Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:29 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 29 19 5 1717 898 135 Max 30 20 6 1728 912 144 Sum 2137 1387 391 124003 65101 9967 bravais-lattice index = 14 lattice parameter (alat) = 6.6537 a.u. unit-cell volume = 1365.0222 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 6.653725 celldm(2)= 1.975291 celldm(3)= 2.345924 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.975291 0.000000 ) a(3) = ( 0.000000 0.000000 2.345924 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.506254 -0.000000 ) b(3) = ( 0.000000 0.000000 0.426271 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mo 14.00 95.94000 Mo( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1420904), wk = 0.0238095 k( 3) = ( 0.0000000 0.1265636 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1265636 0.1420904), wk = 0.0238095 k( 5) = ( 0.0000000 -0.2531272 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2531272 0.1420904), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1420904), wk = 0.0476190 k( 9) = ( 0.1428571 0.1265636 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1265636 0.1420904), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2531272 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2531272 0.1420904), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1420904), wk = 0.0476190 k( 15) = ( 0.2857143 0.1265636 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1265636 0.1420904), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2531272 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2531272 0.1420904), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1420904), wk = 0.0476190 k( 21) = ( 0.4285714 0.1265636 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1265636 0.1420904), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2531272 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2531272 0.1420904), wk = 0.0476190 k( 25) = ( 0.0000000 0.1265636 -0.1420904), wk = 0.0238095 k( 26) = ( -0.1428571 0.1265636 -0.1420904), wk = 0.0476190 k( 27) = ( -0.2857143 0.1265636 -0.1420904), wk = 0.0476190 k( 28) = ( -0.4285714 0.1265636 -0.1420904), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( -0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 28) = ( -0.4285714 0.2500000 -0.3333333), wk = 0.0476190 Dense grid: 124003 G-vectors FFT dimensions: ( 40, 75, 90) Smooth grid: 65101 G-vectors FFT dimensions: ( 30, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 242, 106) NL pseudopotentials 0.62 Mb ( 121, 336) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.01 Mb ( 1726) G-vector shells 0.01 Mb ( 878) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 242, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.09 Mb ( 336, 2, 106) Arrays for rho mixing 0.73 Mb ( 6000, 8) Initial potential from superposition of free atoms starting charge 87.98555, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 47.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 43.4 secs total energy = -643.55889346 Ry Harris-Foulkes estimate = -643.86754347 Ry estimated scf accuracy < 0.45257993 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 5.8 total cpu time spent up to now is 76.4 secs total energy = -643.17547953 Ry Harris-Foulkes estimate = -644.18487601 Ry estimated scf accuracy < 3.69532186 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 5.7 total cpu time spent up to now is 109.3 secs total energy = -643.70485087 Ry Harris-Foulkes estimate = -643.79394255 Ry estimated scf accuracy < 0.36087499 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 2.1 total cpu time spent up to now is 124.5 secs total energy = -643.74291222 Ry Harris-Foulkes estimate = -643.74790319 Ry estimated scf accuracy < 0.01293099 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 7.0 total cpu time spent up to now is 162.5 secs total energy = -643.74988751 Ry Harris-Foulkes estimate = -643.75174280 Ry estimated scf accuracy < 0.00917987 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.2 total cpu time spent up to now is 185.1 secs total energy = -643.74933814 Ry Harris-Foulkes estimate = -643.75243482 Ry estimated scf accuracy < 0.02160890 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.6 total cpu time spent up to now is 204.7 secs total energy = -643.75057886 Ry Harris-Foulkes estimate = -643.75067319 Ry estimated scf accuracy < 0.00055296 