482 2.2482 3.8235 3.8235 3.8235 3.8235 4.1581 4.1581 4.1581 4.1581 7.9339 7.9339 7.9339 7.9339 8.4513 8.4513 8.4513 8.4513 9.1304 9.1304 9.1304 9.1304 9.3666 9.3666 9.3666 9.3666 11.1629 11.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 15259 PWs) bands (ev): -13.0830 -13.0830 -13.0613 -13.0613 -12.5102 -12.5102 -12.5061 -12.5061 -11.5320 -11.5320 -11.4771 -11.4771 -11.3383 -11.3383 -11.3172 -11.3172 -11.0875 -11.0875 -11.0746 -11.0746 -11.0128 -11.0128 -11.0077 -11.0077 -4.1107 -4.1107 -4.0933 -4.0933 -3.6730 -3.6730 -3.6247 -3.6247 -3.5831 -3.5831 -3.5471 -3.5471 -3.2383 -3.2383 -3.2002 -3.2002 -2.3387 -2.3387 -2.3211 -2.3211 -2.2434 -2.2434 -2.2196 -2.2196 -1.9228 -1.9228 -1.8603 -1.8603 -1.7087 -1.7087 -1.6512 -1.6512 -1.3560 -1.3560 -1.3111 -1.3111 -1.2182 -1.2182 -1.2127 -1.2127 -1.0542 -1.0542 -0.9075 -0.9075 -0.5717 -0.5717 -0.5251 -0.5251 -0.1443 -0.1443 -0.0321 -0.0321 0.0539 0.0539 0.1164 0.1164 0.1549 0.1549 0.2124 0.2124 0.4663 0.4663 0.5347 0.5347 0.6303 0.6303 0.6862 0.6862 0.8842 0.8842 0.9531 0.9531 1.2201 1.2201 1.2908 1.2908 1.5751 1.5751 1.6429 1.6429 1.7579 1.7579 1.8049 1.8049 1.9023 1.9023 1.9448 1.9448 1.9799 1.9799 2.0377 2.0377 2.0747 2.0747 2.1248 2.1248 2.1629 2.1629 2.2431 2.2431 2.3384 2.3384 2.4108 2.4108 4.0771 4.0771 4.1622 4.1622 4.3503 4.3503 4.3788 4.3788 7.4036 7.4036 7.8243 7.8243 7.8635 7.8635 8.0893 8.0893 8.9148 8.9148 9.1638 9.1638 9.2856 9.2856 9.4555 9.4555 10.8226 10.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.4574 ( 15259 PWs) bands (ev): -13.0415 -13.0415 -13.0224 -13.0224 -12.5401 -12.5401 -12.5374 -12.5374 -11.4894 -11.4894 -11.4443 -11.4443 -11.3347 -11.3347 -11.3183 -11.3183 -11.1556 -11.1556 -11.1304 -11.1304 -11.0349 -11.0349 -11.0187 -11.0187 -4.1118 -4.1118 -4.0788 -4.0788 -3.6766 -3.6766 -3.6216 -3.6216 -3.4627 -3.4627 -3.4329 -3.4329 -3.2490 -3.2490 -3.2137 -3.2137 -2.3228 -2.3228 -2.3027 -2.3027 -2.2391 -2.2391 -2.2097 -2.2097 -1.8454 -1.8454 -1.8137 -1.8137 -1.6771 -1.6771 -1.6242 -1.6242 -1.3235 -1.3235 -1.2840 -1.2840 -1.2206 -1.2206 -1.2042 -1.2042 -0.9887 -0.9887 -0.8611 -0.8611 -0.5720 -0.5720 -0.5345 -0.5345 -0.1215 -0.1215 -0.0657 -0.0657 0.0188 0.0188 0.0977 0.0977 0.1795 0.1795 0.2256 0.2256 0.2805 0.2805 0.3508 0.3508 0.5579 0.5579 0.6341 0.6341 0.7954 0.7954 0.9207 0.9207 1.1944 1.1944 1.2809 1.2809 1.5000 1.5000 1.5739 1.5739 1.7477 1.7477 1.8455 1.8455 1.8602 1.8602 1.8869 1.8869 1.9761 1.9761 2.0320 2.0320 2.1027 2.1027 2.1404 2.1404 2.2183 2.2183 2.2706 2.2706 2.3650 2.3650 2.3954 