Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:16 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 37 10 2834 1284 189 Max 64 38 11 2839 1306 194 Sum 4567 2713 757 204151 93513 13731 bravais-lattice index = 14 lattice parameter (alat) = 14.3226 a.u. unit-cell volume = 2077.5463 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 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)= 14.322601 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 204151 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 93513 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 328, 220) NL pseudopotentials 1.10 Mb ( 164, 440) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2835) G-vector shells 0.01 Mb ( 858) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 328, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 2.95 Mb ( 440, 2, 220) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 183.99149, renormalised to 184.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 25.1 secs total energy = -1576.16928012 Ry Harris-Foulkes estimate = -1582.48070760 Ry estimated scf accuracy < 8.05859915 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 5.0 total cpu time spent up to now is 50.8 secs total energy = -1574.41416551 Ry Harris-Foulkes estimate = -1586.06609861 Ry estimated scf accuracy < 31.81472139 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 4.8 total cpu time spent up to now is 74.6 secs total energy = -1580.69674151 Ry Harris-Foulkes estimate = -1581.08423755 Ry estimated scf accuracy < 1.33065246 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.9 total cpu time spent up to now is 89.7 secs total energy = -1580.56468506 Ry Harris-Foulkes estimate = -1580.76633955 Ry estimated scf accuracy < 0.49478989 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 5.3 total cpu time spent up to now is 110.4 secs total energy = -1580.65692550 Ry Harris-Foulkes estimate = -1580.65661301 Ry estimated scf accuracy < 0.00541859 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 6.3 total cpu time spent up to now is 146.6 secs total energy = -1580.65871075 Ry Harris-Foulkes estimate = -1580.66635640 Ry estimated scf accuracy < 0.02042880 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 4.5 total cpu time spent up to now is 167.6 secs total energy = -1580.66086490 Ry Harris-Foulkes estimate = -1580.66133259 Ry estimated scf accuracy < 0.00162074 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-07, avg # of iterations = 2.5 total cpu time spent up to now is 182.3 secs total energy = -1580.66097637 Ry Harris-Foulkes estimate = -1580.66112692 Ry estimated scf accuracy < 0.00035774 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 3.5 total cpu time spent up to now is 202.2 secs total energy = -1580.66107551 Ry Harris-Foulkes estimate = -1580.66118838 Ry estimated scf accuracy < 0.00047751 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.1 total cpu