Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:25:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 40 11 2711 1393 209 Max 64 41 12 2718 1413 216 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.55 Mb ( 360, 100) NL pseudopotentials 0.53 Mb ( 180, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2718) G-vector shells 0.01 Mb ( 1384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 360, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.59 Mb ( 192, 2, 100) Arrays for rho mixing 0.78 Mb ( 6400, 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 5.7 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 5.8 total cpu time spent up to now is 38.4 secs total energy = -788.08543192 Ry Harris-Foulkes estimate = -788.15728514 Ry estimated scf accuracy < 0.10525956 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.1 total cpu time spent up to now is 54.1 secs total energy = -788.11105982 Ry Harris-Foulkes estimate = -788.14816799 Ry estimated scf accuracy < 0.06477154 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 66.3 secs total energy = -788.12622035 Ry Harris-Foulkes estimate = -788.12811035 Ry estimated scf accuracy < 0.00393558 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 4.2 total cpu time spent up to now is 83.0 secs total energy = -788.12818251 Ry Harris-Foulkes estimate = -788.12824775 Ry estimated scf accuracy < 0.00030988 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 3.4 total cpu time spent up to now is 95.4 secs total energy = -788.12822907 Ry Harris-Foulkes estimate = -788.12824542 Ry estimated scf accuracy < 0.00003276 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 3.8 total cpu time spent up to now is 108.9 secs total energy = -788.12823784 Ry Harris-Foulkes estimate = -788.12823944 Ry estimated scf accuracy < 0.00000343 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 125.2 secs total energy = -788.12823987 Ry Harris-Foulkes estimate = -788.12823992 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 2.7 total cpu time spent up to now is 137.6 secs total energy = -788.12823990 Ry Harris-Foulkes estimate = -788.12823991 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 154.0 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 -45.5536 -45.5536 -17.6261 -17.6261 -17.6239 -17.6239 -17.6065 -17.6065 -17.5964 -17.5964 -17.4557 -17.4557 -17.4531 -17.4531 -17.4423 -17.4423 -17.4414 -17.4414 -17.4233 -17.4233 -17.4198 -17.4198 -17.4185 -17.4185 -17.4153 -17.4153 -1.2305 -1.2305 -1.1815 -1.1815 -1.1672 -1.1672 -1.1410 -1.1410 -1.1379 -1.1379 -1.1127 -1.1127 -1.0886 -1.0886 -1.0854 -1.0854 -0.2302 -0.2302 0.4063 0.4063 0.4622 0.4622 0.5596 0.5596 0.5742 0.5742 0.6218 0.6218 0.6667 0.6667 0.6964 0.6964 0.8799 0.8799 0.8847 0.8847 1.0266 1.0266 1.0759 1.0759 1.1036 1.1036 3.2002 3.2002 3.9449 3.9449 4.5362 4.5362 5.7871 5.7871 6.4647 6.4647 7.0236 7.0236 7.1414 7.1414 9.5622 9.5622 9.7414 9.7414 10.1575 10.1575 11.1667 11.1667 