2.3954 4.0077 4.0077 4.0463 4.0463 4.2359 4.2359 4.2592 4.2592 7.7597 7.7597 7.8374 7.8374 8.0188 8.0188 8.2287 8.2287 8.9925 8.9925 9.1591 9.1591 9.2758 9.2758 9.4460 9.4460 10.6854 10.6854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.9148 ( 15236 PWs) bands (ev): -12.9926 -12.9926 -12.9766 -12.9766 -12.5770 -12.5770 -12.5762 -12.5762 -11.4258 -11.4258 -11.3942 -11.3942 -11.3306 -11.3306 -11.3198 -11.3198 -11.2377 -11.2377 -11.2065 -11.2065 -11.0573 -11.0573 -11.0322 -11.0322 -4.1216 -4.1216 -4.0749 -4.0749 -3.6865 -3.6865 -3.6263 -3.6263 -3.3168 -3.3168 -3.3006 -3.3006 -3.2387 -3.2387 -3.2266 -3.2266 -2.2985 -2.2985 -2.2807 -2.2807 -2.2260 -2.2260 -2.2002 -2.2002 -1.7699 -1.7699 -1.7590 -1.7590 -1.6360 -1.6360 -1.5763 -1.5763 -1.3107 -1.3107 -1.2753 -1.2753 -1.2119 -1.2119 -1.1975 -1.1975 -0.9942 -0.9942 -0.8858 -0.8858 -0.5033 -0.5033 -0.4352 -0.4352 -0.2636 -0.2636 -0.1916 -0.1916 -0.0153 -0.0153 0.0152 0.0152 0.0916 0.0916 0.2163 0.2163 0.2739 0.2739 0.3455 0.3455 0.5736 0.5736 0.6458 0.6458 0.7133 0.7133 0.8589 0.8589 1.1948 1.1948 1.2401 1.2401 1.4232 1.4232 1.5404 1.5404 1.7213 1.7213 1.7640 1.7640 1.8136 1.8136 1.8698 1.8698 1.9025 1.9025 2.0098 2.0098 2.0825 2.0825 2.1278 2.1278 2.2498 2.2498 2.3416 2.3416 2.4076 2.4076 2.4422 2.4422 3.9096 3.9096 3.9165 3.9165 4.1373 4.1373 4.2044 4.2044 7.9181 7.9181 7.9960 7.9960 8.3411 8.3411 8.4398 8.4398 9.0052 9.0052 9.1562 9.1562 9.2597 9.2597 9.4223 9.4223 10.4629 10.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-0.1846 ( 15259 PWs) bands (ev): -13.0623 -13.0623 -13.0470 -13.0470 -12.5092 -12.5092 -12.5063 -12.5063 -11.5410 -11.5410 -11.4895 -11.4895 -11.3630 -11.3630 -11.3219 -11.3219 -11.0830 -11.0830 -11.0701 -11.0701 -11.0281 -11.0281 -11.0187 -11.0187 -4.1127 -4.1127 -4.0896 -4.0896 -3.6451 -3.6451 -3.6147 -3.6147 -3.5541 -3.5541 -3.5194 -3.5194 -3.2134 -3.2134 -3.1747 -3.1747 -2.3369 -2.3369 -2.3116 -2.3116 -2.2348 -2.2348 -2.2085 -2.2085 -1.9136 -1.9136 -1.8528 -1.8528 -1.6749 -1.6749 -1.6367 -1.6367 -1.3105 -1.3105 -1.2644 -1.2644 -1.2133 -1.2133 -1.1702 -1.1702 -0.9654 -0.9654 -0.8730 -0.8730 -0.6395 -0.6395 -0.6124 -0.6124 -0.1845 -0.1845 -0.1523 -0.1523 -0.0151 -0.0151 0.0483 0.0483 0.1670 0.1670 0.2303 0.2303 0.2864 0.2864 0.3637 0.3637 0.4738 0.4738 0.5094 0.5094 0.8558 0.8558 0.9531 0.9531 1.3598 1.3598 1.4298 1.4298 1.6149 1.6149 1.6798 1.6798 1.8312 1.8312 1.8627 1.8627 1.9154 1.9154 1.9603 1.9603 2.0078 2.0078 2.0423 2.0423 2.1078 2.1078 2.1723 2.1723 2.2141 2.2141 2.2506 2.2506 