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 6.1 total cpu time spent up to now is 235.5 secs total energy = -643.75080723 Ry Harris-Foulkes estimate = -643.75087226 Ry estimated scf accuracy < 0.00042466 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.6 total cpu time spent up to now is 249.4 secs total energy = -643.75082279 Ry Harris-Foulkes estimate = -643.75084077 Ry estimated scf accuracy < 0.00014981 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 2.1 total cpu time spent up to now is 264.0 secs total energy = -643.75082719 Ry Harris-Foulkes estimate = -643.75083177 Ry estimated scf accuracy < 0.00002802 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 4.4 total cpu time spent up to now is 286.3 secs total energy = -643.75083352 Ry Harris-Foulkes estimate = -643.75083431 Ry estimated scf accuracy < 0.00000787 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 299.8 secs total energy = -643.75083309 Ry Harris-Foulkes estimate = -643.75083377 Ry estimated scf accuracy < 0.00000317 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 3.2 total cpu time spent up to now is 318.1 secs total energy = -643.75083361 Ry Harris-Foulkes estimate = -643.75083365 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 3.2 total cpu time spent up to now is 336.1 secs total energy = -643.75083362 Ry Harris-Foulkes estimate = -643.75083365 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.8 total cpu time spent up to now is 352.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8173 PWs) bands (ev): -47.5453 -47.5453 -47.5453 -47.5453 -47.4462 -47.4462 -47.4461 -47.4461 -23.4236 -23.4236 -23.4229 -23.4229 -23.2360 -23.2360 -23.2328 -23.2328 -21.0269 -21.0269 -21.0256 -21.0256 -20.8710 -20.8710 -20.8685 -20.8685 -20.8233 -20.8233 -20.8194 -20.8194 -20.6135 -20.6135 -20.6123 -20.6123 3.2661 3.2661 4.6221 4.6221 4.9217 4.9217 4.9363 4.9363 8.1451 8.1451 8.2658 8.2658 8.5590 8.5590 8.7885 8.7885 9.4905 9.4905 9.5299 9.5299 9.5822 9.5822 10.2435 10.2435 10.5838 10.5838 10.6092 10.6092 10.8100 10.8100 10.9013 10.9013 11.0658 11.0658 11.3480 11.3480 11.7208 11.7208 11.7465 11.7465 11.7664 11.7664 11.8702 11.8702 12.2043 12.2043 12.3216 12.3216 12.4792 12.4792 12.6990 12.6990 12.9122 12.9122 13.6797 13.6797 13.8225 13.8225 13.8337 13.8337 13.9029 13.9029 13.9923 13.9923 14.0357 14.0357 14.1409 14.1409 14.6080 14.6080 15.0421 15.0421 15.2699 15.2699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1421 ( 8181 PWs) bands (ev): -47.5452 -47.5452 -47.5452 -47.5452 -47.4463 -47.4463 -47.4463 -47.4463 -23.4235 -23.4235 -23.4232 -23.4232 -23.2351 -23.2351 -23.2336 -23.2336 -21.0266 -21.0266 -21.0260 -21.0260 -20.8704 -20.8704 -20.8692 -20.8692 -20.8223 -20.8223 -20.8203 -20.8203 -20.6132 -20.6132 -20.6126 -20.6126 3.5084 3.5084 4.1181 4.1181 4.9809 4.9809 5.0485 5.0485 8.2716 8.2716 8.5462 8.5462 8.5962 8.5962 8.7226 8.7226 9.1505 9.1505 9.3403 9.3403 9.9075 9.9075 10.4138 10.4138 10.5358 10.5358 10.5496 10.5496 10.8088 10.8088 10.8939 10.8939 10.9347 10.9347 11.2312 11.2312 11.6948 11.6948 11.7165 11.7165 11.8769 11.8769 12.1138 12.1138 12.1394 12.1394 12.1489 12.1489 12.2998 12.2998 12.6272 12.6272 13.0615 13.0615 13.1887 13.1887 13.3149 13.3149 13.6145 13.6145 14.2667 14.2667 14.5047 14.5047 14.5530 14.5530 14.6737 14.6737 14.8875 14.8875 14.9054 14.9054 14.9929 14.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9052 0.9052 0.0000 0.0000 0.0000 0.0000 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 0.1266-0.0000 ( 8152 PWs) bands (ev): -47.5452 -47.5452 -47.5451 -47.5451 -47.4462 -47.4462 -47.4460 -47.4460 -23.4235 -23.4235 -23.4230 -23.4230 -23.2354 -23.2354 -23.2332 -23.2332 -21.0266 -21.0266 -21.0258 -21.0258 -20.8706 -20.8706 -20.8688 -20.8688 -20.8226 -20.8226 -20.8199 -20.8199 -20.6134 -20.6134 -20.6126 -20.6126 3.4603 3.4603 4.5995 4.5995 4.6912 4.6912 4.9348 4.9348 8.1031 8.1031 8.1130 8.1130 8.2903 8.2903 9.0829 9.0829 9.1731 9.1731 9.4779 9.4779 9.8856 9.8856 10.3661 10.3661 10.6111 10.6111 10.6135 10.6135 10.9555 10.9555 11.0473 11.0473 11.2959 11.2959 11.3103 11.3103 11.6493 11.6493 11.6937 11.6937 11.7039 11.7039 11.7667 11.7667 12.1477 12.1477 12.4549 12.4549 12.7706 12.7706 13.0607 13.0607 13.1233 13.1233 13.1699 13.1699 13.4058 13.4058 13.8066 13.8066 13.8504 13.8504 14.0475 14.0475 14.2047 14.2047 14.3495 14.3495 14.5299 14.5299 14.7509 14.7509 15.0020 15.