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 -17.6227 -17.6227 -17.6076 -17.6076 -17.5987 -17.5987 -17.4541 -17.4541 -17.4531 -17.4531 -17.4453 -17.4453 -17.4390 -17.4390 -17.4238 -17.4238 -17.4201 -17.4201 -17.4179 -17.4179 -17.4153 -17.4153 -1.2243 -1.2243 -1.1877 -1.1877 -1.1594 -1.1594 -1.1433 -1.1433 -1.1381 -1.1381 -1.1213 -1.1213 -1.0949 -1.0949 -1.0824 -1.0824 -0.0185 -0.0185 0.4228 0.4228 0.4857 0.4857 0.5596 0.5596 0.5715 0.5715 0.5999 0.5999 0.6270 0.6270 0.7359 0.7359 0.8265 0.8265 0.9652 0.9652 0.9924 0.9924 1.1047 1.1047 1.1201 1.1201 3.2926 3.2926 3.3807 3.3807 4.6383 4.6383 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 11.8306 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 -17.4159 -17.4159 -1.2118 -1.2118 -1.1990 -1.1990 -1.1458 -1.1458 -1.1400 -1.1400 -1.1322 -1.1322 -1.1252 -1.1252 -1.1137 -1.1137 -1.0932 -1.0932 0.3856 0.3856 0.4553 0.4553 0.5128 0.5128 0.5374 0.5374 0.5784 0.5784 0.5925 0.5925 0.6120 0.6120 0.7193 0.7193 0.9162 0.9162 0.9842 0.9842 1.0834 1.0834 1.1389 1.1389 1.1998 1.1998 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 9.3853 9.3853 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): -45.5654 -45.5654 -45.5652 -45.5652 -45.5538 -45.5538 -45.5536 -45.5536 -17.6257 -17.6257 -17.6241 -17.6241 -17.6052 -17.6052 -17.5977 -17.5977 -17.4553 -17.4553 -17.4532 -17.4532 -17.4412 -17.4412 -17.4401 -17.4401 -17.4248 -17.4248 -17.4220 -17.4220 -17.4189 -17.4189 -17.4149 -17.4149 -1.2075 -1.2075 -1.1674 -1.1674 -1.1580 -1.1580 -1.1430 -1.1430 -1.1319 -1.1319 -1.1098 -1.1098 -1.0873 -1.0873 -1.0810 -1.0810 -0.0183 -0.0183 0.4140 0.4140 0.4641 0.4641 0.5638 0.5638 0.5873 0.5873 0.6183 0.6183 0.6690 0.6690 0.7058 0.7058 0.8648 0.8648 0.9012 0.9012 0.9968 0.9968 1.0540 1.0540 1.0760 1.0760 2.4193 2.4193 3.6580 3.6580 4.3728 4.3728 6.6840 6.6840 6.7805 6.7805 7.3095 7.3095 8.2977 8.2977 9.1488 9.1488 9.3920 9.3920 10.0044 10.0044 10.7681 10.7681 10.9656 10.9656 11.3521 11.3521 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 -17.6247 -17.6247 -17.6229 -17.6229 -17.6064 -17.6064 -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 -1.2029 -1.2029 -1.1734 -1.1734 -1.1542 -1.1542 -1.1428 -1.1428 -1.1302 -1.1302 -1.1164 -1.1164 -1.0899 -1.0899 -1.0795 -1.0795 0.1669 0.1669 0.4303 0.4303 0.4907 0.4907 0.5531 0.5531 0.5849 0.5849 0.6135 0.6135 0.6364 0.6364 0.7538 0.7538 0.8254 0.8254 0.9499 0.9499 0.9819 0.9819 1.0733 1.0733 1.0881 1.0881 2.6038 2.6038 3.3214 3.3214 4.3106 4.3106 6.2304 6.2304 6.9083 6.9083 7.2549 7.2549 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 -1.1939 -1.1939 -1.1836 -1.1836 -1.1446 -1.1446 -1.1351 -1.1351 -1.1262 -1.1262 -1.1160 -1.1160 -1.1043 -1.1043 -1.0901 -1.0901 0.4308 0.4308 0.4655 0.4655 0.5252 0.5252 0.5486 0.5486 0.5804 0.5804 0.5977 0.5977 0.6375 0.6375 0.7274 0.7274 0.9102 0.9102 0.9770 0.9770 1.0417 1.0417 1.0885 1.0885 1.3166 1.3166 2.2606 2.2606 3.2024 3.2024 3.9747 3.9747 6.4403 6.4403 6.6814 6.6814 