Program PWSCF v.5.1.1 starts on 23Jul2015 at 14: 6: 2 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 61 17 4069 2093 317 Max 96 62 19 4072 2126 318 Sum 4583 2951 831 195397 101057 15229 bravais-lattice index = 14 lattice parameter (alat) = 12.2512 a.u. unit-cell volume = 1363.8122 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.251204 celldm(2)= 1.000000 celldm(3)= 0.803633 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.385010 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.385010 0.922912 0.000000 ) a(3) = ( 0.000000 0.000000 0.803633 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.417169 -0.000000 ) b(2) = ( 0.000000 1.083527 -0.000000 ) b(3) = ( 0.000000 0.000000 1.244349 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 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 PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Na 9.00 22.98980 Na( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4018165 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4018165 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2488698), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4977396), wk = 0.0250000 k( 4) = ( 0.0000000 0.2708816 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2708816 0.2488698), wk = 0.0500000 k( 6) = ( 0.0000000 0.2708816 0.4977396), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5417633 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5417633 0.2488698), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5417633 0.4977396), wk = 0.0250000 k( 10) = ( 0.2500000 0.1042922 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.1042922 0.2488698), wk = 0.0500000 k( 12) = ( 0.2500000 0.1042922 0.4977396), wk = 0.0500000 k( 13) = ( 0.2500000 0.3751739 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3751739 0.2488698), wk = 0.0500000 k( 15) = ( 0.2500000 0.3751739 0.4977396), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4374711 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4374711 0.2488698), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4374711 0.4977396), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1665894 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1665894 0.2488698), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1665894 0.4977396), wk = 0.0500000 k( 22) = ( -0.5000000 -0.2085844 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.2085844 0.2488698), wk = 0.0250000 k( 24) = ( -0.5000000 -0.2085844 0.4977396), wk = 0.0250000 k( 25) = ( -0.5000000 0.0622972 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.0622972 0.2488698), wk = 0.0500000 k( 27) = ( -0.5000000 0.0622972 0.4977396), wk = 0.0500000 k( 28) = ( -0.5000000 -0.7503477 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.7503477 0.2488698), wk = 0.0250000 k( 30) = ( -0.5000000 -0.7503477 0.4977396), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 195397 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 101057 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 546, 100) NL pseudopotentials 0.80 Mb ( 273, 192) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4071) G-vector shells 0.02 Mb ( 2051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 546, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.59 Mb ( 192, 2, 100) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 83.97451, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 46.8 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 5.7 total cpu time spent up to now is 150.5 secs total energy = -788.11719257 Ry Harris-Foulkes estimate = -788.15728940 Ry estimated scf accuracy < 0.10526440 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 180.1 secs total energy = -788.12253743 Ry Harris-Foulkes estimate = -788.12756634 Ry estimated scf accuracy < 0.01452871 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 4.2 total cpu time spent up to now is 228.3 secs total energy = -788.12804255 Ry Harris-Foulkes estimate = -788.12849148 Ry estimated scf accuracy < 0.00287014 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 1.6 total cpu time spent up to now is 254.4 secs total energy = -788.12808667 Ry Harris-Foulkes estimate = -788.12815174 Ry estimated scf accuracy < 0.00135904 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 282.6 secs total energy = -788.12817384 Ry Harris-Foulkes estimate = -788.12820891 Ry estimated scf accuracy < 0.00005882 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 4.7 total cpu time spent up to now is 335.6 secs total energy = -788.12823894 Ry Harris-Foulkes estimate = -788.12824378 Ry estimated scf accuracy < 0.00001239 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.6 total cpu time spent up to now is 361.9 secs total energy = -788.12823831 Ry Harris-Foulkes estimate = -788.12823975 Ry estimated scf accuracy < 0.00000349 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 4.0 total cpu time spent up to now is 410.0 secs total energy = -788.12823974 Ry Harris-Foulkes estimate = -788.12824013 Ry estimated scf accuracy < 0.00000084 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 441.3 secs total energy = -788.12823987 Ry Harris-Foulkes estimate = -788.12823987 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 5.0 total cpu time spent up to now is 505.1 secs total energy = -788.12823990 Ry Harris-Foulkes estimate = -788.12823994 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 3.1 total cpu time spent up to now is 543.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12623 PWs) bands (ev): -45.5655 -45.5655 -45.5651 -45.5651 -45.5537 -45.5537 -45.5537 -45.5537 -17.6261 -17.6261 -17.6240 -17.6240 -17.6065 -17.6065 -17.5964 -17.5964 -17.4557 -17.4557 -17.4532 -17.4532 -17.4423 -17.4423 -17.4414 -17.4414 -17.4233 -17.4233 -17.4198 -17.4198 -17.4185 -17.4185 -17.4154 -17.4154 -1.2303 -1.2303 -1.1814 -1.1814 -1.1671 -1.1671 -1.1408 -1.1408 -1.1377 -1.1377 -1.1125 -1.1125 -1.0885 -1.0885 -1.0852 -1.0852 -0.2302 -0.2302 0.4065 0.4065 0.4623 0.4623 0.5597 0.5597 0.5743 0.5743 0.6220 0.6220 0.6669 0.6669 0.6965 0.6965 0.8801 0.8801 0.8848 0.8848 1.0268 1.0268 1.0761 1.0761 1.1038 1.1038 3.2003 3.2003 3.9450 3.9450 4.5362 4.5362 5.7871 5.7871 6.4647 6.4647 7.0236 7.0236 7.1415 7.1415 9.5622 9.5622 9.7414 9.7414 10.1575 10.1575 11.1668 11.1668 11.5671 11.5671 11.6702 11.6702 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 0.9771 0.9771 0.0074 0.0074 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 0.2489 ( 12626 PWs) bands (ev): -45.5654 -45.5654 -45.5650 -45.5650 -45.5538 -45.5538 -45.5538 -45.5538 -17.6252 -17.6252 -17.6228 -17.6228 -17.6076 -17.6076 -17.5987 -17.5987 -17.4541 -17.4541 -17.4532 -17.4532 -17.4454 -17.4454 -17.4390 -17.4390 -17.4238 -17.4238 -17.4202 -17.4202 -17.4179 -17.4179 -17.4153 -17.4153 -1.2241 -1.2241 -1.1876 -1.1876 -1.1592 -1.1592 -1.1432 -1.1432 -1.1379 -1.1379 -1.1211 -1.1211 -1.0947 -1.0947 -1.0822 -1.0822 -0.0184 -0.0184 0.4229 0.4229 0.4859 0.4859 0.5597 0.5597 0.5716 0.5716 0.6001 0.6001 0.6272 0.6272 0.7360 0.7360 0.8267 0.8267 0.9653 0.9653 0.9926 0.9926 1.1049 1.1049 1.1203 1.1203 3.2926 3.2926 3.3808 3.3808 4.6384 4.6384 6.0005 6.0005 6.5754 6.5754 7.0205 7.0205 7.3291 7.3291 7.9948 7.9948 9.2582 9.2582 9.9954 9.9954 10.6041 10.6041 11.2019 11.2019 11.8307 11.8309 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 0.9817 0.9817 0.0000 0.0000 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 0.4977 ( 12590 PWs) bands (ev): -45.5650 -45.5650 -45.5649 -45.5649 -45.5540 -45.5540 -45.5540 -45.5540 -17.6229 -17.6229 -17.6212 -17.6212 -17.6081 -17.6081 -17.6040 -17.6040 -17.4533 -17.4533 -17.4500 -17.4500 -17.4472 -17.4472 -17.4409 -17.4409 -17.4222 -17.4222 -17.4201 -17.4201 -17.4176 -17.4176 -17.4160 -17.4160 -1.2116 -1.2116 -1.1988 -1.1988 -1.1456 -1.1456 -1.1399 -1.1399 -1.1320 -1.1320 -1.1251 -1.1251 -1.1135 -1.1135 -1.0930 -1.0930 0.3857 0.3857 0.4555 0.4555 0.5130 0.5130 0.5375 0.5375 0.5785 0.5785 0.5927 0.5927 0.6122 0.6122 0.7194 0.7194 0.9164 0.9164 0.9843 0.9843 1.0836 1.0836 1.1390 1.1390 1.1999 1.1999 2.0844 2.0844 3.9074 3.9074 4.5645 4.5645 6.4412 6.4412 6.7157 6.7157 7.1240 7.1240 7.4014 7.4014 7.5638 7.5638 7.8003 7.8003 9.1495 9.1495 9.3854 9.3854 10.6332 10.6332 10.8243 10.8243 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 0.0260 0.0260 0.0000 0.0000 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 0.2709-0.0000 ( 12628 PWs) bands (ev): -45.5655 -45.5655 -45.5652 -45.5652 -45.5539 -45.5539 -45.5536 -45.5536 -17.6257 -17.6257 -17.6242 -17.6242 -17.6052 -17.6052 -17.5978 -17.5978 -17.4554 -17.4554 -17.4532 -17.4532 -17.4412 -17.4412 -17.4401 -17.4401 -17.4248 -17.4248 -17.4221 -17.4221 -17.4189 -17.4189 -17.4149 -17.4149 -1.2073 -1.2073 -1.1673 -1.1673 -1.1578 -1.1578 -1.1429 -1.1429 -1.1317 -1.1317 -1.1097 -1.1097 -1.0871 -1.0871 -1.0808 -1.0808 -0.0182 -0.0182 0.4141 0.4141 0.4642 0.4642 0.5640 0.5640 0.5875 0.5875 0.6185 0.6185 0.6692 0.6692 0.7060 0.7060 0.8649 0.8649 0.9014 0.9014 0.9970 0.9970 1.0542 1.0542 1.0761 1.0761 2.4193 2.4193 3.6580 3.6580 4.3729 4.3729 6.6840 6.6840 6.7805 6.7805 7.3095 7.3095 8.2977 8.2977 9.1488 9.1488 9.3921 9.3921 10.0044 10.0044 10.7681 10.7681 10.9656 10.9656 11.3521 11.3522 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 0.0000 0.0000 0.0000 0.0000 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 0.2709 0.2489 ( 12615 PWs) bands (ev): -45.5653 -45.5653 -45.5651 -45.5651 -45.5539 -45.5539 -45.5537 -45.5537 -17.6248 -17.6248 -17.6229 -17.6229 -17.6065 -17.6065 -17.5999 -17.5999 -17.4538 -17.4538 -17.4528 -17.4528 -17.4437 -17.4437 -17.4389 -17.4389 -17.4253 -17.4253 -17.4216 -17.4216 -17.4182 -17.4182 -17.4153 -17.4153 -1.2027 -1.2027 -1.1733 -1.1733 -1.1541 -1.1541 -1.1426 -1.1426 -1.1300 -1.1300 -1.1162 -1.1162 -1.0897 -1.0897 -1.0793 -1.0793 0.1669 0.1669 0.4305 0.4305 0.4908 0.4908 0.5533 0.5533 0.5850 0.5850 0.6137 0.6137 0.6366 0.6366 0.7539 0.7539 0.8256 0.8256 0.9501 0.9501 0.9820 0.9820 1.0735 1.0735 1.0883 1.0883 2.6039 2.6039 3.3214 3.3214 4.3107 4.3107 6.2304 6.2304 6.9083 6.9083 7.2550 7.2550 8.0061 8.0061 8.5427 8.5427 9.1327 9.1327 9.5725 9.5725 10.9925 10.9925 11.3238 11.3238 11.6170 11.6170 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 0.0000 0.0000 0.0000 0.0000 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 0.2709 0.4977 ( 12629 PWs) bands (ev): -45.5650 -45.5650 -45.5649 -45.5649 -45.5541 -45.5541 -45.5540 -45.5540 -17.6224 -17.6224 -17.6211 -17.6211 -17.6079 -17.6079 -17.6048 -17.6048 -17.4522 -17.4522 -17.4489 -17.4489 -17.4471 -17.4471 -17.4417 -17.4417 -17.4234 -17.4234 -17.4202 -17.4202 -17.4187 -17.4187 -17.4162 -17.4162 -1.1937 -1.1937 -1.1835 -1.1835 -1.1444 -1.1444 -1.1349 -1.1349 -1.1260 -1.1260 -1.1158 -1.1158 -1.1041 -1.1041 -1.0899 -1.0899 0.4310 0.4310 0.4657 0.4657 0.5254 0.5254 0.5488 0.5488 0.5805 0.5805 0.5978 0.5978 0.6377 0.6377 0.7275 0.7275 0.9104 0.9104 0.9771 0.9771 1.0418 1.0418 1.0887 1.0887 1.3167 1.3167 2.2606 2.2606 3.2024 3.2024 3.9747 3.9747 6.4403 6.4403 6.6814 6.6814 7.1943 7.1943 7.6163 7.6163 7.8567 7.8567 8.2405 8.2405 9.5900 9.5900 10.5423 10.5423 11.3879 11.3879 11.7457 11.7457 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5418 0.0000 ( 12630 PWs) bands (ev): -45.5653 -45.5653 -45.5653 -45.5653 -45.5539 -45.5539 -45.5535 -45.5535 -17.6251 -17.6251 -17.6246 -17.6246 -17.6028 -17.6028 -17.6001 -17.6001 -17.4547 -17.4547 -17.4536 -17.4536 -17.4391 -17.4391 -17.4388 -17.4388 -17.4262 -17.4262 -17.4251 -17.4251 -17.4193 -17.4193 -17.4146 -17.4146 -1.1856 -1.1856 -1.1573 -1.1573 -1.1475 -1.1475 -1.1394 -1.1394 -1.1269 -1.1269 -1.1060 -1.1060 -1.0881 -1.0881 -1.0758 -1.0758 0.2984 0.2984 0.4371 0.4371 0.4466 0.4466 0.5913 0.5913 0.5970 0.5970 0.6182 0.6182 0.6821 0.6821 0.7193 0.7193 0.8613 0.8613 0.9283 0.9283 0.9523 0.9523 1.0115 1.0115 1.0769 1.0769 1.6462 1.6462 3.4756 3.4756 4.2194 4.2194 7.4033 7.4033 7.9114 7.9114 7.9258 7.9258 8.1973 8.1973 8.3949 8.3949 9.0803 9.0803 10.4789 10.4789 10.6856 10.6856 11.0285 11.0285 11.2521 11.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5418 0.2489 ( 12628 PWs) bands (ev): -45.5652 -45.5652 -45.5652 -45.5652 -45.5540 -45.5540 -45.5537 -45.5537 -17.6240 -17.6240 -17.6235 -17.6235 -17.6046 -17.6046 -17.6019 -17.6019 -17.4535 -17.4535 -17.4526 -17.4526 -17.4409 -17.4409 -17.4395 -17.4395 -17.4266 -17.4266 -17.4237 -17.4237 -17.4184 -17.4184 -17.4153 -17.4153 -1.1837 -1.1837 -1.1616 -1.1616 -1.1517 -1.1517 -1.1349 -1.1349 -1.1226 -1.1226 -1.1103 -1.1103 -1.0863 -1.0863 -1.0748 -1.0748 0.3852 0.3852 0.4568 0.4568 0.4841 0.4841 0.5584 0.5584 0.5942 0.5942 0.6427 0.6427 0.6562 0.6562 0.7845 0.7845 0.8328 0.8328 0.9457 0.9457 1.0098 1.0098 1.0220 1.0220 1.0901 1.0901 1.8396 1.8396 3.3232 3.3232 4.1294 4.1294 6.3072 6.3072 6.5871 6.5871 8.1600 8.1600 8.7670 8.7670 9.0873 9.0873 9.3778 9.3778 9.8274 9.8274 10.0697 10.0697 10.8383 10.8383 11.5134 11.5134 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5418 0.4977 ( 12624 PWs) bands (ev): -45.5650 -45.5650 -45.5650 -45.5650 -45.5541 -45.5541 -45.5540 -45.5540 -17.6217 -17.6217 -17.6212 -17.6212 -17.6073 -17.6073 -17.6059 -17.6059 -17.4504 -17.4504 -17.4491 -17.4491 -17.4452 -17.4452 -17.4435 -17.4435 -17.4245 -17.4245 -17.4209 -17.4209 -17.4192 -17.4192 -17.4165 -17.4165 -1.1787 -1.1787 -1.1720 -1.1720 -1.1415 -1.1415 -1.1314 -1.1314 -1.1163 -1.1163 -1.1048 -1.1048 -1.0968 -1.0968 -1.0832 -1.0832 0.4514 0.4514 0.4889 0.4889 0.5345 0.5345 0.5557 0.5557 0.5930 0.5930 0.6222 0.6222 0.6603 0.6603 0.7399 0.7399 0.8955 0.8955 0.9615 0.9615 0.9944 0.9944 1.0288 1.0288 1.6123 1.6123 2.3874 2.3874 2.6459 2.6459 3.4263 3.4263 6.1725 6.1725 6.4106 6.4106 7.2651 7.2651 7.5230 7.5230 8.9865 8.9865 9.6529 9.6529 10.1437 10.1437 10.7767 10.7767 11.4312 11.4312 11.4979 11.4979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1043-0.0000 ( 12628 PWs) bands (ev): -45.5655 -45.5655 -45.5652 -45.5652 -45.5539 -45.5539 -45.5536 -45.5536 -17.6257 -17.6257 -17.6242 -17.6242 -17.6052 -17.6052 -17.5978 -17.5978 -17.4554 -17.4554 -17.4532 -17.4532 -17.4412 -17.4412 -17.4401 -17.4401 -17.4248 -17.4248 -17.4221 -17.4221 -17.4189 -17.4189 -17.4149 -17.4149 -1.2073 -1.2073 -1.1673 -1.1673 -1.1578 -1.1578 -1.1429 -1.1429 -1.1317 -1.1317 -1.1097 -1.1097 -1.0871 -1.0871 -1.0808 -1.0808 -0.0182 -0.0182 0.4141 0.4141 0.4642 0.4642 0.5640 0.5640 0.5875 0.5875 0.6185 0.6185 0.6692 0.6692 0.7060 0.7060 0.8649 0.8649 0.9014 0.9014 0.9970 0.9970 1.0542 1.0542 1.0761 1.0761 2.4193 2.4193 3.6580 3.6580 4.3729 4.3729 6.6840 6.6840 6.7805 6.7805 7.3095 7.3095 8.2977 8.2977 9.1488 9.1488 9.3921 9.3921 10.0044 10.0044 10.7681 10.7681 10.9656 10.9656 11.3521 11.3522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1043 0.2489 ( 12615 PWs) bands (ev): -45.5653 -45.5653 -45.5651 -45.5651 -45.5539 -45.5539 -45.5537 -45.5537 -17.6248 -17.6248 -17.6229 -17.6229 -17.6065 -17.6065 -17.5999 -17.5999 -17.4538 -17.4538 -17.4528 -17.4528 -17.4437 -17.4437 -17.4389 -17.4389 -17.4253 -17.4253 -17.4216 -17.4216 -17.4182 -17.4182 -17.4153 -17.4153 -1.2027 -1.2027 -1.1733 -1.1733 -1.1541 -1.1541 -1.1426 -1.1426 -1.1300 -1.1300 -1.1162 -1.1162 -1.0897 -1.0897 -1.0793 -1.0793 0.1669 0.1669 0.4305 0.4305 0.4908 0.4908 0.5533 0.5533 0.5850 0.5850 0.6137 0.6137 0.6366 0.6366 0.7539 0.7539 0.8256 0.8256 0.9501 0.9501 0.9820 0.9820 1.0735 1.0735 1.0883 1.0883 2.6039 2.6039 3.3214 3.3214 4.3107 4.3107 6.2304 6.2304 6.9083 6.9083 7.2550 7.2550 8.0061 8.0061 8.5427 8.5427 9.1327 9.1327 9.5725 9.5725 10.9925 10.9925 11.3238 11.3238 11.6170 11.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1043 0.4977 ( 12629 PWs) bands (ev): -45.5650 -45.5650 -45.5649 -45.5649 -45.5541 -45.5541 -45.5540 -45.5540 -17.6224 -17.6224 -17.6211 -17.6211 -17.6079 -17.6079 -17.6048 -17.6048 -17.4522 -17.4522 -17.4489 -17.4489 -17.4471 -17.4471 -17.4417 -17.4417 -17.4234 -17.4234 -17.4202 -17.4202 -17.4187 -17.4187 -17.4162 -17.4162 -1.1937 -1.1937 -1.1835 -1.1835 -1.1444 -1.1444 -1.1349 -1.1349 -1.1260 -1.1260 -1.1158 -1.1158 -1.1041 -1.1041 -1.0899 -1.0899 0.4310 0.4310 0.4657 0.4657 0.5254 0.5254 0.5488 0.5488 0.5805 0.5805 0.5978 0.5978 0.6377 0.6377 0.7275 0.7275 0.9104 0.9104 0.9771 0.9771 1.0418 1.0418 1.0887 1.0887 1.3167 1.3167 2.2606 2.2606 3.2024 3.2024 3.9747 3.9747 6.4403 6.4403 6.6814 6.6814 7.1943 7.1943 7.6163 7.6163 7.8567 7.8567 8.2405 8.2405 9.5900 9.5900 10.5423 10.5423 11.3879 11.3879 11.7457 11.7457 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3752-0.0000 ( 12628 PWs) bands (ev): -45.5653 -45.5653 -45.5653 -45.5653 -45.5539 -45.5539 -45.5535 -45.5535 -17.6254 -17.6254 -17.6243 -17.6243 -17.6029 -17.6029 -17.6001 -17.6001 -17.4551 -17.4551 -17.4532 -17.4532 -17.4391 -17.4391 -17.4388 -17.4388 -17.4261 -17.4261 -17.4252 -17.4252 -17.4194 -17.4194 -17.4145 -17.4145 -1.1863 -1.1863 -1.1614 -1.1614 -1.1466 -1.1466 -1.1351 -1.1351 -1.1264 -1.1264 -1.1076 -1.1076 -1.0861 -1.0861 -1.0778 -1.0778 0.2615 0.2615 0.4251 0.4251 0.4643 0.4643 0.5818 0.5818 0.6063 0.6063 0.6252 0.6252 0.6519 0.6519 0.7626 0.7626 0.8811 0.8811 0.8922 0.8922 0.9773 0.9773 1.0161 1.0161 1.0562 1.0562 1.8500 1.8500 2.8798 2.8798 4.8142 4.8142 7.1143 7.1143 7.7190 7.7190 7.9956 7.9956 8.5040 8.5040 8.7012 8.7012 9.4634 9.4634 9.7892 9.7892 10.1345 10.1345 10.2501 10.2501 10.3334 10.3334 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 0.0517 0.0517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3752 