time spent up to now is 215.1 secs total energy = -1580.66107282 Ry Harris-Foulkes estimate = -1580.66110643 Ry estimated scf accuracy < 0.00006283 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 232.0 secs total energy = -1580.66109153 Ry Harris-Foulkes estimate = -1580.66109556 Ry estimated scf accuracy < 0.00001603 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-09, avg # of iterations = 1.1 total cpu time spent up to now is 245.2 secs total energy = -1580.66109271 Ry Harris-Foulkes estimate = -1580.66109305 Ry estimated scf accuracy < 0.00000088 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 264.4 secs total energy = -1580.66109305 Ry Harris-Foulkes estimate = -1580.66109312 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 277.4 secs total energy = -1580.66109307 Ry Harris-Foulkes estimate = -1580.66109307 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-12, avg # of iterations = 3.0 total cpu time spent up to now is 296.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -12.0664 -12.0664 -12.0664 -12.0664 -11.9553 -11.9553 -11.9523 -11.9523 -11.9523 -11.9523 -11.6492 -11.6492 -11.6492 -11.6492 -11.6443 -11.6443 -10.9571 -10.9571 -10.9571 -10.9571 -10.9115 -10.9115 -10.8857 -10.8857 -10.8857 -10.8857 -10.6853 -10.6853 -10.6410 -10.6410 -10.6410 -10.6410 -10.5560 -10.5560 -10.5376 -10.5376 -10.5177 -10.5177 -10.5177 -10.5177 -9.5475 -9.5475 -8.7033 -8.7033 -8.7033 -8.7033 -8.6908 -8.6908 -8.6383 -8.6383 -8.5783 -8.5783 -8.5783 -8.5783 -8.5302 -8.5302 -8.5302 -8.5302 -8.2219 -8.2219 -8.2219 -8.2219 -8.1138 -8.1138 -8.1138 -8.1138 -8.1065 -8.1065 -7.8571 -7.8571 -7.5239 -7.5239 -7.4237 -7.4237 -7.4237 -7.4237 -6.4970 -6.4970 -6.4970 -6.4970 -6.1789 -6.1789 -6.1500 -6.1500 -6.0993 -6.0993 -6.0993 -6.0993 -6.0417 -6.0417 -6.0417 -6.0417 -5.9170 -5.9170 -5.9170 -5.9170 -5.8706 -5.8706 -5.7607 -5.7607 -5.5651 -5.5651 -5.5651 -5.5651 0.6275 0.6275 1.6266 1.6266 1.6266 1.6266 1.6281 1.6281 2.6447 2.6447 2.6447 2.6447 2.6546 2.6546 3.8591 3.8591 3.9855 3.9855 3.9855 3.9855 4.4882 4.4882 4.4965 4.4965 4.6263 4.6263 4.6263 4.6263 5.7085 5.7085 6.3495 6.3495 6.3495 6.3495 6.4683 6.4683 6.4956 6.4956 6.4956 6.4956 6.6899 6.6899 6.9122 6.9122 6.9122 6.9122 7.2053 7.2053 7.2641 7.2641 7.2641 7.2641 7.4927 7.4927 7.5645 7.5645 7.5645 7.5645 7.5908 7.5908 7.6095 7.6095 7.6095 7.6095 7.6200 7.6200 7.6200 7.6200 7.6327 7.6327 7.6618 7.6618 7.6618 7.6618 7.6690 7.6690 8.3778 8.3778 8.3778 8.3778 8.3971 8.3971 11.2243 11.2243 11.2243 11.2243 12.0796 12.0796 12.1502 12.1502 12.9254 12.9254 13.7832 13.7832 13.7832 13.7832 14.7662 14.7662 15.2089 15.2089 15.2089 15.2089 15.2832 15.2832 15.2832 15.2832 15.2999 15.2999 16.1551 16.1551 16.1551 16.1551 16.3689 16.3689 16.8629 16.