2.3471 2.3471 2.4046 2.4046 4.1251 4.1251 4.1951 4.1951 4.3311 4.3311 4.3564 4.3564 7.6700 7.6700 7.8117 7.8117 7.9900 7.9900 8.0997 8.0997 8.8566 8.8566 9.0362 9.0362 9.1591 9.1591 9.3399 9.3399 10.7387 10.7388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286 0.2728 ( 15271 PWs) bands (ev): -13.0399 -13.0399 -13.0242 -13.0242 -12.5435 -12.5435 -12.5404 -12.5404 -11.5118 -11.5118 -11.4591 -11.4591 -11.3338 -11.3338 -11.2922 -11.2922 -11.1171 -11.1171 -11.0945 -11.0945 -11.0540 -11.0540 -11.0449 -11.0449 -4.1169 -4.1169 -4.1064 -4.1064 -3.6506 -3.6506 -3.6156 -3.6156 -3.5012 -3.5012 -3.4707 -3.4707 -3.2802 -3.2802 -3.2511 -3.2511 -2.3263 -2.3263 -2.3082 -2.3082 -2.2432 -2.2432 -2.2157 -2.2157 -1.8613 -1.8613 -1.8037 -1.8037 -1.6858 -1.6858 -1.6350 -1.6350 -1.3154 -1.3154 -1.2743 -1.2743 -1.2094 -1.2094 -1.1532 -1.1532 -0.9368 -0.9368 -0.8345 -0.8345 -0.5440 -0.5440 -0.5006 -0.5006 -0.1474 -0.1474 -0.1083 -0.1083 0.0258 0.0258 0.0792 0.0792 0.1728 0.1728 0.2305 0.2305 0.2959 0.2959 0.3630 0.3630 0.4616 0.4616 0.5022 0.5022 0.9336 0.9336 1.0119 1.0119 1.3789 1.3789 1.4740 1.4740 1.5704 1.5704 1.6641 1.6641 1.7630 1.7630 1.7887 1.7887 1.8606 1.8606 1.8972 1.8972 1.9407 1.9407 1.9983 1.9983 2.0547 2.0547 2.1058 2.1058 2.1413 2.1413 2.1937 2.1937 2.3031 2.3031 2.3267 2.3267 3.9458 3.9458 4.0196 4.0196 4.2542 4.2542 4.2654 4.2654 7.8020 7.8020 7.9048 7.9048 7.9910 7.9910 8.2564 8.2564 8.9627 8.9627 9.1958 9.1958 9.2780 9.2780 9.4541 9.4541 10.9609 10.9609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-1.0994 ( 15245 PWs) bands (ev): -12.9910 -12.9910 -12.9796 -12.9796 -12.5789 -12.5789 -12.5783 -12.5783 -11.4529 -11.4529 -11.4258 -11.4258 -11.3237 -11.3237 -11.2977 -11.2977 -11.1996 -11.1996 -11.1683 -11.1683 -11.0691 -11.0691 -11.0499 -11.0499 -4.1279 -4.1279 -4.0968 -4.0968 -3.6582 -3.6582 -3.6191 -3.6191 -3.3482 -3.3482 -3.3310 -3.3310 -3.2844 -3.2844 -3.2629 -3.2629 -2.3029 -2.3029 -2.2848 -2.2848 -2.2355 -2.2355 -2.2083 -2.2083 -1.7841 -1.7841 -1.7582 -1.7582 -1.6525 -1.6525 -1.5989 -1.5989 -1.3274 -1.3274 -1.2587 -1.2587 -1.2001 -1.2001 -1.1433 -1.1433 -0.9359 -0.9359 -0.8662 -0.8662 -0.4447 -0.4447 -0.4046 -0.4046 -0.2297 -0.2297 -0.2031 -0.2031 -0.0699 -0.0699 -0.0265 -0.0265 0.1220 0.1220 0.2168 0.2168 0.2954 0.2954 0.3580 0.3580 0.4233 0.4233 0.5093 0.5093 0.8284 0.8284 0.9491 0.9491 1.3665 1.3665 1.4434 1.4434 1.5005 1.5005 1.6354 1.6354 1.6962 1.6962 1.7486 1.7486 1.8062 1.8062 1.8476 1.8476 1.9239 1.9239 1.9723 1.9723 2.0424 2.0424 2.1041 2.1041 2.2150 