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 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 0.1266 0.1421 ( 8162 PWs) bands (ev): -47.5451 -47.5451 -47.5451 -47.5451 -47.4463 -47.4463 -47.4462 -47.4462 -23.4234 -23.4234 -23.4232 -23.4232 -23.2349 -23.2349 -23.2338 -23.2338 -21.0264 -21.0264 -21.0260 -21.0260 -20.8702 -20.8702 -20.8693 -20.8693 -20.8219 -20.8219 -20.8206 -20.8206 -20.6132 -20.6132 -20.6128 -20.6128 3.6881 3.6881 4.2471 4.2471 4.7281 4.7281 4.9243 4.9243 8.1634 8.1634 8.3063 8.3063 8.3743 8.3743 8.7009 8.7009 9.1975 9.1975 9.4335 9.4335 10.1789 10.1789 10.5930 10.5930 10.6058 10.6058 10.7223 10.7223 10.8643 10.8643 11.0307 11.0307 11.1088 11.1088 11.2210 11.2210 11.5523 11.5523 11.7335 11.7335 11.8036 11.8036 11.8368 11.8368 11.8904 11.8904 12.2567 12.2567 12.5219 12.5219 12.6277 12.6277 13.2276 13.2276 13.4096 13.4096 13.7708 13.7708 13.8889 13.8889 14.0583 14.0583 14.2464 14.2464 14.2601 14.2601 14.4918 14.4918 14.5702 14.5702 14.8425 14.8426 14.9194 14.9243 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 0.9998 0.9998 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2531 0.0000 ( 8182 PWs) bands (ev): -47.5452 -47.5452 -47.5452 -47.5452 -47.4463 -47.4463 -47.4463 -47.4463 -23.4233 -23.4233 -23.4233 -23.4233 -23.2344 -23.2344 -23.2344 -23.2344 -21.0262 -21.0262 -21.0262 -21.0262 -20.8698 -20.8698 -20.8698 -20.8698 -20.8212 -20.8212 -20.8212 -20.8212 -20.6131 -20.6131 -20.6131 -20.6131 3.9786 3.9786 3.9786 3.9786 4.8383 4.8383 4.8383 4.8383 7.9142 7.9142 7.9142 7.9142 8.6801 8.6801 8.6801 8.6801 9.3034 9.3034 9.3034 9.3034 10.2883 10.2883 10.2883 10.2883 10.6584 10.6584 10.6584 10.6584 11.0773 11.0773 11.0773 11.0773 11.2354 11.2354 11.2354 11.2354 11.7225 11.7225 11.7225 11.7225 12.0474 12.0474 12.0475 12.0475 12.2066 12.2066 12.2066 12.2066 12.6647 12.6647 12.6647 12.6647 13.3223 13.3223 13.3223 13.3223 13.7516 13.7516 13.7516 13.7516 14.0377 14.0377 14.0377 14.0377 14.0745 14.0745 14.0746 14.0746 14.4998 14.4998 14.4999 14.4999 15.0409 15.0410 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 0.8470 0.8470 0.8469 0.8469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2531 0.1421 ( 8154 PWs) bands (ev): -47.5451 -47.5451 -47.5451 -47.5451 -47.4462 -47.4462 -47.4462 -47.4462 -23.4233 -23.4233 -23.4233 -23.4233 -23.2343 -23.2343 -23.2343 -23.2343 -21.0262 -21.0262 -21.0262 -21.0262 -20.8697 -20.8697 -20.8697 -20.8697 -20.8213 -20.8213 -20.8212 -20.8212 -20.6131 -20.6131 -20.6130 -20.6130 4.1555 4.1555 4.1555 4.1555 4.6033 4.6033 4.6033 4.6033 8.0724 8.0724 8.0724 8.0724 8.4569 8.4569 8.4570 8.4570 9.3832 9.3832 9.3832 9.3832 10.4960 10.4960 10.4960 10.4960 10.7097 10.7097 10.7097 10.7097 11.1149 11.1149 11.1150 11.1150 11.1883 11.1883 11.1883 11.1883 11.6268 11.6268 11.6269 11.6269 12.0544 12.0544 12.0544 12.0544 12.0735 12.0735 12.0735 12.0735 12.3051 12.3051 12.3051 12.3051 13.4206 13.4206 13.4206 13.4206 13.9650 13.9650 13.9650 13.9650 14.0204 14.0204 14.0204 14.0204 14.3836 14.3836 14.3836 14.3836 14.6629 14.6629 14.6629 14.6629 14.8886 14.8886 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 0.0040 0.0040 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 8155 PWs) bands (ev): -47.5394 -47.5394 -47.5393 -47.5393 -47.4503 -47.4503 -47.4502 -47.4502 -23.4193 -23.4193 -23.4191 -23.4191 -23.2501 -23.2501 -23.2476 -23.2476 -21.0326 -21.0326 -21.0313 -21.0313 -20.8865 -20.8865 -20.8849 -20.8849 -20.8082 -20.8082 -20.8053 -20.8053 -20.6222 -20.6222 -20.6210 -20.6210 3.5246 3.5246 4.7850 4.7850 4.9890 4.9890 5.0193 5.0193 8.3201 8.3201 8.5273 8.5273 8.7648 8.7648 9.0264 9.0264 9.6221 9.6221 9.6279 9.6279 9.6693 9.6693 10.1474 10.1474 10.1585 10.1585 10.4301 10.4301 10.7556 10.7556 10.7909 10.7909 10.8540 10.8540 11.2112 11.2112 11.5283 11.5283 11.5819 11.5819 11.5915 11.5915 11.9465 11.9465 12.0336 12.0336 12.1303 12.1303 12.1394 12.1394 12.5003 12.5003 13.3588 13.3588 13.3704 13.3704 13.4538 13.4538 13.6019 13.6019 13.7009 13.7009 14.2060 14.2060 14.2912 14.2912 14.3401 14.3401 14.7172 14.7172 14.8243 14.8243 15.1730 15.1730 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 0.2743 0.2743 0.1388 0.1388 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1421 ( 8163 PWs) bands (ev): -47.5395 -47.5395 -47.5393 -47.5393 -47.4503 -47.4503 -47.4502 -47.4502 -23.4193 -23.4193 -23.4191 -23.4191 -23.2495 -23.2495 -23.2483 -23.2483 -21.0325 -21.0325 -21.0315 -21.0315 -20.8861 -20.8861 -20.8853 -20.8853 -20.8078 -20.8078 -20.8057 -20.8057 -20.6224 -20.6224 -20.6209 -20.6209 3.7501 3.7501 4.3134 4.3134 5.0516 5.0516 5.1277 5.1277 8.5467 8.5467 8.6833 8.6833 8.8023 8.8023 8.9493 8.9493 9.2703 9.2703 9.4900 9.4900 9.8750 9.8750 10.1622 10.1622 10.4042 10.4042 10.4953 10.4953 10.6108 10.6108 10.7102 10.7102 11.0213 11.0213 11.1957 11.1957 11.3075 11.3075 11.4069 11.4069 11.6695 11.6695 11.7354 11.7354 11.7985 11.7985 12.0613 12.0613 12.1275 12.1275 12.5215 12.5215 13.1445 13.1445 13.2994 13.2994 13.7444 13.7444 13.9645 13.9645 14.1448 14.1448 14.2707 14.2707 14.4660 14.4660 14.6349 14.6349 14.6668 14.6668 14.7121 14.7121 15.1894 15.1894 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 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1266-0.0000 ( 8144 PWs) bands (ev): -47.5394 -47.5394 -47.5393 -47.5393 -47.4502 -47.4502 -47.4500 -47.4500 -23.4194 -23.4194 -23.4189 -23.4189 -23.2497 -23.2497 -23.2480 -23.2480 -21.0326 -21.0326 -21.0312 -21.0312 -20.8865 -20.8865 -20.8849 -20.8849 -20.8082 -20.8082 -20.8052 -20.8052 -20.6222 -20.6222 -20.6212 -20.6212 3.7023 3.7023 4.7174 4.7174 4.8392 4.8392 5.0199 5.0199 8.3386 8.3386 8.3731 8.3731 8.4309 8.4309 9.2083 9.2083 9.3083 9.3083 9.6615 9.6615 10.0042 10.0042 10.1910 10.1910 10.3331 10.3331 10.4035 10.4035 10.8562 10.8562 10.8728 10.8728 11.0317 11.0317 11.1812 11.1812 11.4381 11.4381 11.4755 11.4755 11.6280 11.6280 11.8742 11.8742 12.1247 12.1247 12.2417 12.2417 12.3365 12.3365 12.6264 12.6264 12.9887 12.9887 13.0777 13.0777 13.3684 13.3684 13.5080 13.5080 13.9269 13.9269 14.2147 14.2147 14.4569 14.4569 14.6267 14.6267 14.7375 14.7375 14.7599 14.7599 14.9903 14.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1574 0.1574 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1266 0.1421 ( 8168 PWs) bands (ev): -47.5394 -47.5394 -47.5394 -47.5394 -47.4503 -47.4503 -47.4502 -47.4502 -23.4194 -23.4194 -23.4191 -23.4191 -23.2494 -23.2494 -23.2484 -23.2484 -21.0324 -21.0324 -21.0315 -21.0315 -20.8861 -20.8861 -20.8853 -20.8853 -20.8077 -20.8077 -20.8058 -20.8058 -20.6223 -20.6223 -20.6212 -20.6212 3.9134 3.9134 4.4261 4.4261 4.8393 4.8393 5.0195 5.0195 8.3960 8.3960 8.5020 8.5020 8.6165 8.6165 8.8362 8.8362 9.3705 9.3705 9.5543 9.5543 10.1706 10.1706 10.2470 10.2470 10.4604 10.4604 10.6158 10.6158 10.6892 10.6892 10.7993 10.7993 11.0703 11.0703 11.1715 11.1715 11.2838 11.2838 11.5337 11.5337 11.6193 11.6193 11.6830 11.6830 11.8245 11.8245 11.8764 11.8764 12.3307 12.3307 12.5295 12.5295 13.1676 13.1676 13.4337 13.4337 13.6820 13.6820 13.7717 13.7717 14.0641 14.0641 14.2805 14.2805 14.3017 14.3017 14.5602 14.5602 14.6987 14.6987 14.8340 14.8340 15.1267 15.1267 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2531 0.0000 ( 8164 PWs) bands (ev): -47.5394 -47.5394 -47.5394 -47.5394 -47.4502 -47.4502 -47.4502 -47.4502 -23.4195 -23.4195 -23.4189 -23.4189 -23.2490 -23.2490 -23.2488 -23.2488 -21.0327 -21.0327 -21.0311 -21.0311 -20.8864 -20.8864 -20.8850 -20.8850 -20.8083 -20.8083 -20.8051 -20.8051 -20.6222 -20.6222 -20.6214 -20.6214 4.1701 4.1701 4.1725 4.1725 4.9449 4.9449 4.9559 4.9559 8.1798 8.1798 8.1809 8.1809 8.7411 8.7411 8.7448 8.7448 9.5181 9.5181 9.5189 9.5189 10.2126 10.2126 10.2182 10.2182 10.4371 10.4371 10.4464 10.4464 10.9648 10.9648 10.9707 10.9707 11.1866 11.1866 11.1905 11.1905 11.4415 11.4415 11.4529 11.4529 11.7537 11.7537 11.7742 11.7742 12.1103 12.1103 12.1220 12.1220 12.4905 12.4905 12.5142 12.5142 12.8708 12.8708 12.8994 12.8994 13.7444 13.7444 13.7663 13.7663 13.9177 13.9177 13.9438 13.9438 14.4402 14.4402 14.4599 14.4599 14.6895 14.6895 14.6917 14.6917 15.0891 15.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2531 0.1421 ( 8152 PWs) bands (ev): -47.5393 -47.5393 -47.5393 -47.5393 -47.4502 -47.4502 -47.4502 -47.4502 -23.4194 -23.4194 -23.4190 -23.4190 -23.2489 -23.2489 -23.2488 -23.2488 -21.0323 -21.0323 -21.0315 -21.0315 -20.8861 -20.8861 -20.8853 -20.8853 -20.8075 -20.8075 -20.8059 -20.8059 -20.6220 -20.6220 -20.6216 -20.6216 4.3306 4.3306 4.3343 4.3343 4.7394 4.7394 4.7472 4.7472 8.3182 8.3182 8.3184 8.3184 8.6081 8.6081 8.6098 8.6098 9.5396 9.5396 9.5403 9.5403 10.3193 10.3193 10.3215 10.3215 10.5467 10.5467 10.5483 10.5483 10.8401 10.8401 10.8459 10.8459 11.2472 11.2472 11.2509 11.2509 11.3398 11.3398 11.3547 11.3547 11.6157 11.6157 11.6438 11.6438 12.0253 12.0253 12.0453 12.0453 12.3243 12.3243 12.3275 12.3275 13.1518 13.1518 13.1928 13.1928 13.7563 13.7563 13.7925 13.7925 14.1281 14.1281 14.1307 14.1307 14.5471 14.5471 14.5520 14.5520 14.6566 14.6566 14.6654 14.6654 15.2508 15.