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0962 0.0962 0.0962 0.0962 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11675 PWs) bands (ev): -12.0451 -12.0451 -12.0399 -12.0399 -11.9438 -11.9438 -11.9285 -11.9285 -11.9237 -11.9237 -11.6923 -11.6923 -11.6886 -11.6886 -11.6472 -11.6472 -10.9535 -10.9535 -10.9442 -10.9442 -10.9057 -10.9057 -10.8817 -10.8817 -10.8714 -10.8714 -10.7395 -10.7395 -10.7049 -10.7049 -10.6498 -10.6498 -10.5528 -10.5528 -10.5372 -10.5372 -10.5221 -10.5221 -10.5179 -10.5179 -9.4454 -9.4454 -8.7522 -8.7522 -8.7134 -8.7134 -8.7049 -8.7049 -8.6522 -8.6522 -8.6352 -8.6352 -8.5906 -8.5906 -8.5651 -8.5651 -8.5514 -8.5514 -8.3761 -8.3761 -8.1746 -8.1746 -8.1663 -8.1663 -8.0733 -8.0733 -8.0521 -8.0521 -7.9406 -7.9406 -7.3621 -7.3621 -7.3458 -7.3458 -7.0649 -7.0649 -6.5718 -6.5718 -6.5329 -6.5329 -6.1710 -6.1710 -6.1414 -6.1414 -6.1030 -6.1030 -6.0942 -6.0942 -6.0455 -6.0455 -6.0321 -6.0321 -5.9397 -5.9397 -5.9318 -5.9318 -5.8637 -5.8637 -5.7670 -5.7670 -5.6479 -5.6479 -5.6372 -5.6372 0.7489 0.7489 1.5009 1.5009 1.7028 1.7028 1.7054 1.7054 2.3481 2.3481 2.3534 2.3534 2.5094 2.5094 3.9817 3.9817 4.2231 4.2231 4.3003 4.3003 4.6238 4.6238 4.7321 4.7321 4.8096 4.8096 4.8505 4.8505 5.0675 5.0675 6.1018 6.1018 6.1819 6.1819 6.4074 6.4074 6.4375 6.4375 6.5400 6.5400 6.6594 6.6594 6.6678 6.6678 6.6849 6.6849 6.9057 6.9057 7.0364 7.0364 7.1676 7.1676 7.4717 7.4717 7.5363 7.5363 7.5567 7.5567 7.7347 7.7347 7.7393 7.7393 7.8053 7.8053 7.8232 7.8232 7.9019 7.9019 7.9035 7.9035 7.9951 7.9951 7.9977 7.9977 8.1578 8.1578 8.1594 8.1594 8.1980 8.1980 8.3240 8.3240 10.8653 10.8653 11.3380 11.3380 12.1678 12.1678 12.2925 12.2925 12.8307 12.8307 13.6680 13.6680 13.7894 13.7894 14.2138 14.2138 14.5731 14.5731 14.8015 14.8015 14.9350 14.9350 15.2274 15.2274 15.4168 15.4168 15.8512 15.8512 16.1275 16.1275 16.3618 16.3618 16.8543 16.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8480 0.8480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 11708 PWs) bands (ev): -12.0294 -12.0294 -12.0194 -12.0194 -11.9337 -11.9337 -11.8644 -11.8644 -11.8487 -11.8487 -11.7707 -11.7707 -11.7703 -11.7703 -11.6471 -11.6471 -10.9497 -10.9497 -10.9258 -10.9258 -10.8905 -10.8905 -10.8769 -10.8769 -10.8289 -10.8289 -10.8139 -10.8139 -10.7945 -10.7945 -10.6514 -10.6514 -10.5489 -10.5489 -10.5343 -10.5343 -10.5293 -10.5293 -10.5180 -10.5180 -9.2105 -9.2105 -9.0450 -9.0450 -8.7258 -8.7258 -8.7119 -8.7119 -8.6686 -8.6686 -8.6645 -8.6645 -8.6025 -8.6025 -8.5962 -8.5962 -8.5631 -8.5631 -8.4871 -8.4871 -8.1421 -8.1421 -8.1154 -8.1154 -8.0552 -8.0552 -7.9937 -7.9937 -7.9420 -7.9420 -7.2329 -7.2329 -7.1522 -7.1522 -6.8190 -6.8190 -6.7185 -6.7185 -6.5927 -6.5927 -6.1650 -6.1650 -6.1246 -6.1246 -6.1044 -6.1044 -6.0910 -6.0910 -6.0558 -6.0558 -5.9980 -5.9980 -5.9719 -5.9719 -5.9674 -5.9674 -5.8535 -5.8535 -5.7686 -5.7686 -5.7309 -5.7309 -5.7185 -5.7185 0.8798 0.8798 1.4046 1.4046 1.8467 1.8467 1.8596 1.8596 2.0593 2.0593 2.0605 2.0605 2.3667 2.3667 4.0413 4.0413 4.3841 4.3841 4.4577 4.4577 4.4910 4.4910 4.8938 4.8938 4.9921 4.9921 5.1472 5.1472 5.1904 5.1904 5.8631 5.8631 5.8702 5.8702 6.1578 6.1578 6.3008 6.3008 