2.2150 2.2830 2.2830 2.3399 2.3399 2.3710 2.3710 3.8521 3.8521 3.8753 3.8753 4.1378 4.1378 4.1955 4.1955 7.9183 7.9183 7.9852 7.9852 8.3566 8.3566 8.4587 8.4587 9.0508 9.0508 9.1866 9.1866 9.2752 9.2752 9.3932 9.3932 10.8124 10.8124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4286-0.6420 ( 15231 PWs) bands (ev): -13.0186 -13.0186 -13.0073 -13.0073 -12.5396 -12.5396 -12.5391 -12.5391 -11.4950 -11.4950 -11.4653 -11.4653 -11.3513 -11.3513 -11.3247 -11.3247 -11.1600 -11.1600 -11.1398 -11.1398 -11.0382 -11.0382 -11.0208 -11.0208 -4.1128 -4.1128 -4.0772 -4.0772 -3.6485 -3.6485 -3.6073 -3.6073 -3.4303 -3.4303 -3.4132 -3.4132 -3.2092 -3.2092 -3.1882 -3.1882 -2.3111 -2.3111 -2.2846 -2.2846 -2.2265 -2.2265 -2.2044 -2.2044 -1.8304 -1.8304 -1.8115 -1.8115 -1.6535 -1.6535 -1.5930 -1.5930 -1.3042 -1.3042 -1.2601 -1.2601 -1.1936 -1.1936 -1.1539 -1.1539 -0.9318 -0.9318 -0.8474 -0.8474 -0.6226 -0.6226 -0.5813 -0.5813 -0.2431 -0.2431 -0.2157 -0.2157 -0.0507 -0.0507 0.0057 0.0057 0.1315 0.1315 0.1614 0.1614 0.2509 0.2509 0.3229 0.3229 0.4165 0.4165 0.4973 0.4973 0.7558 0.7558 0.8846 0.8846 1.3520 1.3520 1.4366 1.4366 1.5766 1.5766 1.6408 1.6408 1.6994 1.6994 1.7762 1.7762 1.8674 1.8674 1.9400 1.9400 2.0222 2.0222 2.0487 2.0487 2.1021 2.1021 2.1565 2.1565 2.2757 2.2757 2.3290 2.3290 2.3919 2.3919 2.4467 2.4467 4.0140 4.0140 4.0588 4.0588 4.2299 4.2299 4.2751 4.2751 7.8174 7.8174 7.8326 7.8326 8.2606 8.2606 8.2989 8.2989 8.9416 8.9416 9.0806 9.0806 9.1683 9.1683 9.2930 9.2930 10.7864 10.7864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8571 0.3691 ( 15276 PWs) bands (ev): -13.0365 -13.0365 -13.0364 -13.0364 -12.5077 -12.5077 -12.5074 -12.5074 -11.5332 -11.5332 -11.5305 -11.5305 -11.3543 -11.3543 -11.3496 -11.3496 -11.0707 -11.0707 -11.0664 -11.0664 -11.0408 -11.0408 -11.0387 -11.0387 -4.1174 -4.1174 -4.0881 -4.0881 -3.6202 -3.6202 -3.6015 -3.6015 -3.5265 -3.5265 -3.4873 -3.4873 -3.1937 -3.1937 -3.1515 -3.1515 -2.2761 -2.2761 -2.2686 -2.2686 -2.2394 -2.2394 -2.2361 -2.2361 -1.8591 -1.8591 -1.8582 -1.8582 -1.6739 -1.6739 -1.6299 -1.6299 -1.2437 -1.2437 -1.2234 -1.2234 -1.1814 -1.1814 -1.1655 -1.1655 -0.8635 -0.8635 -0.8486 -0.8486 -0.6791 -0.6791 -0.6673 -0.6673 -0.3971 -0.3971 -0.3965 -0.3965 -0.0172 -0.0172 -0.0065 -0.0065 0.1828 0.1828 0.2187 0.2187 0.2679 0.2679 0.2852 0.2852 0.4004 0.4004 0.4179 0.4179 0.8320 0.8320 0.8700 0.8700 1.4204 1.4204 1.4877 1.4877 1.6221 1.6221 1.6555 1.6555 1.8526 1.8526 1.8722 1.8722 1.9257 1.9257 1.9602 1.9602 2.0310 2.0310 2.0846 2.0846 2.1810 2.1810 2.1898 2.1898 2.3133 2.3133 2.3353 2.3353 2.3698 2.3698 2.4124 2.4124 4.1934 4.1934 4.2102 4.2102 4.3112 4.3112 4.3306 4.3306 7.7954 7.7954 7.8049 7.8049 8.1314 8.1314 8.1359 8.1359 8.8642 8.8642 8.9046 8.9046 9.1676 9.1676 9.1805 9.1805 10.7182 10.