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 8149 PWs) bands (ev): -47.5237 -47.5237 -47.5237 -47.5237 -47.4620 -47.4620 -47.4619 -47.4619 -23.4054 -23.4054 -23.4046 -23.4046 -23.2876 -23.2876 -23.2864 -23.2864 -21.0364 -21.0364 -21.0353 -21.0353 -20.9282 -20.9282 -20.9275 -20.9275 -20.7719 -20.7719 -20.7705 -20.7705 -20.6464 -20.6464 -20.6455 -20.6455 4.2301 4.2301 5.1379 5.1379 5.1805 5.1805 5.1972 5.1972 8.5104 8.5104 9.0673 9.0673 9.0935 9.0935 9.2300 9.2300 9.4347 9.4347 9.4730 9.4730 9.7873 9.7873 9.8120 9.8120 10.1858 10.1858 10.3402 10.3402 10.4447 10.4447 10.5912 10.5912 10.8162 10.8162 11.0186 11.0186 11.3332 11.3332 11.5896 11.5896 11.6871 11.6871 11.7033 11.7033 11.8629 11.8629 11.9466 11.9466 11.9844 11.9844 12.3004 12.3004 12.5978 12.5978 12.6851 12.6851 13.3160 13.3160 13.3477 13.3477 13.9296 13.9296 13.9382 13.9382 14.2912 14.2912 14.6080 14.6080 15.0752 15.0752 15.2101 15.2101 15.5857 15.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.4609 0.4609 0.0000 0.0000 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 = 0.2857-0.0000 0.1421 ( 8164 PWs) bands (ev): -47.5239 -47.5239 -47.5237 -47.5237 -47.4620 -47.4620 -47.4619 -47.4619 -23.4052 -23.4052 -23.4048 -23.4048 -23.2874 -23.2874 -23.2866 -23.2866 -21.0362 -21.0362 -21.0355 -21.0355 -20.9285 -20.9285 -20.9273 -20.9273 -20.7718 -20.7718 -20.7706 -20.7706 -20.6466 -20.6466 -20.6454 -20.6454 4.4014 4.4014 4.8123 4.8123 5.2062 5.2062 5.2986 5.2986 8.6626 8.6626 8.9538 8.9538 9.2604 9.2604 9.3362 9.3362 9.3664 9.3664 9.5175 9.5175 9.5484 9.5484 9.7429 9.7429 10.1614 10.1614 10.3523 10.3523 10.4241 10.4241 10.4593 10.4593 10.9842 10.9842 11.0497 11.0497 11.1919 11.1919 11.3717 11.3717 11.6414 11.6414 11.7158 11.7158 11.7763 11.7763 11.8044 11.8044 12.0258 12.0258 12.1639 12.1639 12.9362 12.9362 13.0954 13.0954 13.5383 13.5383 13.6219 13.6219 13.9135 13.9135 13.9252 13.9252 14.5167 14.5167 14.5929 14.5929 14.8758 14.8758 15.0423 15.0423 15.1820 15.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1266-0.0000 ( 8163 PWs) bands (ev): -47.5239 -47.5239 -47.5238 -47.5238 -47.4620 -47.4620 -47.4619 -47.4619 -23.4054 -23.4054 -23.4046 -23.4046 -23.2875 -23.2875 -23.2866 -23.2866 -21.0365 -21.0365 -21.0352 -21.0352 -20.9285 -20.9285 -20.9273 -20.9273 -20.7724 -20.7724 -20.7699 -20.7699 -20.6466 -20.6466 -20.6454 -20.6454 4.3550 4.3550 4.9938 4.9938 5.1927 5.1927 5.2094 5.2094 8.5865 8.5865 8.6329 8.6329 8.7463 8.7463 9.3110 9.3110 9.4922 9.4922 9.8214 9.8214 9.8584 9.8584 10.0206 10.0206 10.3329 10.3329 10.3701 10.3701 10.4408 10.4408 10.5483 10.5483 10.9823 10.9823 11.0207 11.0207 11.2401 11.2401 11.3819 11.3819 11.5965 11.5965 11.7406 11.7406 11.8192 11.8192 11.9597 11.9597 11.9740 11.9740 12.2590 12.2590 12.2829 12.2829 12.5135 12.5135 13.6985 13.6985 13.7311 13.7311 13.8196 13.8196 13.9754 13.9754 14.5171 14.5171 14.6635 14.6635 14.9558 14.9558 15.0924 15.0924 15.4154 15.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1266 0.1421 ( 8150 PWs) bands (ev): -47.5238 -47.5238 -47.5237 -47.5237 -47.4620 -47.4620 -47.4619 -47.4619 -23.4052 -23.4052 -23.4048 -23.4048 -23.2872 -23.2872 -23.2867 -23.2867 -21.0362 -21.0362 -21.0355 -21.0355 -20.9284 -20.9284 -20.9274 -20.9274 -20.7718 -20.7718 -20.7704 -20.7704 -20.6465 -20.6465 -20.6455 -20.6455 4.5124 4.5124 4.8754 4.8754 5.0984 5.0984 5.2364 5.2364 8.6871 8.6871 8.7249 8.7249 8.8797 8.8797 9.1723 9.1723 9.4623 9.4623 9.6693 9.6693 9.7324 9.7324 10.0875 10.0875 10.1222 10.1222 10.3523 10.3523 10.4617 10.4617 10.5601 10.5601 10.9566 10.9566 11.1757 11.1757 11.1919 11.1919 11.3354 11.3354 11.5564 11.5564 11.5951 11.5951 11.7245 11.7245 11.8463 11.8463 12.0619 12.0619 12.1881 12.1881 12.7013 12.7013 12.9607 12.9607 13.3965 13.3965 13.7302 13.7302 14.0637 14.0637 14.1429 14.1429 14.5736 14.5736 14.7068 14.7068 14.9407 14.9407 15.0300 15.0300 15.3596 15.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2531-0.0000 ( 8164 PWs) bands (ev): -47.5238 -47.5238 -47.5238 -47.5238 -47.4620 -47.4620 -47.4620 -47.4620 -23.4054 -23.4054 -23.4046 -23.4046 -23.2871 -23.2871 -23.2869 -23.2869 -21.0366 -21.0366 -21.0352 -21.0352 -20.9286 -20.9286 -20.9272 -20.9272 -20.7727 -20.7727 -20.7696 -20.7696 -20.6468 -20.6468 -20.6453 -20.6453 4.6661 4.6661 4.6687 4.6687 5.2017 5.2017 5.2191 5.2191 8.4085 8.4085 8.4148 8.4148 9.0390 9.0390 9.0542 9.0542 9.7221 9.7221 9.7634 9.7634 9.8832 9.8832 9.9135 9.9135 10.3996 10.3996 10.4374 10.4374 10.7881 10.7881 10.8001 10.8001 11.0282 11.0282 11.0435 11.0435 11.2108 11.2108 11.2514 11.2514 11.4002 11.4002 11.4193 11.4193 11.8882 11.8882 11.9092 11.9092 11.9482 11.9482 11.9680 11.9680 12.4420 12.4420 12.4653 12.4653 13.8627 13.8627 13.8782 13.8782 14.2194 14.2194 14.2507 14.2507 14.4147 14.4147 14.4421 14.4421 14.9142 14.9142 14.9661 14.9661 15.3882 15.