6.4164 6.4164 6.7018 6.7018 6.7584 6.7584 6.8811 6.8811 6.9177 6.9177 6.9495 6.9495 7.0546 7.0546 7.2392 7.2392 7.2448 7.2448 7.5227 7.5227 7.7560 7.7560 7.7774 7.7774 7.8339 7.8339 7.8365 7.8365 8.0831 8.0831 8.1527 8.1527 8.1659 8.1659 8.1685 8.1685 8.1705 8.1705 8.3050 8.3050 8.3094 8.3094 8.6372 8.6372 10.4209 10.4209 11.4476 11.4476 11.7837 11.7837 12.5408 12.5408 13.4102 13.4102 13.4104 13.4104 13.9114 13.9114 14.0457 14.0457 14.0542 14.0542 14.2677 14.2677 14.5159 14.5159 15.1668 15.1668 15.3210 15.3210 15.8047 15.8047 16.1114 16.1114 16.3038 16.3038 16.8254 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.9419 0.9419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 11675 PWs) bands (ev): -12.0451 -12.0451 -12.0399 -12.0399 -11.9438 -11.9438 -11.9285 -11.9285 -11.9237 -11.9237 -11.6923 -11.6923 -11.6886 -11.6886 -11.6472 -11.6472 -10.9535 -10.9535 -10.9442 -10.9442 -10.9057 -10.9057 -10.8817 -10.8817 -10.8714 -10.8714 -10.7395 -10.7395 -10.7049 -10.7049 -10.6498 -10.6498 -10.5528 -10.5528 -10.5371 -10.5371 -10.5221 -10.5221 -10.5179 -10.5179 -9.4454 -9.4454 -8.7522 -8.7522 -8.7134 -8.7134 -8.7049 -8.7049 -8.6522 -8.6522 -8.6352 -8.6352 -8.5906 -8.5906 -8.5651 -8.5651 -8.5514 -8.5514 -8.3761 -8.3761 -8.1746 -8.1746 -8.1663 -8.1663 -8.0733 -8.0733 -8.0522 -8.0522 -7.9406 -7.9406 -7.3621 -7.3621 -7.3458 -7.3458 -7.0649 -7.0649 -6.5718 -6.5718 -6.5329 -6.5329 -6.1710 -6.1710 -6.1414 -6.1414 -6.1030 -6.1030 -6.0942 -6.0942 -6.0455 -6.0455 -6.0321 -6.0321 -5.9397 -5.9397 -5.9318 -5.9318 -5.8637 -5.8637 -5.7670 -5.7670 -5.6479 -5.6479 -5.6372 -5.6372 0.7489 0.7489 1.5008 1.5008 1.7028 1.7028 1.7054 1.7054 2.3481 2.3481 2.3534 2.3534 2.5094 2.5094 3.9817 3.9817 4.2231 4.2231 4.3003 4.3003 4.6238 4.6238 4.7321 4.7321 4.8096 4.8096 4.8505 4.8505 5.0675 5.0675 6.1018 6.1018 6.1819 6.1819 6.4074 6.4074 6.4375 6.4375 6.5400 6.5400 6.6594 6.6594 6.6678 6.6678 6.6849 6.6849 6.9057 6.9057 7.0364 7.0364 7.1676 7.1676 7.4717 7.4717 7.5363 7.5363 7.5567 7.5567 7.7347 7.7347 7.7393 7.7393 7.8053 7.8053 7.8232 7.8232 7.9019 7.9019 7.9035 7.9035 7.9950 7.9950 7.9977 7.9977 8.1578 8.1578 8.1594 8.1594 8.1980 8.1980 8.3240 8.3240 10.8653 10.8653 11.3380 11.3380 12.1678 12.1678 12.2925 12.2925 12.8307 12.8307 13.6680 13.6680 13.7894 13.7894 14.2138 14.2138 14.5731 14.5731 14.8015 14.8015 14.9350 14.9350 15.2274 15.2274 15.4168 15.4168 15.8512 15.8512 16.1275 16.1275 16.3618 16.3618 16.8543 16.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8480 0.8480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 11650 PWs) bands (ev): -12.0460 -12.0460 -12.0070 -12.0070 -11.9650 -11.9650 -11.9136 -11.9136 -11.9119 -11.9119 -11.7064 -11.7064 -11.6764 -11.6764 -11.6739 -11.6739 -10.9473 -10.9473 -10.9446 -10.9446 -10.9050 -10.9050 -10.8743 -10.8743 -10.8712 -10.8712 -10.7517 -10.7517 -10.6981 -10.6981 -10.6876 -10.6876 -10.5515 -10.5515 -10.5376 -10.5376 -10.5211 -10.5211 -10.5201 -10.5201 -9.4129 -9.4129 -8.7233 -8.7233 -8.7221 -8.7221 -8.7141 -8.7141 -8.6630 -8.6630 -8.6474 -8.6474 -8.5940 -8.5940 -8.5719 -8.5719 -8.5471 -8.5471 -8.4341 -8.4341 -8.2283 -8.2283 -8.2185 -8.2185 -8.0796 -8.0796 -8.0114 -8.0114 -7.8986 -7.8986 -7.2763 -7.2763 -7.2360 -7.2360 -7.0543 -7.0543 -6.6820 -6.6820 -6.4836 -6.4836 -6.1662 -6.1662 -6.1392 -6.1392 -6.1008 -6.1008 -6.0931 -6.0931 -6.0431 -6.0431 -6.0360 -6.0360 -5.9443 -5.9443 -5.9410 -5.9410 -5.8589 -5.8589 -5.7701 -5.7701 -5.6747 -5.6747 -5.6568 -5.6568 0.8105 0.8105 1.5157 1.5157 1.5184 1.5184 1.6709 1.6709 2.3315 2.3315 2.3333 2.3333 2.6296 2.6296 4.1300 4.1300 4.1898 4.1898 4.4934 4.4934 4.5293 4.5293 4.7567 4.7567 4.8626 4.8626 4.8867 4.8867 4.9339 4.9339 6.0375 6.0375 6.1320 6.1320 6.1491 6.1491 6.3915 6.3915 6.4988 6.4988 6.5074 6.5074 6.6245 6.6245 6.6883 6.6883 7.0811 7.0811 7.1267 7.1267 7.2848 7.2848 7.3295 7.3295 7.3855 7.3855 7.6682 7.6682 7.6752 7.6752 7.7690 7.7690 7.9325 7.9325 7.9594 7.9594 7.9605 7.9605 7.9641 7.9641 8.0012 8.0012 8.0466 8.0466 8.0525 8.0525 8.2804 8.2804 8.2991 8.2991 8.3306 8.3306 10.7982 10.7982 11.3761 11.3761 12.1190 12.1190 12.2648 12.2648 12.9052 12.9052 13.3045 13.3045 14.0849 14.0849 14.2304 14.2304 14.2600 14.2600 14.8201 14.8201 14.8793 14.8793 15.0656 15.0656 15.2805 15.2805 15.7931 15.7931 15.8736 15.8736 16.3922 16.3922 17.4066 17.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.9720 0.9720 0.7742 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 11689 PWs) bands (ev): -12.0176 -12.0176 -11.9748 -11.9748 -11.9615 -11.9615 -11.8653 -11.8653 -11.8541 -11.8541 -11.7807 -11.7807 -11.7384 -11.7384 -11.6824 -11.6824 -10.9417 -10.9417 -10.9254 -10.9254 -10.8969 -10.8969 -10.8636 -10.8636 -10.8453 -10.8453 -10.8129 -10.8129 -10.7703 -10.7703 -10.7047 -10.7047 -10.5470 -10.5470 -10.5364 -10.5364 -10.5271 -10.5271 -10.5202 -10.5202 -9.1928 -9.1928 -8.9172 -8.9172 -8.7687 -8.7687 -8.7279 -8.7279 -8.7010 -8.7010 -8.6771 -8.6771 -8.6041 -8.6041 -8.5918 -8.5918 -8.5700 -8.5700 -8.4909 -8.4909 -8.4286 -8.4286 -8.2531 -8.2531 -8.0486 -8.0486 -7.7355 -7.7355 -7.6662 -7.6662 -7.2925 -7.2925 -7.1783 -7.1783 -6.8172 -6.8172 -6.7436 -6.7436 -6.5663 -6.5663 -6.1542 -6.1542 -6.1260 -6.1260 -6.1060 -6.1060 -6.0835 -6.0835 -6.0477 -6.0477 -6.0148 -6.0148 -5.9804 -5.9804 -5.9722 -5.9722 -5.8396 -5.8396 -5.7776 -5.7776 -5.7537 -5.7537 -5.7358 -5.7358 0.9610 0.9610 1.3701 1.3701 1.5321 1.5321 1.7608 1.7608 2.0206 2.0206 2.1851 2.1851 2.7274 2.7274 3.9246 3.9246 4.2308 4.2308 4.6991 4.6991 4.8024 4.8024 4.8434 4.8434 4.9696 4.9696 5.1448 5.1448 5.2553 5.2553 5.6424 5.6424 5.6952 5.6952 6.0899 6.0899 6.2304 6.2304 6.3244 6.3244 6.4090 6.4090 6.5674 6.5674 6.8118 6.8118 6.9335 6.9335 7.0582 7.0582 7.2428 7.2428 7.3120 7.3120 7.5406 7.5406 7.5968 7.5968 7.7432 7.7432 7.8402 7.8402 7.8648 7.8648 7.9178 7.9178 7.9493 7.9493 8.0627 8.0627 8.1292 8.1292 8.2347 8.2347 8.2763 8.2763 8.2845 8.2845 8.3073 8.3073 9.0076 9.0076 10.2470 10.2470 11.4935 11.4935 11.7648 11.7648 12.5588 12.5588 13.1050 13.1050 13.3733 13.3733 13.7452 13.7452 14.0315 14.0315 14.2412 14.2412 14.4146 14.4146 14.6942 14.6942 14.8544 14.8544 15.1061 15.1061 15.3528 15.3528 15.7606 15.7606 16.5581 16.5581 17.2727 17.