0.2489 ( 12617 PWs) bands (ev): -45.5652 -45.5652 -45.5652 -45.5652 -45.5540 -45.5540 -45.5537 -45.5537 -17.6241 -17.6241 -17.6233 -17.6233 -17.6046 -17.6046 -17.6019 -17.6019 -17.4536 -17.4536 -17.4524 -17.4524 -17.4409 -17.4409 -17.4395 -17.4395 -17.4266 -17.4266 -17.4237 -17.4237 -17.4184 -17.4184 -17.4153 -17.4153 -1.1831 -1.1831 -1.1619 -1.1619 -1.1528 -1.1528 -1.1325 -1.1325 -1.1226 -1.1226 -1.1108 -1.1108 -1.0862 -1.0862 -1.0759 -1.0759 0.3707 0.3707 0.4543 0.4543 0.4875 0.4875 0.5571 0.5571 0.6118 0.6118 0.6311 0.6311 0.6369 0.6369 0.7650 0.7650 0.8416 0.8416 0.9603 0.9603 1.0048 1.0048 1.0327 1.0327 1.0775 1.0775 2.0543 2.0543 2.9528 2.9528 4.1836 4.1836 6.5364 6.5364 7.3674 7.3674 7.7421 7.7421 8.0737 8.0737 8.3633 8.3633 9.6472 9.6472 10.0913 10.0913 10.7437 10.7437 11.2834 11.2834 11.4932 11.4932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3752 0.4977 ( 12652 PWs) bands (ev): -45.5650 -45.5650 -45.5650 -45.5650 -45.5541 -45.5541 -45.5540 -45.5540 -17.6217 -17.6217 -17.6212 -17.6212 -17.6074 -17.6074 -17.6059 -17.6059 -17.4505 -17.4505 -17.4491 -17.4491 -17.4453 -17.4453 -17.4434 -17.4434 -17.4245 -17.4245 -17.4210 -17.4210 -17.4192 -17.4192 -17.4165 -17.4165 -1.1788 -1.1788 -1.1722 -1.1722 -1.1419 -1.1419 -1.1300 -1.1300 -1.1177 -1.1177 -1.1032 -1.1032 -1.0979 -1.0979 -1.0831 -1.0831 0.4508 0.4508 0.4930 0.4930 0.5293 0.5293 0.5623 0.5623 0.5809 0.5809 0.6347 0.6347 0.6644 0.6644 0.7367 0.7367 0.8875 0.8875 0.9574 0.9574 0.9988 0.9988 1.0278 1.0278 1.5640 1.5640 2.4908 2.4908 2.6671 2.6671 3.4196 3.4196 5.6067 5.6067 6.2540 6.2540 8.0797 8.0797 8.3612 8.3612 8.9856 8.9856 9.7772 9.7772 9.8482 9.8482 10.0976 10.0976 10.2973 10.2973 10.8306 10.8306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4375 0.0000 ( 12617 PWs) bands (ev): -45.5654 -45.5654 -45.5652 -45.5652 -45.5540 -45.5540 -45.5534 -45.5534 -17.6266 -17.6266 -17.6236 -17.6236 -17.6034 -17.6034 -17.5998 -17.5998 -17.4547 -17.4547 -17.4536 -17.4536 -17.4415 -17.4415 -17.4399 -17.4399 -17.4244 -17.4244 -17.4229 -17.4229 -17.4201 -17.4201 -17.4141 -17.4141 -1.2030 -1.2030 -1.1666 -1.1666 -1.1549 -1.1549 -1.1403 -1.1403 -1.1350 -1.1350 -1.1110 -1.1110 -1.0908 -1.0908 -1.0743 -1.0743 0.2683 0.2683 0.3962 0.3962 0.4496 0.4496 0.5580 0.5580 0.5855 0.5855 0.6166 0.6166 0.6696 0.6696 0.7808 0.7808 0.8735 0.8735 0.9351 0.9351 0.9664 0.9664 1.0718 1.0718 1.0997 1.0997 2.1103 2.1103 2.6923 2.6923 5.3002 5.3002 6.1627 6.1627 7.4663 7.4663 7.9164 7.9164 8.1447 8.1447 8.7756 8.7756 9.4225 9.4225 9.8238 9.8238 9.9787 9.9787 11.2652 11.2652 11.5065 11.5065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4375 0.2489 ( 12628 PWs) bands (ev): -45.5653 -45.5653 -45.5651 -45.5651 -45.5541 -45.5541 -45.5536 -45.5536 -17.6253 -17.6253 -17.6228 -17.6228 -17.6049 -17.6049 -17.6018 -17.6018 -17.4540 -17.4540 -17.4525 -17.4525 -17.4434 -17.4434 -17.4391 -17.4391 -17.4272 -17.4272 -17.4216 -17.4216 -17.4180 -17.4180 -17.4148 -17.4148 -1.2011 -1.2011 -1.1726 -1.1726 -1.1548 -1.1548 -1.1368 -1.1368 -1.1297 -1.1297 -1.1141 -1.1141 -1.0888 -1.0888 -1.0785 -1.0785 0.3447 0.3447 0.4174 0.4174 0.4859 0.4859 0.5508 0.5508 0.5833 0.5833 0.6207 0.6207 0.6468 0.6468 0.7947 0.7947 0.8612 0.8612 0.9780 0.9780 1.0414 1.0414 1.0733 1.0733 1.1148 1.1148 2.2832 2.2832 2.7891 2.7891 4.8256 4.8256 5.8723 5.8723 6.3828 6.3828 7.4687 7.4687 7.7975 7.7975 9.0592 9.0592 9.7387 9.7387 10.1558 10.1558 10.9547 10.9547 11.5253 11.5253 11.9615 11.9615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4375 0.4977 ( 12655 PWs) bands (ev): -45.5650 -45.5650 -45.5650 -45.5650 -45.5541 -45.5541 -45.5540 -45.5540 -17.6224 -17.6224 -17.6213 -17.6213 -17.6074 -17.6074 -17.6059 -17.6059 -17.4516 -17.4516 -17.4491 -17.4491 -17.4466 -17.4466 -17.4425 -17.4425 -17.4258 -17.4258 -17.4212 -17.4212 -17.4174 -17.4174 -17.4152 -17.4152 -1.1956 -1.1956 -1.1857 -1.1857 -1.1424 -1.1424 -1.1302 -1.1302 -1.1190 -1.1190 -1.1119 -1.1119 -1.1017 -1.1017 -1.0902 -1.0902 0.4272 0.4272 0.4606 0.4606 0.5136 0.5136 0.5461 0.5461 0.5728 0.5728 0.6025 0.6025 0.6537 0.6537 0.7457 0.7457 0.9240 0.9240 0.9889 0.9889 1.0184 1.0184 1.0592 1.0592 1.6793 1.6793 2.4920 2.4920 2.8943 2.8943 3.8111 3.8111 5.1540 5.1540 5.9815 5.9815 7.0997 7.0997 7.8241 7.8241 8.3911 8.3911 9.1438 9.1438 10.9582 10.9582 11.6958 11.6958 12.1113 12.1113 12.1963 12.1963 