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2531 0.1421 ( 8138 PWs) bands (ev): -47.5237 -47.5237 -47.5237 -47.5237 -47.4619 -47.4619 -47.4619 -47.4619 -23.4052 -23.4052 -23.4047 -23.4047 -23.2870 -23.2870 -23.2869 -23.2869 -21.0362 -21.0362 -21.0355 -21.0355 -20.9283 -20.9283 -20.9275 -20.9275 -20.7718 -20.7718 -20.7703 -20.7703 -20.6464 -20.6464 -20.6457 -20.6457 4.7792 4.7792 4.7840 4.7840 5.0752 5.0752 5.0873 5.0873 8.5562 8.5562 8.5580 8.5580 8.9911 8.9911 9.0019 9.0019 9.5540 9.5540 9.5545 9.5545 9.9277 9.9277 9.9461 9.9461 10.3457 10.3457 10.3563 10.3563 10.6547 10.6547 10.6599 10.6599 11.0535 11.0535 11.0632 11.0632 11.2844 11.2844 11.2899 11.2899 11.4248 11.4248 11.4442 11.4442 11.8329 11.8329 11.8395 11.8395 12.1107 12.1107 12.1227 12.1227 12.5825 12.5825 12.5938 12.5938 13.8004 13.8004 13.8103 13.8103 14.1709 14.1709 14.1787 14.1787 14.6930 14.6930 14.7042 14.7042 14.9428 14.9428 14.9583 14.9583 15.5425 15.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 8129 PWs) bands (ev): -47.5024 -47.5024 -47.5021 -47.5021 -47.4804 -47.4804 -47.4799 -47.4799 -23.3774 -23.3774 -23.3762 -23.3762 -23.3352 -23.3352 -23.3342 -23.3342 -21.0202 -21.0202 -21.0189 -21.0189 -20.9800 -20.9800 -20.9788 -20.9788 -20.7270 -20.7270 -20.7263 -20.7263 -20.6825 -20.6825 -20.6824 -20.6824 5.1156 5.1156 5.2629 5.2629 5.2871 5.2871 5.5152 5.5152 8.3773 8.3773 8.4826 8.4826 8.6106 8.6106 8.8410 8.8410 9.5244 9.5244 9.7425 9.7425 10.0179 10.0179 10.0550 10.0550 10.2127 10.2127 10.4066 10.4066 10.5631 10.5631 10.7553 10.7553 10.9226 10.9226 11.2007 11.2007 11.2620 11.2620 11.4434 11.4434 11.6027 11.6027 11.7394 11.7394 11.8018 11.8018 11.8654 11.8654 11.9739 11.9739 12.0097 12.0097 12.5099 12.5099 12.5956 12.5956 13.4975 13.4975 13.6367 13.6367 13.8800 13.8800 13.9375 13.9375 14.4305 14.4305 14.5197 14.5197 14.8301 14.8301 14.8839 14.8839 15.1465 15.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1421 ( 8111 PWs) bands (ev): -47.5022 -47.5022 -47.5021 -47.5021 -47.4801 -47.4801 -47.4801 -47.4801 -23.3771 -23.3771 -23.3765 -23.3765 -23.3350 -23.3350 -23.3343 -23.3343 -21.0204 -21.0204 -21.0186 -21.0186 -20.9804 -20.9804 -20.9784 -20.9784 -20.7268 -20.7268 -20.7264 -20.7264 -20.6825 -20.6825 -20.6824 -20.6824 5.1771 5.1771 5.2671 5.2671 5.3280 5.3280 5.4511 5.4511 8.2598 8.2598 8.2697 8.2697 8.9726 8.9726 9.0809 9.0809 9.3803 9.3803 9.4398 9.4398 9.9991 9.9991 10.1381 10.1381 10.1955 10.1955 10.2071 10.2071 10.3189 10.3189 10.3567 10.3567 11.0159 11.0159 11.1132 11.1132 11.5146 11.5146 11.6197 11.6197 11.7687 11.7687 11.9109 11.9109 12.0290 12.0290 12.1337 12.1337 12.2208 12.2208 12.2498 12.2498 12.4635 12.4635 12.7840 12.7840 13.1644 13.1644 13.2507 13.2507 13.4813 13.4813 13.6323 13.6323 14.5104 14.5104 14.5880 14.5880 14.6996 14.6996 14.7974 14.7974 15.5800 15.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 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 = 0.4286 0.1266-0.0000 ( 8135 PWs) bands (ev): -47.5024 -47.5024 -47.5021 -47.5021 -47.4803 -47.4803 -47.4800 -47.4800 -23.3773 -23.3773 -23.3763 -23.3763 -23.3351 -23.3351 -23.3343 -23.3343 -21.0200 -21.0200 -21.0191 -21.0191 -20.9799 -20.9799 -20.9790 -20.9790 -20.7270 -20.7270 -20.7262 -20.7262 -20.6828 -20.6828 -20.6821 -20.6821 5.1451 5.1451 5.2461 5.2461 5.3178 5.3178 5.4786 5.4786 8.2720 8.2720 8.5336 8.5336 8.5718 8.5718 8.6858 8.6858 9.7826 9.7826 9.9080 9.9080 10.0888 10.0888 10.1320 10.1320 10.2175 10.2175 10.4672 10.4672 10.5401 10.5401 10.6859 10.6859 11.0635 11.0635 11.1676 11.1676 11.2394 11.2394 11.2830 11.2830 11.5377 11.5377 11.5862 11.5862 11.6227 11.6227 11.9021 11.9021 11.9209 11.9209 12.0331 12.0331 12.1923 12.1923 12.4236 12.4236 13.7627 13.7627 13.8084 13.8084 13.9696 13.9696 14.0031 14.0031 14.3684 14.3684 14.5679 14.5679 14.7999 14.7999 14.8789 14.8789 15.4885 15.