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9946 0.9946 0.9902 0.9902 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 11674 PWs) bands (ev): -12.0193 -12.0193 -12.0042 -12.0042 -11.9472 -11.9472 -11.9123 -11.9123 -11.8470 -11.8470 -11.7726 -11.7726 -11.7056 -11.7056 -11.6753 -11.6753 -10.9457 -10.9457 -10.9295 -10.9295 -10.9003 -10.9003 -10.8749 -10.8749 -10.8440 -10.8440 -10.8086 -10.8086 -10.7374 -10.7374 -10.6932 -10.6932 -10.5489 -10.5489 -10.5360 -10.5360 -10.5264 -10.5264 -10.5193 -10.5193 -9.2817 -9.2817 -8.8355 -8.8355 -8.7719 -8.7719 -8.7170 -8.7170 -8.6854 -8.6854 -8.6686 -8.6686 -8.5991 -8.5991 -8.5928 -8.5928 -8.5644 -8.5644 -8.4342 -8.4342 -8.4128 -8.4128 -8.2607 -8.2607 -8.0741 -8.0741 -7.7919 -7.7919 -7.6278 -7.6278 -7.3563 -7.3563 -7.3050 -7.3050 -6.7935 -6.7935 -6.6796 -6.6796 -6.5935 -6.5935 -6.1599 -6.1599 -6.1293 -6.1293 -6.1078 -6.1078 -6.0871 -6.0871 -6.0445 -6.0445 -6.0218 -6.0218 -5.9648 -5.9648 -5.9621 -5.9621 -5.8495 -5.8495 -5.7757 -5.7757 -5.7286 -5.7286 -5.7079 -5.7079 0.8824 0.8824 1.4482 1.4482 1.6159 1.6159 1.8046 1.8046 2.0639 2.0639 2.1569 2.1569 2.5712 2.5712 4.0990 4.0990 4.2003 4.2003 4.5422 4.5422 4.7388 4.7388 4.8178 4.8178 4.9860 4.9860 5.0881 5.0881 5.1007 5.1007 5.7672 5.7672 5.8332 5.8332 6.0699 6.0699 6.3427 6.3427 6.4756 6.4756 6.4941 6.4941 6.5774 6.5774 6.7879 6.7879 6.9785 6.9785 7.0489 7.0489 7.1964 7.1964 7.3673 7.3673 7.5628 7.5628 7.5858 7.5858 7.7462 7.7462 7.7876 7.7876 7.8624 7.8624 7.8902 7.8902 7.9320 7.9320 7.9826 7.9826 8.0612 8.0612 8.1576 8.1576 8.1887 8.1887 8.2935 8.2935 8.3152 8.3152 8.7543 8.7543 10.4491 10.4491 11.4448 11.4448 11.8938 11.8938 12.4542 12.4542 13.2059 13.2059 13.4320 13.4320 13.7692 13.7692 13.9695 13.9695 14.2089 14.2089 14.5217 14.5217 14.8323 14.8323 15.0038 15.0038 15.1483 15.1483 15.3665 15.3665 15.9081 15.9081 16.4995 16.4995 17.4031 17.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.9812 0.9137 0.9137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11708 PWs) bands (ev): -12.0294 -12.0294 -12.0194 -12.0194 -11.9337 -11.9337 -11.8643 -11.8643 -11.8487 -11.8487 -11.7707 -11.7707 -11.7703 -11.7703 -11.6471 -11.6471 -10.9497 -10.9497 -10.9258 -10.9258 -10.8904 -10.8904 -10.8769 -10.8769 -10.8289 -10.8289 -10.8139 -10.8139 -10.7945 -10.7945 -10.6514 -10.6514 -10.5489 -10.5489 -10.5343 -10.5343 -10.5293 -10.5293 -10.5180 -10.5180 -9.2105 -9.2105 -9.0450 -9.0450 -8.7258 -8.7258 -8.7119 -8.7119 -8.6686 -8.6686 -8.6645 -8.6645 -8.6025 -8.6025 -8.5962 -8.5962 -8.5631 -8.5631 -8.4871 -8.4871 -8.1421 -8.1421 -8.1154 -8.1154 -8.0552 -8.0552 -7.9937 -7.9937 -7.9420 -7.9420 -7.2329 -7.2329 -7.1522 -7.1522 -6.8190 -6.8190 -6.7185 -6.7185 -6.5927 -6.5927 -6.1650 -6.1650 -6.1246 -6.1246 -6.1044 -6.1044 -6.0910 -6.0910 -6.0558 -6.0558 -5.9980 -5.9980 -5.9719 -5.9719 -5.9674 -5.9674 -5.8535 -5.8535 -5.7686 -5.7686 -5.7309 -5.7309 -5.7185 -5.7185 0.8798 0.8798 1.4046 1.4046 1.8467 1.8467 1.8596 1.8596 2.0593 2.0593 2.0605 2.0605 2.3667 2.3667 4.0413 4.0413 4.3841 4.3841 4.4577 4.4577 4.4910 4.4910 4.8938 4.8938 4.9921 4.9921 5.1472 5.1472 5.1904 5.1904 5.8631 5.8631 5.8702 5.8702 6.1578 6.1578 6.3008 6.3008 6.4164 6.4164 6.7018 6.7018 6.7584 6.7584 6.8811 6.8811 6.9178 6.9178 6.9495 6.9495 7.0546 7.0546 7.2392 7.2392 7.2448 7.2448 7.5227 7.5227 7.7560 7.7560 7.7774 7.7774 7.8339 7.8339 7.8365 7.8365 8.0831 8.0831 8.1527 8.1527 8.1659 8.1659 8.1685 8.1685 8.1705 8.1705 8.3050 8.3050 8.3094 8.3094 8.6372 8.6372 10.4209 10.4209 11.4476 11.4476 11.7837 11.7837 12.5408 12.5408 13.4102 13.4102 13.4104 13.4104 13.9114 13.9114 14.0457 14.0457 14.0542 14.0542 14.2677 14.2677 14.5159 14.5159 15.1668 15.1668 15.3210 15.3210 15.8047 15.8047 16.1114 16.1114 16.3038 16.3038 16.8254 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.9419 0.9419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11689 PWs) bands (ev): -12.0176 -12.0176 -11.9748 -11.9748 -11.9616 -11.9616 -11.8653 -11.8653 -11.8540 -11.8540 -11.7807 -11.7807 -11.7384 -11.7384 -11.6824 -11.6824 -10.9417 -10.9417 -10.9254 -10.9254 -10.8969 -10.8969 -10.8636 -10.8636 -10.8453 -10.8453 -10.8129 -10.8129 -10.7703 -10.7703 -10.7047 -10.7047 -10.5470 -10.5470 -10.5364 -10.5364 -10.5271 -10.5271 -10.5202 -10.5202 -9.1928 -9.1928 -8.9172 -8.9172 -8.7687 -8.7687 -8.7279 -8.7279 -8.7010 -8.7010 -8.6771 -8.6771 -8.6041 -8.6041 -8.5918 -8.5918 -8.5700 -8.5700 -8.4909 -8.4909 -8.4286 -8.4286 -8.2531 -8.2531 -8.0486 -8.0486 -7.7355 -7.7355 -7.6662 -7.6662 -7.2925 -7.2925 -7.1783 -7.1783 -6.8172 -6.8172 -6.7436 -6.7436 -6.5663 -6.5663 -6.1542 -6.1542 -6.1260 -6.1260 -6.1060 -6.1060 -6.0835 -6.0835 -6.0477 -6.0477 -6.0148 -6.0148 -5.9804 -5.9804 -5.9722 -5.9722 -5.8396 -5.8396 -5.7776 -5.7776 -5.7537 -5.7537 -5.7358 -5.7358 0.9610 0.9610 1.3701 1.3701 1.5321 1.5321 1.7608 1.7608 2.0206 2.0206 2.1851 2.1851 2.7274 2.7274 3.9246 3.9246 4.2308 4.2308 4.6991 4.6991 4.8024 4.8024 4.8434 4.8434 4.9696 4.9696 5.1448 5.1448 5.2553 5.2553 5.6424 5.6424 5.6952 5.6952 6.0899 6.0899 6.2304 6.2304 6.3244 6.3244 6.4090 6.4090 6.5674 6.5674 6.8118 6.8118 6.9335 6.9335 7.0582 7.0582 7.2428 7.2428 7.3120 7.3120 7.5406 7.5406 7.5968 7.5968 7.7432 7.7432 7.8402 7.8402 7.8648 7.8648 7.9178 7.9178 7.9493 7.9493 8.0627 8.0627 8.1292 8.1292 8.2347 8.2347 8.2763 8.2763 8.2845 8.2845 8.3073 8.3073 9.0076 9.0076 10.2470 10.2470 11.4935 11.4935 11.7648 11.7648 12.5588 12.5588 13.1050 13.1050 13.3733 13.3733 13.7452 13.7452 14.0315 14.0315 14.2412 14.2412 14.4146 14.4146 14.6942 14.6942 14.8544 14.8544 15.1061 15.1061 15.3528 15.3528 15.7606 15.7606 16.5581 16.5581 17.2727 17.