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 0.1377 0.1377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1666-0.0000 ( 12641 PWs) bands (ev): -45.5655 -45.5655 -45.5651 -45.5651 -45.5539 -45.5539 -45.5535 -45.5535 -17.6268 -17.6268 -17.6236 -17.6236 -17.6055 -17.6055 -17.5978 -17.5978 -17.4550 -17.4550 -17.4537 -17.4537 -17.4428 -17.4428 -17.4413 -17.4413 -17.4231 -17.4231 -17.4206 -17.4206 -17.4195 -17.4195 -17.4145 -17.4145 -1.2267 -1.2267 -1.1814 -1.1814 -1.1538 -1.1538 -1.1497 -1.1497 -1.1408 -1.1408 -1.1135 -1.1135 -1.0902 -1.0902 -1.0781 -1.0781 -0.0040 -0.0040 0.3866 0.3866 0.4585 0.4585 0.5501 0.5501 0.5776 0.5776 0.6201 0.6201 0.6781 0.6781 0.7121 0.7121 0.8624 0.8624 0.9329 0.9329 0.9873 0.9873 1.0929 1.0929 1.1166 1.1166 2.9231 2.9231 3.0738 3.0738 5.2516 5.2516 5.4260 5.4260 6.8644 6.8644 7.2866 7.2866 7.9840 7.9840 9.1807 9.1807 9.6442 9.6442 9.7077 9.7077 10.5471 10.5471 11.5535 11.5535 11.8074 11.8074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1666 0.2489 ( 12616 PWs) bands (ev): -45.5654 -45.5654 -45.5650 -45.5650 -45.5540 -45.5540 -45.5536 -45.5536 -17.6256 -17.6256 -17.6227 -17.6227 -17.6066 -17.6066 -17.5999 -17.5999 -17.4542 -17.4542 -17.4528 -17.4528 -17.4452 -17.4452 -17.4392 -17.4392 -17.4258 -17.4258 -17.4198 -17.4198 -17.4177 -17.4177 -17.4148 -17.4148 -1.2225 -1.2225 -1.1875 -1.1875 -1.1533 -1.1533 -1.1463 -1.1463 -1.1380 -1.1380 -1.1178 -1.1178 -1.0920 -1.0920 -1.0815 -1.0815 0.1600 0.1600 0.4058 0.4058 0.4853 0.4853 0.5521 0.5521 0.5726 0.5726 0.6090 0.6090 0.6417 0.6417 0.8006 0.8006 0.8185 0.8185 0.9664 0.9664 0.9980 0.9980 1.0847 1.0847 1.1278 1.1278 2.9818 2.9818 3.0948 3.0948 5.1844 5.1844 5.5018 5.5018 5.7109 5.7109 7.4283 7.4283 8.0303 8.0303 8.0968 8.0968 9.2862 9.2862 10.2320 10.2320 11.1184 11.1184 11.5641 11.5641 11.5883 11.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1666 0.4977 ( 12644 PWs) bands (ev): -45.5651 -45.5651 -45.5649 -45.5649 -45.5541 -45.5541 -45.5540 -45.5540 -17.6230 -17.6230 -17.6214 -17.6214 -17.6079 -17.6079 -17.6048 -17.6048 -17.4529 -17.4529 -17.4498 -17.4498 -17.4473 -17.4473 -17.4415 -17.4415 -17.4249 -17.4249 -17.4205 -17.4205 -17.4169 -17.4169 -17.4148 -17.4148 -1.2124 -1.2124 -1.1998 -1.1998 -1.1449 -1.1449 -1.1350 -1.1350 -1.1266 -1.1266 -1.1218 -1.1218 -1.1071 -1.1071 -1.0966 -1.0966 0.3944 0.3944 0.4457 0.4457 0.4998 0.4998 0.5384 0.5384 0.5697 0.5697 0.5959 0.5959 0.6323 0.6323 0.7391 0.7391 0.9423 0.9423 1.0104 1.0104 1.0525 1.0525 1.1157 1.1157 1.3892 1.3892 2.3059 2.3059 3.5999 3.5999 4.4609 4.4609 5.4700 5.4700 6.1736 6.1736 6.5856 6.5856 7.0329 7.0329 7.8270 7.8270 8.7280 8.7280 10.4080 10.4080 11.0568 11.0568 11.5001 11.5001 12.1262 12.1262 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 0.9558 0.9558 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 =-0.5000-0.2086 0.0000 ( 12630 PWs) bands (ev): -45.5653 -45.5653 -45.5653 -45.5653 -45.5539 -45.5539 -45.5535 -45.5535 -17.6251 -17.6251 -17.6246 -17.6246 -17.6028 -17.6028 -17.6001 -17.6001 -17.4547 -17.4547 -17.4536 -17.4536 -17.4391 -17.4391 -17.4388 -17.4388 -17.4262 -17.4262 -17.4251 -17.4251 -17.4193 -17.4193 -17.4146 -17.4146 -1.1856 -1.1856 -1.1573 -1.1573 -1.1475 -1.1475 -1.1394 -1.1394 -1.1269 -1.1269 -1.1060 -1.1060 -1.0881 -1.0881 -1.0758 -1.0758 0.2984 0.2984 0.4371 0.4371 0.4466 0.4466 0.5913 0.5913 0.5970 0.5970 0.6182 0.6182 0.6821 0.6821 0.7193 0.7193 0.8613 0.8613 0.9283 0.9283 0.9523 0.9523 1.0115 1.0115 1.0769 1.0769 1.6462 1.6462 3.4756 3.4756 4.2194 4.2194 7.4033 7.4033 7.9114 7.9114 7.9258 7.9258 8.1973 8.1973 8.3949 8.3949 9.0803 9.0803 10.4789 10.4789 10.6856 10.6856 11.0285 11.0285 11.2521 11.2522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2086 0.2489 ( 12628 PWs) bands (ev): -45.5652 -45.5652 -45.5652 -45.5652 -45.5540 -45.5540 -45.5537 -45.5537 -17.6240 -17.6240 -17.6235 -17.6235 -17.6046 -17.6046 -17.6019 -17.6019 -17.4535 -17.4535 -17.4526 -17.4526 -17.4409 -17.4409 -17.4395 -17.4395 -17.4266 -17.4266 -17.4237 -17.4237 -17.4184 -17.4184 -17.4153 -17.4153 -1.1837 -1.1837 -1.1616 -1.1616 -1.1517 -1.1517 -1.1349 -1.1349 -1.1226 -1.1226 -1.1103 -1.1103 -1.0863 -1.0863 -1.0748 -1.0748 0.3852 0.3852 0.4568 0.4568 0.4841 0.4841 0.5584 0.5584 0.5942 0.5942 0.6427 0.6427 0.6562 0.6562 0.7845 0.7845 0.8328 0.8328 0.9457 0.9457 1.0098 1.0098 1.0220 1.0220 1.0901 1.0901 1.8396 1.8396 3.3232 