7.1943 7.1943 7.6162 7.6162 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 -17.4535 -17.4535 -17.4391 -17.4391 -17.4388 -17.4388 -17.4262 -17.4262 -17.4251 -17.4251 -17.4193 -17.4193 -17.4146 -17.4146 -1.1858 -1.1858 -1.1575 -1.1575 -1.1477 -1.1477 -1.1395 -1.1395 -1.1270 -1.1270 -1.1061 -1.1061 -1.0882 -1.0882 -1.0759 -1.0759 0.2983 0.2983 0.4370 0.4370 0.4464 0.4464 0.5911 0.5911 0.5969 0.5969 0.6180 0.6180 0.6819 0.6819 0.7191 0.7191 0.8611 0.8611 0.9281 0.9281 0.9521 0.9521 1.0113 1.0113 1.0767 1.0767 1.6461 1.6461 3.4756 3.4756 4.2193 4.2193 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 -17.4525 -17.4525 -17.4409 -17.4409 -17.4395 -17.4395 -17.4266 -17.4266 -17.4237 -17.4237 -17.4184 -17.4184 -17.4153 -17.4153 -1.1839 -1.1839 -1.1618 -1.1618 -1.1518 -1.1518 -1.1350 -1.1350 -1.1228 -1.1228 -1.1104 -1.1104 -1.0865 -1.0865 -1.0750 -1.0750 0.3851 0.3851 0.4567 0.4567 0.4840 0.4840 0.5582 0.5582 0.5940 0.5940 0.6426 0.6426 0.6561 0.6561 0.7843 0.7843 0.8327 0.8327 0.9456 0.9456 1.0096 1.0096 1.0219 1.0219 1.0899 1.0899 1.8395 1.8395 3.3231 3.3231 4.1294 4.1294 6.3072 6.3072 6.5871 6.5871 8.1599 8.1599 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 -17.6211 -17.6211 -17.6073 -17.6073 -17.6059 -17.6059 -17.4504 -17.4504 -17.4491 -17.4491 -17.4451 -17.4451 -17.4435 -17.4435 -17.4244 -17.4244 -17.4209 -17.4209 -17.4192 -17.4192 -17.4164 -17.4164 -1.1789 -1.1789 -1.1722 -1.1722 -1.1417 -1.1417 -1.1316 -1.1316 -1.1165 -1.1165 -1.1050 -1.1050 -1.0970 -1.0970 -1.0834 -1.0834 0.4513 0.4513 0.4887 0.4887 0.5344 0.5344 0.5555 0.5555 0.5929 0.5929 0.6221 0.6221 0.6602 0.6602 0.7397 0.7397 0.8953 0.8953 0.9613 0.9613 0.9942 0.9942 1.0287 1.0287 1.6122 1.6122 2.3873 2.3873 2.6458 2.6458 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 10.7766 10.7766 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): -45.5654 -45.5654 -45.5652 -45.5652 -45.5538 -45.5538 -45.5536 -45.5536 -17.6257 -17.6257 -17.6241 -17.6241 -17.6052 -17.6052 -17.5977 -17.5977 -17.4553 -17.4553 -17.4532 -17.4532 -17.4412 -17.4412 -17.4401 -17.4401 -17.4248 -17.4248 -17.4220 -17.4220 -17.4189 -17.4189 -17.4149 -17.4149 -1.2075 -1.2075 -1.1674 -1.1674 -1.1580 -1.1580 -1.1430 -1.1430 -1.1319 -1.1319 -1.1098 -1.1098 -1.0873 -1.0873 -1.0810 -1.0810 -0.0183 -0.0183 0.4140 0.4140 0.4641 0.4641 0.5638 0.5638 0.5873 0.5873 0.6183 0.6183 0.6690 0.6690 0.7058 0.7058 0.8648 0.8648 0.9012 0.9012 0.9968 0.9968 1.0540 1.0540 1.0760 1.0760 2.4193 2.4193 3.6580 3.6580 4.3728 4.3728 6.6840 6.6840 6.7805 6.7805 7.3095 7.3095 8.2977 8.2977 9.1488 9.1488 9.3920 9.3920 10.0044 10.0044 10.7681 10.7681 10.9656 10.9656 11.3521 11.3521 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 -17.6247 -17.6247 -17.6229 -17.6229 -17.6064 -17.6064 -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 -1.2029 -1.2029 -1.1734 -1.1734 -1.1542 -1.1542 -1.1428 -1.1428 -1.1302 -1.1302 -1.1164 -1.1164 -1.0899 -1.0899 -1.0795 -1.0795 0.1669 0.1669 0.4303 