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1266 0.1421 ( 8124 PWs) bands (ev): -47.5023 -47.5023 -47.5021 -47.5021 -47.4802 -47.4802 -47.4801 -47.4801 -23.3771 -23.3771 -23.3766 -23.3766 -23.3349 -23.3349 -23.3344 -23.3344 -21.0202 -21.0202 -21.0189 -21.0189 -20.9802 -20.9802 -20.9787 -20.9787 -20.7268 -20.7268 -20.7264 -20.7264 -20.6826 -20.6826 -20.6823 -20.6823 5.2005 5.2005 5.2778 5.2778 5.3223 5.3223 5.4244 5.4244 8.2673 8.2673 8.3650 8.3650 8.7331 8.7331 8.9429 8.9429 9.4916 9.4916 9.6917 9.6917 9.9858 9.9858 10.1082 10.1082 10.1605 10.1605 10.2703 10.2703 10.3511 10.3511 10.4187 10.4187 11.1127 11.1127 11.2129 11.2129 11.4290 11.4290 11.4580 11.4580 11.7290 11.7290 11.8931 11.8931 11.9307 11.9307 11.9799 11.9799 12.0491 12.0491 12.1132 12.1132 12.2979 12.2979 12.4317 12.4317 13.3161 13.3161 13.5848 13.5848 13.9330 13.9330 14.0778 14.0778 14.5420 14.5420 14.6261 14.6261 14.7321 14.7321 14.8370 14.8370 15.6590 15.6590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8977 0.8977 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2531-0.0000 ( 8144 PWs) bands (ev): -47.5023 -47.5023 -47.5023 -47.5023 -47.4802 -47.4802 -47.4802 -47.4802 -23.3772 -23.3772 -23.3765 -23.3765 -23.3348 -23.3348 -23.3346 -23.3346 -21.0199 -21.0199 -21.0193 -21.0193 -20.9798 -20.9798 -20.9792 -20.9792 -20.7270 -20.7270 -20.7261 -20.7261 -20.6830 -20.6830 -20.6819 -20.6819 5.2012 5.2012 5.2043 5.2043 5.3877 5.3877 5.4016 5.4016 8.2893 8.2893 8.3064 8.3064 8.6339 8.6339 8.6528 8.6528 10.0041 10.0041 10.0253 10.0253 10.1584 10.1584 10.1717 10.1717 10.4322 10.4322 10.4355 10.4355 10.5814 10.5814 10.6193 10.6193 11.0751 11.0751 11.0888 11.0888 11.2248 11.2248 11.2370 11.2370 11.4536 11.4536 11.4700 11.4700 11.6618 11.6618 11.6885 11.6885 11.8748 11.8748 11.8794 11.8794 12.1379 12.1379 12.1512 12.1512 13.9496 13.9496 13.9741 13.9741 14.0945 14.0945 14.0947 14.0947 14.5370 14.5370 14.5559 14.5559 14.7794 14.7794 14.7910 14.7910 15.9033 15.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2531 0.1421 ( 8132 PWs) bands (ev): -47.5022 -47.5022 -47.5022 -47.5022 -47.4802 -47.4802 -47.4802 -47.4802 -23.3770 -23.3770 -23.3767 -23.3767 -23.3347 -23.3347 -23.3346 -23.3346 -21.0197 -21.0197 -21.0194 -21.0194 -20.9797 -20.9797 -20.9793 -20.9793 -20.7268 -20.7268 -20.7263 -20.7263 -20.6827 -20.6827 -20.6822 -20.6822 5.2491 5.2491 5.2494 5.2494 5.3598 5.3598 5.3686 5.3686 8.3973 8.3973 8.4090 8.4090 8.6354 8.6354 8.6445 8.6445 9.7595 9.7595 9.7655 9.7655 9.9789 9.9789 10.0020 10.0020 10.3109 10.3109 10.3122 10.3122 10.3761 10.3761 10.3802 10.3802 11.3268 11.3268 11.3350 11.3350 11.3899 11.3899 11.4003 11.4003 11.5870 11.5870 11.6005 11.6005 11.7740 11.7740 11.7747 11.7747 12.0602 12.0602 12.0634 12.0634 12.1533 12.1533 12.1617 12.1617 13.9542 13.9542 13.9693 13.9693 14.0918 14.0918 14.0928 14.0928 14.6562 14.6562 14.6632 14.6632 14.7635 14.7635 14.7645 14.7645 15.6884 15.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1266-0.1421 ( 8162 PWs) bands (ev): -47.5451 -47.5451 -47.5451 -47.5451 -47.4463 -47.4463 -47.4462 -47.4462 -23.4234 -23.4234 -23.4232 -23.4232 -23.2349 -23.2349 -23.2338 -23.2338 -21.0264 -21.0264 -21.0260 -21.0260 -20.8702 -20.8702 -20.8693 -20.8693 -20.8219 -20.8219 -20.8206 -20.8206 -20.6132 -20.6132 -20.6127 -20.6127 3.6881 3.6881 4.2471 4.2471 4.7281 4.7281 4.9243 4.9243 8.1634 8.1634 8.3063 8.3063 8.3743 8.3743 8.7009 8.7009 9.1975 9.1975 9.4335 9.4335 10.1788 10.1788 10.5930 10.5930 10.6058 10.6058 10.7223 10.7223 10.8643 10.8643 11.0307 11.0307 11.1088 11.1088 11.2210 11.2210 11.5523 11.5523 11.7335 11.7335 11.8036 11.8036 11.8368 11.8368 11.8904 11.8904 12.2567 12.2567 12.5219 12.5219 12.6277 12.6277 13.2276 13.2276 13.4096 13.4096 13.7708 13.7708 13.8889 13.8889 14.0583 14.0583 14.2464 14.2464 14.2602 14.2602 14.4918 14.4918 14.5702 14.5702 14.8425 14.8425 14.9234 14.9245 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 0.9998 0.9998 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.1266-0.1421 ( 8168 PWs) bands (ev): -47.5394 -47.5394 -47.5394 -47.5394 -47.4503 -47.4503 -47.4502 -47.4502 -23.4194 -23.4194 -23.4191 -23.4191 -23.2494 -23.2494 -23.2484 -23.2484 -21.0324 -21.0324 -21.0315 -21.0315 -20.8861 -20.8861 -20.8853 -20.8853 -20.8077 -20.8077 -20.8058 -20.8058 -20.6223 -20.6223 -20.6212 -20.6212 3.9134 3.9134 4.4261 4.4261 4.8393 4.8393 5.0195 5.0195 8.3960 8.3960 8.5020 8.5020 8.6165 8.6165 8.8362 8.8362 9.3705 9.3705 9.5543 9.5543 10.1706 10.1706 10.2470 10.2470 10.4604 10.4604 10.6158 10.6158 10.6892 10.6892 10.7993 10.7993 11.0703 11.0703 11.1715 11.1715 11.2838 11.2838 11.5337 11.5337 11.6193 11.6193 