3.3232 4.1294 4.1294 6.3072 6.3072 6.5871 6.5871 8.1600 8.1600 8.7670 8.7670 9.0873 9.0873 9.3778 9.3778 9.8274 9.8274 10.0697 10.0697 10.8383 10.8383 11.5134 11.5134 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2086 0.4977 ( 12624 PWs) bands (ev): -45.5650 -45.5650 -45.5650 -45.5650 -45.5541 -45.5541 -45.5540 -45.5540 -17.6217 -17.6217 -17.6212 -17.6212 -17.6073 -17.6073 -17.6059 -17.6059 -17.4504 -17.4504 -17.4491 -17.4491 -17.4452 -17.4452 -17.4435 -17.4435 -17.4245 -17.4245 -17.4209 -17.4209 -17.4192 -17.4192 -17.4165 -17.4165 -1.1787 -1.1787 -1.1720 -1.1720 -1.1415 -1.1415 -1.1314 -1.1314 -1.1163 -1.1163 -1.1048 -1.1048 -1.0968 -1.0968 -1.0832 -1.0832 0.4514 0.4514 0.4889 0.4889 0.5345 0.5345 0.5557 0.5557 0.5930 0.5930 0.6222 0.6222 0.6603 0.6603 0.7399 0.7399 0.8955 0.8955 0.9615 0.9615 0.9944 0.9944 1.0288 1.0288 1.6123 1.6123 2.3874 2.3874 2.6459 2.6459 3.4263 3.4263 6.1725 6.1725 6.4106 6.4106 7.2651 7.2651 7.5230 7.5230 8.9865 8.9865 9.6529 9.6529 10.1437 10.1437 10.7767 10.7767 11.4312 11.4312 11.4979 11.4979 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0623 0.0000 ( 12617 PWs) bands (ev): -45.5654 -45.5654 -45.5652 -45.5652 -45.5540 -45.5540 -45.5534 -45.5534 -17.6266 -17.6266 -17.6236 -17.6236 -17.6034 -17.6034 -17.5998 -17.5998 -17.4547 -17.4547 -17.4536 -17.4536 -17.4415 -17.4415 -17.4399 -17.4399 -17.4244 -17.4244 -17.4229 -17.4229 -17.4201 -17.4201 -17.4141 -17.4141 -1.2030 -1.2030 -1.1666 -1.1666 -1.1549 -1.1549 -1.1403 -1.1403 -1.1350 -1.1350 -1.1110 -1.1110 -1.0908 -1.0908 -1.0743 -1.0743 0.2683 0.2683 0.3962 0.3962 0.4496 0.4496 0.5580 0.5580 0.5855 0.5855 0.6166 0.6166 0.6696 0.6696 0.7808 0.7808 0.8735 0.8735 0.9351 0.9351 0.9664 0.9664 1.0718 1.0718 1.0997 1.0997 2.1103 2.1103 2.6923 2.6923 5.3002 5.3002 6.1627 6.1627 7.4663 7.4663 7.9164 7.9164 8.1447 8.1447 8.7756 8.7756 9.4225 9.4225 9.8238 9.8238 9.9787 9.9787 11.2652 11.2652 11.5065 11.5065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0623 0.2489 ( 12628 PWs) bands (ev): -45.5653 -45.5653 -45.5651 -45.5651 -45.5541 -45.5541 -45.5536 -45.5536 -17.6253 -17.6253 -17.6228 -17.6228 -17.6049 -17.6049 -17.6018 -17.6018 -17.4540 -17.4540 -17.4525 -17.4525 -17.4434 -17.4434 -17.4391 -17.4391 -17.4272 -17.4272 -17.4216 -17.4216 -17.4180 -17.4180 -17.4148 -17.4148 -1.2011 -1.2011 -1.1726 -1.1726 -1.1548 -1.1548 -1.1368 -1.1368 -1.1297 -1.1297 -1.1141 -1.1141 -1.0888 -1.0888 -1.0785 -1.0785 0.3447 0.3447 0.4174 0.4174 0.4859 0.4859 0.5508 0.5508 0.5833 0.5833 0.6207 0.6207 0.6468 0.6468 0.7947 0.7947 0.8612 0.8612 0.9780 0.9780 1.0414 1.0414 1.0733 1.0733 1.1148 1.1148 2.2832 2.2832 2.7891 2.7891 4.8256 4.8256 5.8723 5.8723 6.3828 6.3828 7.4687 7.4687 7.7975 7.7975 9.0592 9.0592 9.7387 9.7387 10.1558 10.1558 10.9547 10.9547 11.5253 11.5253 11.9615 11.9615 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0623 0.4977 ( 12655 PWs) bands (ev): -45.5650 -45.5650 -45.5650 -45.5650 -45.5541 -45.5541 -45.5540 -45.5540 -17.6224 -17.6224 -17.6213 -17.6213 -17.6074 -17.6074 -17.6059 -17.6059 -17.4516 -17.4516 -17.4491 -17.4491 -17.4466 -17.4466 -17.4425 -17.4425 -17.4258 -17.4258 -17.4212 -17.4212 -17.4174 -17.4174 -17.4152 -17.4152 -1.1956 -1.1956 -1.1857 -1.1857 -1.1424 -1.1424 -1.1302 -1.1302 -1.1190 -1.1190 -1.1119 -1.1119 -1.1017 -1.1017 -1.0902 -1.0902 0.4272 0.4272 0.4606 0.4606 0.5136 0.5136 0.5461 0.5461 0.5728 0.5728 0.6025 0.6025 0.6537 0.6537 0.7457 0.7457 0.9240 0.9240 0.9889 0.9889 1.0184 1.0184 1.0592 1.0592 1.6793 1.6793 2.4920 2.4920 2.8943 2.8943 3.8111 3.8111 5.1540 5.1540 5.9815 5.9815 7.0997 7.0997 7.8241 7.8241 8.3911 8.3911 9.1438 9.1438 10.9582 10.9582 11.6958 11.6958 12.1113 12.1113 12.1963 12.1963 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 0.1377 0.1377 0.0000 0.0000 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 =-0.5000-0.7503 0.0000 ( 12668 PWs) bands (ev): -45.5655 -45.5655 -45.5652 -45.5652 -45.5541 -45.5541 -45.5534 -45.5534 -17.6275 -17.6275 -17.6233 -17.6233 -17.6039 -17.6039 -17.5996 -17.5996 -17.4549 -17.4549 -17.4537 -17.4537 -17.4432 -17.4432 -17.4412 -17.4412 -17.4227 -17.4227 -17.4219 -17.4219 -17.4202 -17.4202 -17.4138 -17.4138 -1.2230 -1.2230 -1.1816 -1.1816 -1.1582 -1.1582 -1.1440 -1.1440 -1.1387 -1.1387 -1.1143 -1.1143 -1.0944 -1.0944 -1.0715 -1.0715 0.2603 0.2603 0.3694 0.3694 0.4513 0.4513 0.5338 0.5338 0.5800 0.5800 0.6064 0.6064 0.6761 0.6761 0.8460 0.8460 0.8687 0.8687 0.9497 0.9497 0.9722 0.9722 1.1211 1.1211 1.1441 1.1441 2.2093 2.2093 2.7806 2.7806 4.9611 4.9611 6.2641 6.2641 7.5793 7.5793 7.7339 7.7339 8.1961 8.1961 8.8570 8.8570 9.2172 9.2172 9.2430 9.2430 9.3834 9.3834 11.5271 11.5271 12.0185 12.