0.4303 0.4907 0.4907 0.5531 0.5531 0.5849 0.5849 0.6135 0.6135 0.6364 0.6364 0.7538 0.7538 0.8254 0.8254 0.9499 0.9499 0.9819 0.9819 1.0733 1.0733 1.0881 1.0881 2.6038 2.6038 3.3214 3.3214 4.3106 4.3106 6.2304 6.2304 6.9083 6.9083 7.2549 7.2549 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 -1.1939 -1.1939 -1.1836 -1.1836 -1.1446 -1.1446 -1.1351 -1.1351 -1.1262 -1.1262 -1.1160 -1.1160 -1.1043 -1.1043 -1.0901 -1.0901 0.4308 0.4308 0.4655 0.4655 0.5252 0.5252 0.5486 0.5486 0.5804 0.5804 0.5977 0.5977 0.6375 0.6375 0.7274 0.7274 0.9102 0.9102 0.9770 0.9770 1.0417 1.0417 1.0885 1.0885 1.3166 1.3166 2.2606 2.2606 3.2024 3.2024 3.9747 3.9747 6.4403 6.4403 6.6814 6.6814 7.1943 7.1943 7.6162 7.6162 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 -17.6253 -17.6253 -17.6243 -17.6243 -17.6029 -17.6029 -17.6001 -17.6001 -17.4551 -17.4551 -17.4532 -17.4532 -17.4390 -17.4390 -17.4388 -17.4388 -17.4261 -17.4261 -17.4252 -17.4252 -17.4194 -17.4194 -17.4145 -17.4145 -1.1865 -1.1865 -1.1615 -1.1615 -1.1467 -1.1467 -1.1353 -1.1353 -1.1266 -1.1266 -1.1077 -1.1077 -1.0863 -1.0863 -1.0779 -1.0779 0.2614 0.2614 0.4250 0.4250 0.4642 0.4642 0.5817 0.5817 0.6061 0.6061 0.6251 0.6251 0.6517 0.6517 0.7625 0.7625 0.8810 0.8810 0.8920 0.8920 0.9771 0.9771 1.0159 1.0159 1.0561 1.0561 1.8499 1.8499 2.8798 2.8798 4.8142 4.8142 7.1143 7.1143 7.7189 7.7189 7.9956 7.9956 8.5040 8.5040 8.7011 8.7011 9.4634 9.4634 9.7892 9.7892 10.1344 10.1344 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 -1.1833 -1.1833 -1.1621 -1.1621 -1.1530 -1.1530 -1.1327 -1.1327 -1.1228 -1.1228 -1.1110 -1.1110 -1.0863 -1.0863 -1.0761 -1.0761 0.3707 0.3707 0.4542 0.4542 0.4874 0.4874 0.5569 0.5569 0.6116 0.6116 0.6309 0.6309 0.6367 0.6367 0.7649 0.7649 0.8414 0.8414 0.9601 0.9601 1.0046 1.0046 1.0326 1.0326 1.0774 1.0774 2.0543 2.0543 2.9527 2.9527 4.1835 4.1835 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 11.2833 11.2833 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 -17.4490 -17.4490 -17.4453 -17.4453 -17.4434 -17.4434 -17.4245 -17.4245 -17.4210 -17.4210 -17.4192 -17.4192 -17.4164 -17.4164 -1.1790 -1.1790 -1.1724 -1.1724 -1.1421 -1.1421 -1.1301 -1.1301 -1.1178 -1.1178 -1.1034 -1.1034 -1.0980 -1.0980 -1.0833 -1.0833 0.4507 0.4507 0.4928 0.4928 0.5292 0.5292 0.5621 0.5621 0.5808 0.5808 0.6345 0.6345 0.6642 0.6642 0.7365 0.7365 0.8873 0.8873 0.9573 0.9573 0.9986 0.9986 1.0276 1.0276 1.5639 1.5639 2.4908 2.4908 2.6670 2.6670 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 9.8481 9.8481 10.0975 10.0975 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 -17.6265 -17.6265 -17.6235 -17.6235 -17.6034 -17.6034 -17.5998 -17.5998 -17.4547 -17.4547 -17.4536 -17.4536 -17.4415 -17.4415 -17.4398 -17.4398 -17.4244 -17.4244 -17.4229 -17.4229 -17.4200 -17.4200 -17.4141 -17.4141 -1.2032 -1.2032 -1.1668 -1.1668 -1.1550 -1.1550 -1.1405 -1.1405 -1.1352 -1.1352 -1.1112 -1.1112 -1.0910 -1.0910 -1.0745 -1.0745 0.2682 0.2682 0.3961 0.3961 