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8571 0.8265 ( 15267 PWs) bands (ev): -13.0146 -13.0146 -13.0116 -13.0116 -12.5433 -12.5433 -12.5414 -12.5414 -11.5137 -11.5137 -11.4899 -11.4899 -11.3309 -11.3309 -11.3111 -11.3111 -11.1219 -11.1219 -11.1081 -11.1081 -11.0602 -11.0602 -11.0408 -11.0408 -4.1204 -4.1204 -4.1006 -4.1006 -3.6168 -3.6168 -3.6087 -3.6087 -3.4738 -3.4738 -3.4517 -3.4517 -3.2411 -3.2411 -3.2215 -3.2215 -2.2866 -2.2866 -2.2734 -2.2734 -2.2480 -2.2480 -2.2355 -2.2355 -1.8437 -1.8437 -1.7961 -1.7961 -1.6675 -1.6675 -1.6412 -1.6412 -1.2521 -1.2521 -1.2275 -1.2275 -1.1726 -1.1726 -1.1566 -1.1566 -0.8713 -0.8713 -0.8400 -0.8400 -0.5702 -0.5702 -0.5256 -0.5256 -0.2718 -0.2718 -0.2495 -0.2495 -0.0627 -0.0627 -0.0065 -0.0065 0.1697 0.1697 0.1904 0.1904 0.2552 0.2552 0.2861 0.2861 0.3531 0.3531 0.4068 0.4068 0.8995 0.8995 0.9483 0.9483 1.4394 1.4394 1.4980 1.4980 1.6215 1.6215 1.6883 1.6883 1.7554 1.7554 1.8260 1.8260 1.8978 1.8978 1.9165 1.9165 1.9996 1.9996 2.0464 2.0464 2.0950 2.0950 2.1436 2.1436 2.2283 2.2283 2.2645 2.2645 2.2941 2.2941 2.3522 2.3522 3.9501 3.9501 4.0329 4.0329 4.2413 4.2413 4.2800 4.2800 7.8381 7.8381 7.8745 7.8745 8.2448 8.2448 8.3068 8.3068 8.9645 8.9645 9.0841 9.0841 9.2138 9.2138 9.2901 9.2901 10.8017 10.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8571-0.5456 ( 15250 PWs) bands (ev): -12.9860 -12.9860 -12.9859 -12.9859 -12.5810 -12.5810 -12.5808 -12.5808 -11.4641 -11.4641 -11.4602 -11.4602 -11.3053 -11.3053 -11.2952 -11.2952 -11.1332 -11.1332 -11.1230 -11.1230 -11.0964 -11.0964 -11.0921 -11.0921 -4.1282 -4.1282 -4.1264 -4.1264 -3.6286 -3.6286 -3.6198 -3.6198 -3.3671 -3.3671 -3.3563 -3.3563 -3.3281 -3.3281 -3.3049 -3.3049 -2.2870 -2.2870 -2.2769 -2.2769 -2.2563 -2.2563 -2.2387 -2.2387 -1.7779 -1.7779 -1.7495 -1.7495 -1.6616 -1.6616 -1.6584 -1.6584 -1.2521 -1.2521 -1.2414 -1.2414 -1.1712 -1.1712 -1.1575 -1.1575 -0.8878 -0.8878 -0.8797 -0.8797 -0.3726 -0.3726 -0.3561 -0.3561 -0.3022 -0.3022 -0.2959 -0.2959 -0.1217 -0.1217 -0.0050 -0.0050 0.1624 0.1624 0.2074 0.2074 0.2880 0.2880 0.3412 0.3412 0.4715 0.4715 0.4742 0.4742 0.9814 0.9814 1.0171 1.0171 1.4821 1.4821 1.5234 1.5234 1.6062 1.6062 1.6457 1.6457 1.7411 1.7411 1.7620 1.7620 1.8377 1.8377 1.8457 1.8457 