11.6830 11.6830 11.8245 11.8245 11.8764 11.8764 12.3307 12.3307 12.5295 12.5295 13.1677 13.1677 13.4337 13.4337 13.6820 13.6820 13.7717 13.7717 14.0641 14.0641 14.2805 14.2805 14.3017 14.3017 14.5602 14.5602 14.6986 14.6986 14.8341 14.8341 15.1267 15.1267 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.1266-0.1421 ( 8150 PWs) bands (ev): -47.5238 -47.5238 -47.5237 -47.5237 -47.4620 -47.4620 -47.4619 -47.4619 -23.4052 -23.4052 -23.4048 -23.4048 -23.2872 -23.2872 -23.2867 -23.2867 -21.0362 -21.0362 -21.0355 -21.0355 -20.9284 -20.9284 -20.9274 -20.9274 -20.7718 -20.7718 -20.7704 -20.7704 -20.6465 -20.6465 -20.6455 -20.6455 4.5124 4.5124 4.8754 4.8754 5.0984 5.0984 5.2364 5.2364 8.6871 8.6871 8.7249 8.7249 8.8797 8.8797 9.1723 9.1723 9.4623 9.4623 9.6693 9.6693 9.7324 9.7324 10.0875 10.0875 10.1222 10.1222 10.3523 10.3523 10.4617 10.4617 10.5601 10.5601 10.9566 10.9566 11.1757 11.1757 11.1919 11.1919 11.3354 11.3354 11.5564 11.5564 11.5951 11.5951 11.7245 11.7245 11.8463 11.8463 12.0619 12.0619 12.1881 12.1881 12.7013 12.7013 12.9607 12.9607 13.3965 13.3965 13.7302 13.7302 14.0637 14.0637 14.1429 14.1429 14.5736 14.5736 14.7068 14.7068 14.9407 14.9407 15.0300 15.0300 15.3596 15.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 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 =-0.4286 0.1266-0.1421 ( 8124 PWs) bands (ev): -47.5023 -47.5023 -47.5021 -47.5021 -47.4802 -47.4802 -47.4801 -47.4801 -23.3771 -23.3771 -23.3766 -23.3766 -23.3349 -23.3349 -23.3344 -23.3344 -21.0202 -21.0202 -21.0189 -21.0189 -20.9802 -20.9802 -20.9787 -20.9787 -20.7268 -20.7268 -20.7264 -20.7264 -20.6826 -20.6826 -20.6823 -20.6823 5.2005 5.2005 5.2778 5.2778 5.3223 5.3223 5.4244 5.4244 8.2673 8.2673 8.3650 8.3650 8.7331 8.7331 8.9429 8.9429 9.4916 9.4916 9.6917 9.6917 9.9858 9.9858 10.1082 10.1082 10.1605 10.1605 10.2703 10.2703 10.3511 10.3511 10.4187 10.4187 11.1127 11.1127 11.2129 11.2129 11.4290 11.4290 11.4580 11.4580 11.7290 11.7290 11.8931 11.8931 11.9307 11.9307 11.9799 11.9799 12.0491 12.0491 12.1132 12.1132 12.2979 12.2979 12.4317 12.4317 13.3161 13.3161 13.5848 13.5848 13.9330 13.9330 14.0778 14.0778 14.5420 14.5420 14.6261 14.6261 14.7321 14.7321 14.8370 14.8370 15.6589 15.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8977 0.8977 0.0000 0.0000 0.0000 0.0000 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 13.3456 ev ! total energy = -643.75083363 Ry Harris-Foulkes estimate = -643.75083364 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -233.55139811 Ry hartree contribution = 160.51793594 Ry xc contribution = -129.15600886 Ry ewald contribution = -441.56107893 Ry smearing contrib. (-TS) = -0.00028367 Ry convergence has been achieved in 15 iterations Writing output data file ZrSiMo.save init_run : 8.54s CPU 8.74s WALL ( 1 calls) electrons : 338.93s CPU 341.46s WALL ( 1 calls) Called by init_run: wfcinit : 8.21s CPU 8.35s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 299.26s CPU 301.42s WALL ( 16 calls) sum_band : 37.59s CPU 37.90s WALL ( 16 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 1.79s CPU 1.81s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.35s WALL ( 924 calls) cegterg : 294.22s CPU 296.19s WALL ( 448 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.29s WALL ( 448 calls) addusdens : 0.80s CPU 0.82s WALL ( 16 calls) Called by *egterg: h_psi : 163.45s CPU 165.24s WALL ( 2051 calls) s_psi : 11.18s CPU 11.20s WALL ( 2051 calls) g_psi : 0.09s CPU 0.12s WALL ( 1575 calls) cdiaghg : 103.90s CPU 104.20s WALL ( 1995 calls) cegterg:over : 10.64s CPU 10.54s WALL ( 1575 calls) cegterg:upda : 5.09s CPU 5.03s WALL ( 1575 calls) cegterg:last : 1.86s CPU 1.94s WALL ( 451 calls) cdiaghg:chol : 3.52s CPU 3.66s WALL ( 1995 calls) cdiaghg:inve : 3.14s CPU 2.98s WALL ( 1995 calls) cdiaghg:para : 9.97s CPU 10.09s WALL ( 3990 calls) Called by h_psi: h_psi:vloc : 142.26s CPU 144.05s WALL ( 2051 calls) h_psi:vnl : 21.00s CPU 21.02s WALL ( 2051 calls) add_vuspsi : 10.02s CPU 9.97s WALL ( 2051 calls) General routines calbec : 15.06s CPU 15.15s WALL ( 2499 calls) fft : 0.59s CPU 0.56s WALL ( 490 calls) ffts : 0.08s CPU 0.07s WALL ( 128 calls) fftw : 166.26s CPU 168.33s WALL ( 613376 calls) interpolate : 0.22s CPU 0.23s WALL ( 128 calls) Parallel routines fft_scatter : 146.66s CPU 148.31s WALL ( 613994 calls) PWSCF : 5m59.98s CPU 6m 6.22s WALL This run was terminated on: 7: 9:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=