0.4494 0.4494 0.5578 0.5578 0.5853 0.5853 0.6164 0.6164 0.6694 0.6694 0.7807 0.7807 0.8734 0.8734 0.9349 0.9349 0.9662 0.9662 1.0716 1.0716 1.0995 1.0995 2.1102 2.1102 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 9.4224 9.4224 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 -45.5540 -45.5540 -45.5536 -45.5536 -17.6253 -17.6253 -17.6227 -17.6227 -17.6049 -17.6049 -17.6017 -17.6017 -17.4539 -17.4539 -17.4524 -17.4524 -17.4434 -17.4434 -17.4391 -17.4391 -17.4272 -17.4272 -17.4216 -17.4216 -17.4179 -17.4179 -17.4148 -17.4148 -1.2012 -1.2012 -1.1728 -1.1728 -1.1550 -1.1550 -1.1370 -1.1370 -1.1299 -1.1299 -1.1142 -1.1142 -1.0890 -1.0890 -1.0786 -1.0786 0.3446 0.3446 0.4172 0.4172 0.4857 0.4857 0.5506 0.5506 0.5831 0.5831 0.6205 0.6205 0.6467 0.6467 0.7945 0.7945 0.8611 0.8611 0.9779 0.9779 1.0412 1.0412 1.0732 1.0732 1.1146 1.1146 2.2831 2.2831 2.7890 2.7890 4.8255 4.8255 5.8723 5.8723 6.3828 6.3828 7.4687 7.4687 7.7974 7.7974 9.0591 9.0591 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 -45.5649 -45.5649 -45.5541 -45.5541 -45.5539 -45.5539 -17.6224 -17.6224 -17.6213 -17.6213 -17.6074 -17.6074 -17.6059 -17.6059 -17.4515 -17.4515 -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 -1.1957 -1.1957 -1.1859 -1.1859 -1.1426 -1.1426 -1.1304 -1.1304 -1.1192 -1.1192 -1.1120 -1.1120 -1.1019 -1.1019 -1.0904 -1.0904 0.4271 0.4271 0.4605 0.4605 0.5134 0.5134 0.5460 0.5460 0.5726 0.5726 0.6023 0.6023 0.6535 0.6535 0.7455 0.7455 0.9239 0.9239 0.9888 0.9888 1.0183 1.0183 1.0591 1.0591 1.6793 1.6793 2.4919 2.4919 2.8942 2.8942 3.8111 3.8111 5.1540 5.1540 5.9815 5.9815 7.0997 7.0997 7.8241 7.8241 8.3910 8.3910 9.1438 9.1438 10.9582 10.9582 11.6958 11.6958 12.1113 12.1113 12.1962 12.1962 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 -45.5534 -45.5534 -17.6268 -17.6268 -17.6236 -17.6236 -17.6055 -17.6055 -17.5977 -17.5977 -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 -1.2269 -1.2269 -1.1816 -1.1816 -1.1540 -1.1540 -1.1499 -1.1499 -1.1410 -1.1410 -1.1137 -1.1137 -1.0904 -1.0904 -1.0783 -1.0783 -0.0041 -0.0041 0.3864 0.3864 0.4583 0.4583 0.5500 0.5500 0.5775 0.5775 0.6200 0.6200 0.6779 0.6779 0.7119 0.7119 0.8622 0.8622 0.9327 0.9327 0.9871 0.9871 1.0927 1.0927 1.1164 1.1164 2.9230 2.9230 3.0737 3.0737 5.2515 5.2515 5.4260 5.4260 6.8644 6.8644 7.2866 7.2866 7.9840 7.9840 9.1807 9.1807 9.6441 9.6441 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): -45.5653 -45.5653 -45.5650 -45.5650 -45.5540 -45.5540 -45.5536 -45.5536 -17.6256 -17.6256 -17.6226 -17.6226 -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 -17.4147 -17.4147 -1.2227 -1.2227 -1.1876 -1.1876 -1.1535 -1.1535 -1.1465 -1.1465 -1.1381 -1.1381 -1.1180 -1.1180 -1.0922 -1.0922 -1.0817 -1.0817 0.1600 0.1600 0.4056 0.4056 0.4852 0.4852 0.5520 0.5520 0.5725 0.5725 0.6089 0.6089 0.6416 0.6416 0.8004 0.8004 0.8183 0.8183 0.9662 0.9662 0.9979 0.9979 1.0845 1.0845 1.1276 1.1276 2.9817 2.9817 3.0948 3.0948 5.1843 5.1843 