1.9339 1.9339 1.9683 1.9683 2.0347 2.0347 2.0363 2.0363 2.1863 2.1863 2.2120 2.2120 2.2276 2.2276 2.2396 2.2396 3.8144 3.8144 3.8294 3.8294 4.1571 4.1571 4.1607 4.1607 7.9449 7.9449 7.9479 7.9479 8.4214 8.4214 8.4248 8.4248 9.1733 9.1733 9.1935 9.1935 9.3156 9.3156 9.3183 9.3183 11.2778 11.2779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9087 ev ! total energy = -755.92394621 Ry Harris-Foulkes estimate = -755.92394621 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.95222015 Ry hartree contribution = 172.33892671 Ry xc contribution = -256.43738632 Ry ewald contribution = -464.87326644 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AuCl3.save init_run : 8.39s CPU 8.99s WALL ( 1 calls) electrons : 316.86s CPU 323.47s WALL ( 1 calls) Called by init_run: wfcinit : 6.90s CPU 7.25s WALL ( 1 calls) potinit : 0.23s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 272.46s CPU 274.59s WALL ( 11 calls) sum_band : 38.71s CPU 40.81s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.32s WALL ( 12 calls) v_h : 0.04s CPU 0.03s WALL ( 12 calls) v_xc : 0.28s CPU 0.29s WALL ( 12 calls) newd : 5.46s CPU 7.97s WALL ( 12 calls) mix_rho : 0.20s CPU 0.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.06s CPU 1.12s WALL ( 460 calls) cegterg : 254.57s CPU 256.60s WALL ( 220 calls) Called by sum_band: sum_band:bec : 4.34s CPU 4.34s WALL ( 220 calls) addusdens : 4.22s CPU 6.09s WALL ( 11 calls) Called by *egterg: h_psi : 153.99s CPU 155.06s WALL ( 986 calls) s_psi : 26.30s CPU 26.22s WALL ( 986 calls) g_psi : 0.40s CPU 0.36s WALL ( 746 calls) cdiaghg : 43.53s CPU 44.19s WALL ( 966 calls) cegterg:over : 13.83s CPU 13.76s WALL ( 746 calls) cegterg:upda : 10.91s CPU 10.85s WALL ( 746 calls) cegterg:last : 3.82s CPU 3.85s WALL ( 220 calls) cdiaghg:chol : 2.78s CPU 2.86s WALL ( 966 calls) cdiaghg:inve : 2.21s CPU 2.29s WALL ( 966 calls) cdiaghg:para : 4.04s CPU 4.08s WALL ( 1932 calls) Called by h_psi: h_psi:vloc : 112.70s CPU 113.67s WALL ( 986 calls) h_psi:vnl : 40.38s CPU 40.42s WALL ( 986 calls) add_vuspsi : 21.48s CPU 21.48s WALL ( 986 calls) General routines calbec : 25.14s CPU 25.18s WALL ( 1206 calls) fft : 1.03s CPU 1.05s WALL ( 356 calls) ffts : 0.06s CPU 0.04s WALL ( 92 calls) fftw : 118.96s CPU 120.40s WALL ( 470360 calls) interpolate : 0.21s CPU 0.22s WALL ( 92 calls) Parallel routines fft_scatter : 35.60s CPU 36.16s WALL ( 470808 calls) PWSCF : 5m33.51s CPU 5m43.49s WALL This run was terminated on: 20:12:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=