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7503 0.2489 ( 12656 PWs) bands (ev): -45.5654 -45.5654 -45.5651 -45.5651 -45.5541 -45.5541 -45.5535 -45.5535 -17.6260 -17.6260 -17.6226 -17.6226 -17.6052 -17.6052 -17.6018 -17.6018 -17.4544 -17.4544 -17.4524 -17.4524 -17.4451 -17.4451 -17.4394 -17.4394 -17.4275 -17.4275 -17.4200 -17.4200 -17.4176 -17.4176 -17.4143 -17.4143 -1.2203 -1.2203 -1.1876 -1.1876 -1.1557 -1.1557 -1.1402 -1.1402 -1.1348 -1.1348 -1.1159 -1.1159 -1.0916 -1.0916 -1.0808 -1.0808 0.3215 0.3215 0.3906 0.3906 0.4821 0.4821 0.5427 0.5427 0.5739 0.5739 0.6080 0.6080 0.6487 0.6487 0.7994 0.7994 0.8890 0.8890 1.0001 1.0001 1.0605 1.0605 1.1251 1.1251 1.1704 1.1704 2.3922 2.3922 2.9201 2.9201 5.2259 5.2259 5.5183 5.5183 5.7332 5.7332 7.0690 7.0690 7.9281 7.9281 9.0385 9.0385 9.3700 9.3700 10.3331 10.3331 11.1687 11.1687 12.0985 12.0985 12.1562 12.1562 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 0.6031 0.6031 0.0000 0.0000 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 =-0.5000-0.7503 0.4977 ( 12676 PWs) bands (ev): -45.5651 -45.5651 -45.5650 -45.5650 -45.5541 -45.5541 -45.5539 -45.5539 -17.6230 -17.6230 -17.6215 -17.6215 -17.6074 -17.6074 -17.6059 -17.6059 -17.4523 -17.4523 -17.4498 -17.4498 -17.4471 -17.4471 -17.4421 -17.4421 -17.4267 -17.4267 -17.4214 -17.4214 -17.4161 -17.4161 -17.4141 -17.4141 -1.2129 -1.2129 -1.2013 -1.2013 -1.1424 -1.1424 -1.1319 -1.1319 -1.1195 -1.1195 -1.1183 -1.1183 -1.1064 -1.1064 -1.0961 -1.0961 0.4040 0.4040 0.4329 0.4329 0.4869 0.4869 0.5394 0.5394 0.5680 0.5680 0.5929 0.5929 0.6597 0.6597 0.7510 0.7510 0.9498 0.9498 1.0120 1.0120 1.0360 1.0360 1.0814 1.0814 1.7630 1.7630 2.4673 2.4673 3.4001 3.4001 4.3059 4.3059 4.7510 4.7510 5.4553 5.4553 6.0377 6.0377 7.0473 7.0473 9.4437 9.4437 9.7175 9.7175 11.3670 11.3670 11.7260 11.7260 12.1738 12.1738 12.3404 12.3404 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 0.8824 0.8824 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 7.0747 ev ! total energy = -788.12823991 Ry Harris-Foulkes estimate = -788.12823991 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -375.22136495 Ry hartree contribution = 235.89920155 Ry xc contribution = -187.01870503 Ry ewald contribution = -461.78719664 Ry smearing contrib. (-TS) = -0.00017483 Ry convergence has been achieved in 11 iterations Writing output data file NaHg.save init_run : 19.82s CPU 29.64s WALL ( 1 calls) electrons : 487.70s CPU 497.03s WALL ( 1 calls) Called by init_run: wfcinit : 9.68s CPU 10.61s WALL ( 1 calls) potinit : 0.33s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 433.44s CPU 440.55s WALL ( 12 calls) sum_band : 47.51s CPU 48.08s WALL ( 12 calls) v_of_rho : 0.36s CPU 1.02s WALL ( 12 calls) v_h : 0.04s CPU 0.05s WALL ( 12 calls) v_xc : 0.31s CPU 0.69s WALL ( 12 calls) newd : 6.56s CPU 6.66s WALL ( 12 calls) mix_rho : 0.34s CPU 1.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.68s WALL ( 750 calls) cegterg : 421.48s CPU 428.42s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.33s CPU 3.38s WALL ( 360 calls) addusdens : 2.61s CPU 2.64s WALL ( 12 calls) Called by *egterg: h_psi : 207.08s CPU 209.21s WALL ( 1601 calls) s_psi : 21.10s CPU 21.14s WALL ( 1601 calls) g_psi : 0.54s CPU 0.52s WALL ( 1211 calls) cdiaghg : 121.18s CPU 121.06s WALL ( 1541 calls) cegterg:over : 35.67s CPU 35.57s WALL ( 1211 calls) cegterg:upda : 14.63s CPU 14.86s WALL ( 1211 calls) cegterg:last : 6.30s CPU 6.38s WALL ( 361 calls) Called by h_psi: h_psi:vloc : 164.88s CPU 166.09s WALL ( 1601 calls) h_psi:vnl : 41.48s CPU 42.27s WALL ( 1601 calls) add_vuspsi : 17.36s CPU 17.80s WALL ( 1601 calls) General routines calbec : 32.27s CPU 32.62s WALL ( 1961 calls) fft : 0.80s CPU 1.96s WALL ( 366 calls) ffts : 0.09s CPU 0.10s WALL ( 96 calls) fftw : 178.85s CPU 179.99s WALL ( 486744 calls) interpolate : 0.25s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 82.45s CPU 82.50s WALL ( 487206 calls) PWSCF : 8m43.76s CPU 9m38.30s WALL This run was terminated on: 14:15:39 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=