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): -45.5650 -45.5650 -45.5649 -45.5649 -45.5541 -45.5541 -45.5539 -45.5539 -17.6230 -17.6230 -17.6214 -17.6214 -17.6079 -17.6079 -17.6048 -17.6048 -17.4529 -17.4529 -17.4498 -17.4498 -17.4472 -17.4472 -17.4415 -17.4415 -17.4249 -17.4249 -17.4204 -17.4204 -17.4169 -17.4169 -17.4148 -17.4148 -1.2125 -1.2125 -1.2000 -1.2000 -1.1451 -1.1451 -1.1352 -1.1352 -1.1268 -1.1268 -1.1220 -1.1220 -1.1073 -1.1073 -1.0968 -1.0968 0.3943 0.3943 0.4456 0.4456 0.4997 0.4997 0.5383 0.5383 0.5696 0.5696 0.5958 0.5958 0.6321 0.6321 0.7390 0.7390 0.9421 0.9421 1.0102 1.0102 1.0523 1.0523 1.1155 1.1155 1.3891 1.3891 2.3059 2.3059 3.5999 3.5999 4.4608 4.4608 5.4700 5.4700 6.1735 6.1735 6.5856 6.5856 7.0329 7.0329 7.8270 7.8270 8.7280 8.7280 10.4079 10.4079 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 -17.4535 -17.4535 -17.4391 -17.4391 -17.4388 -17.4388 -17.4262 -17.4262 -17.4251 -17.4251 -17.4193 -17.4193 -17.4146 -17.4146 -1.1858 -1.1858 -1.1575 -1.1575 -1.1477 -1.1477 -1.1395 -1.1395 -1.1270 -1.1270 -1.1061 -1.1061 -1.0882 -1.0882 -1.0759 -1.0759 0.2983 0.2983 0.4370 0.4370 0.4464 0.4464 0.5911 0.5911 0.5969 0.5969 0.6180 0.6180 0.6819 0.6819 0.7191 0.7191 0.8611 0.8611 0.9281 0.9281 0.9521 0.9521 1.0113 1.0113 1.0767 1.0767 1.6461 1.6461 3.4756 3.4756 4.2193 4.2193 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 =-0.5000-0.2086 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 -17.4525 -17.4525 -17.4409 -17.4409 -17.4395 -17.4395 -17.4266 -17.4266 -17.4237 -17.4237 -17.4184 -17.4184 -17.4153 -17.4153 -1.1839 -1.1839 -1.1618 -1.1618 -1.1518 -1.1518 -1.1350 -1.1350 -1.1228 -1.1228 -1.1104 -1.1104 -1.0865 -1.0865 -1.0750 -1.0750 0.3851 0.3851 0.4567 0.4567 0.4839 0.4839 0.5582 0.5582 0.5940 0.5940 0.6426 0.6426 0.6561 0.6561 0.7843 0.7843 0.8327 0.8327 0.9456 0.9456 1.0096 1.0096 1.0219 1.0219 1.0899 1.0899 1.8395 1.8395 3.3231 3.3231 4.1294 4.1294 6.3072 6.3072 6.5871 6.5871 8.1599 8.1599 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 -17.6211 -17.6211 -17.6073 -17.6073 -17.6059 -17.6059 -17.4504 -17.4504 -17.4491 -17.4491 -17.4451 -17.4451 -17.4435 -17.4435 -17.4244 -17.4244 -17.4209 -17.4209 -17.4192 -17.4192 -17.4164 -17.4164 -1.1788 -1.1788 -1.1722 -1.1722 -1.1417 -1.1417 -1.1316 -1.1316 -1.1165 -1.1165 -1.1050 -1.1050 -1.0970 -1.0970 -1.0834 -1.0834 0.4513 0.4513 0.4887 0.4887 0.5344 0.5344 0.5555 0.5555 0.5928 0.5928 0.6221 0.6221 0.6602 0.6602 0.7397 0.7397 0.8953 0.8953 0.9613 0.9613 0.9942 0.9942 1.0287 1.0287 1.6122 1.6122 2.3873 2.3873 2.6458 2.6458 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 10.7766 10.7766 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 -17.6265 -17.6265 -17.6235 -17.6235 -17.6034 -17.6034 -17.5998 -17.5998 -17.4547 -17.4547 -17.4536 -17.4536 -17.4415 -17.4415 -17.4398 -17.4398 -17.4244 -17.4244 -17.4229 -17.4229 -17.4200 -17.4200 -17.4141 -17.4141 -1.2032 -1.2032 -1.1668 -1.1668 -1.1550 -1.1550 -1.1405 -1.1405 -1.1352 -1.1352 -1.1112 -1.1112 -1.0910 -1.0910 -1.0745 -1.0745 0.2682 0.2682 0.3961 0.3961 0.4494 0.4494 0.5578 0.5578 0.5853 0.5853 0.6164 0.6164 0.6694 0.6694 0.7807 0.7807 0.8734 0.8734 0.9349 0.9349 0.9662 0.9662 1.0716 1.0716 1.0995 1.0995 2.1102 2.1102 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 9.4224 9.4224 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 -45.5540 -45.5540 -45.5536 -45.5536 -17.6253 -17.6253 -17.6227 -17.6227 -17.6049 -17.6049 -17.6017 -17.6017 -17.4539 -17.4539 -17.4524 -17.4524 -17.4434 -17.4434 -17.4391 -17.4391 -17.4272 -17.4272 -17.4216 -17.4216 -17.4179 -17.4179 -17.4148 -17.4148 -1.2012 -1.2012 -1.1728 -1.1728 -1.1550 -1.1550 -1.1370 -1.1370 -1.1299 -1.1299 -1.1142 -1.1142 -1.0890 -1.0890 -1.0786 -1.0786 0.3446 0.3446 0.4172 0.4172 0.4857 0.4857 0.5506 0.5506 0.5831 0.5831 0.6205 0.6205 0.6467 0.6467 0.7945 0.7945 0.8611 0.8611 0.9779 0.9779 1.0412 1.0412 1.0732 1.0732 1.1146 1.1146 2.2831 2.2831 2.7890 2.7890 4.8255 4.8255 5.8723 5.8723 6.3828 6.3828 7.4687 7.4687 7.7974 7.7974 9.0591 9.0591 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 -45.5649 -45.5649 -45.5541 -45.5541 -45.5539 -45.5539 -17.6224 -17.6224 -17.6213 -17.6213 -17.6074 -17.6074 -17.6059 -17.6059 -17.4515 -17.4515 -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 -1.1957 -1.1957 -1.1859 -1.1859 -1.1426 -1.1426 -1.1304 -1.1304 -1.1192 -1.1192 -1.1120 -1.1120 -1.1019 -1.1019 -1.0904 -1.0904 0.4271 0.4271 0.4605 0.4605 0.5134 0.5134 0.5460 0.5460 0.5726 0.5726 0.6023 0.6023 0.6535 0.6535 0.7455 0.7455 0.9239 0.9239 0.9888 0.9888 1.0183 1.0183 1.0591 1.0591 1.6793 1.6793 2.4919 2.4919 2.8942 2.8942 3.8111 3.8111 5.1540 5.1540 5.9815 5.9815 7.0997 7.0997 7.8241 7.8241 8.3910 8.3910 9.1438 9.1438 10.9582 10.9582 11.6958 11.6958 12.1113 12.1113 12.1962 12.1962 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 -45.5651 -45.5651 -45.5540 -45.5540 -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 -17.4201 -17.4201 -17.4138 -17.4138 -1.2232 -1.2232 -1.1818 -1.1818 -1.1584 -1.1584 -1.1442 -1.1442 -1.1389 -1.1389 -1.1144 -1.1144 -1.0946 -1.0946 -1.0716 -1.0716 0.2602 0.2602 0.3693 0.3693 0.4511 0.4511 0.5336 0.5336 0.5798 0.5798 0.6063 0.6063 0.6759 0.6759 0.8459 0.8459 0.8685 0.8685 0.9496 0.9496 0.9720 0.9720 1.1209 1.1209 1.1439 1.1439 2.2093 2.2093 2.7805 2.7805 4.9611 4.9611 6.2641 6.2641 7.5793 7.5793 7.7338 7.7338 8.1961 8.1961 8.8570 8.8570 9.2172 9.2172 9.2430 9.2430 9.3834 9.3834 11.5270 11.5270 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): -45.5653 -45.5653 -45.5650 -45.5650 -45.5541 -45.5541 -45.5535 -45.5535 -17.6260 -17.6260 -17.6226 -17.6226 -17.6052 -17.6052 -17.6017 -17.6017 -17.4543 -17.4543 -17.4524 -17.4524 -17.4450 -17.4450 -17.4394 -17.4394 -17.4275 -17.4275 -17.4200 -17.4200 -17.4175 -17.4175 -17.4143 -17.4143 -1.2205 -1.2205 -1.1878 -1.1878 -1.1559 -1.1559 -1.1404 -1.1404 -1.1350 -1.1350 -1.1161 -1.1161 -1.0918 -1.0918 -1.0810 -1.0810 0.3214 0.3214 0.3905 0.3905 0.4819 0.4819 0.5425 0.5425 0.5738 0.5738 0.6078 0.6078 0.6485 0.6485 0.7992 0.7992 0.8888 0.8888 0.9999 0.9999 1.0604 1.0604 1.1249 1.1249 1.1702 1.1702 2.3922 2.3922 2.9200 2.9200 5.2259 5.2259 5.5182 5.5182 5.7332 5.7332 7.0690 7.0690 7.9281 7.9281 9.0385 9.0385 9.3700 9.3700 10.3330 10.3330 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): -45.5650 -45.5650 -45.5649 -45.5649 -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 -17.4497 -17.4497 -17.4470 -17.4470 -17.4421 -17.4421 -17.4266 -17.4266 -17.4214 -17.4214 -17.4161 -17.4161 -17.4141 -17.4141 -1.2130 -1.2130 -1.2015 -1.2015 -1.1426 -1.1426 -1.1321 -1.1321 -1.1197 -1.1197 -1.1185 -1.1185 -1.1066 -1.1066 -1.0963 -1.0963 0.4038 0.4038 0.4327 0.4327 0.4868 0.4868 0.5392 0.5392 0.5679 0.5679 0.5927 0.5927 0.6596 0.6596 0.7509 0.7509 0.9496 0.9496 1.0119 1.0119 1.0358 1.0358 1.0812 1.0812 1.7629 1.7629 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 9.4436 9.4436 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 0.8823 0.8823 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 < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.22199035 Ry hartree contribution = 235.90009210 Ry xc contribution = -187.01897018 Ry ewald contribution = -461.78719664 Ry smearing contrib. (-TS) = -0.00017485 Ry convergence has been achieved in 9 iterations Writing output data file NaHg.save init_run : 4.01s CPU 4.17s WALL ( 1 calls) electrons : 146.74s CPU 148.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.73s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 130.19s CPU 131.47s WALL ( 10 calls) sum_band : 15.75s CPU 15.99s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 0.70s CPU 0.74s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 630 calls) cegterg : 127.52s CPU 128.74s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 300 calls) addusdens : 0.44s CPU 0.45s WALL ( 10 calls) Called by *egterg: h_psi : 78.29s CPU 79.40s WALL ( 1487 calls) s_psi : 6.28s CPU 6.25s WALL ( 1487 calls) g_psi : 0.12s CPU 0.13s WALL ( 1157 calls) cdiaghg : 31.14s CPU 31.22s WALL ( 1427 calls) cegterg:over : 5.82s CPU 5.80s WALL ( 1157 calls) cegterg:upda : 4.17s CPU 4.22s WALL ( 1157 calls) cegterg:last : 1.30s CPU 1.29s WALL ( 300 calls) cdiaghg:chol : 1.42s CPU 1.43s WALL ( 1427 calls) cdiaghg:inve : 1.03s CPU 1.02s WALL ( 1427 calls) cdiaghg:para : 2.02s CPU 2.09s WALL ( 2854 calls) Called by h_psi: h_psi:vloc : 70.00s CPU 70.98s WALL ( 1487 calls) h_psi:vnl : 8.11s CPU 8.18s WALL ( 1487 calls) add_vuspsi : 3.96s CPU 4.05s WALL ( 1487 calls) General routines calbec : 5.44s CPU 5.45s WALL ( 1787 calls) fft : 0.17s CPU 0.16s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 78.85s CPU 79.91s WALL ( 425440 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 48.37s CPU 48.92s WALL ( 425824 calls) PWSCF : 2m39.40s CPU 2m43.25s WALL This run was terminated on: 0:28:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=