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9946 0.9946 0.9902 0.9902 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11702 PWs) bands (ev): -12.0024 -12.0024 -12.0024 -12.0024 -11.8557 -11.8557 -11.8557 -11.8557 -11.8544 -11.8544 -11.8544 -11.8544 -11.7206 -11.7206 -11.7206 -11.7206 -10.9314 -10.9314 -10.9314 -10.9314 -10.8669 -10.8669 -10.8669 -10.8669 -10.8426 -10.8426 -10.8426 -10.8426 -10.7537 -10.7537 -10.7537 -10.7537 -10.5416 -10.5416 -10.5416 -10.5416 -10.5237 -10.5237 -10.5237 -10.5237 -9.0423 -9.0423 -9.0423 -9.0423 -8.7575 -8.7575 -8.7575 -8.7575 -8.6986 -8.6986 -8.6986 -8.6986 -8.5995 -8.5995 -8.5995 -8.5995 -8.5675 -8.5675 -8.5675 -8.5675 -8.2925 -8.2925 -8.2925 -8.2925 -8.0309 -8.0309 -8.0309 -8.0309 -7.2499 -7.2499 -7.2499 -7.2499 -7.0947 -7.0947 -7.0947 -7.0947 -6.6145 -6.6145 -6.6145 -6.6145 -6.1375 -6.1375 -6.1374 -6.1374 -6.0890 -6.0890 -6.0890 -6.0890 -6.0349 -6.0349 -6.0349 -6.0349 -5.9866 -5.9866 -5.9865 -5.9865 -5.8072 -5.8072 -5.8072 -5.8072 -5.7666 -5.7666 -5.7666 -5.7666 1.2748 1.2748 1.2748 1.2748 1.3319 1.3319 1.3319 1.3319 2.2287 2.2287 2.2287 2.2287 3.4066 3.4066 3.4066 3.4066 4.2689 4.2689 4.2689 4.2689 4.9056 4.9056 4.9056 4.9056 5.2030 5.2030 5.2030 5.2030 5.7831 5.7831 5.7831 5.7831 5.8534 5.8534 5.8534 5.8534 5.9565 5.9565 5.9565 5.9565 6.4196 6.4196 6.4196 6.4196 6.4807 6.4807 6.4807 6.4807 7.2055 7.2055 7.2055 7.2055 7.5773 7.5773 7.5773 7.5773 7.7410 7.7410 7.7410 7.7410 7.9061 7.9061 7.9061 7.9061 7.9981 7.9981 7.9981 7.9981 8.1316 8.1316 8.1316 8.1316 8.3071 8.3071 8.3071 8.3071 8.3327 8.3327 8.3328 8.3328 9.6658 9.6658 9.6658 9.6658 11.5947 11.5947 11.5947 11.5947 12.7060 12.7060 12.7060 12.7060 13.4962 13.4962 13.4962 13.4962 14.1278 14.1278 14.1278 14.1278 14.5884 14.5884 14.5884 14.5884 14.9021 14.9021 14.9021 14.9021 15.5340 15.5340 15.5340 15.5340 16.7252 16.7252 16.7252 16.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9507 0.9507 0.9507 0.9507 0.7450 0.7450 0.7450 0.7450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 11689 PWs) bands (ev): -12.0176 -12.0176 -11.9748 -11.9748 -11.9615 -11.9615 -11.8653 -11.8653 -11.8540 -11.8540 -11.7807 -11.7807 -11.7384 -11.7384 -11.6824 -11.6824 -10.9417 -10.9417 -10.9254 -10.9254 -10.8969 -10.8969 -10.8636 -10.8636 -10.8453 -10.8453 -10.8129 -10.8129 -10.7703 -10.7703 -10.7047 -10.7047 -10.5470 -10.5470 -10.5364 -10.5364 -10.5271 -10.5271 -10.5202 -10.5202 -9.1928 -9.1928 -8.9172 -8.9172 -8.7687 -8.7687 -8.7279 -8.7279 -8.7010 -8.7010 -8.6771 -8.6771 -8.6041 -8.6041 -8.5918 -8.5918 -8.5700 -8.5700 -8.4909 -8.4909 -8.4286 -8.4286 -8.2531 -8.2531 -8.0486 -8.0486 -7.7355 -7.7355 -7.6662 -7.6662 -7.2925 -7.2925 -7.1783 -7.1783 -6.8172 -6.8172 -6.7436 -6.7436 -6.5663 -6.5663 -6.1542 -6.1542 -6.1260 -6.1260 -6.1060 -6.1060 -6.0835 -6.0835 -6.0477 -6.0477 -6.0148 -6.0148 -5.9804 -5.9804 -5.9722 -5.9722 -5.8396 -5.8396 -5.7776 -5.7776 -5.7537 -5.7537 -5.7358 -5.7358 0.9610 0.9610 1.3701 1.3701 1.5321 1.5321 1.7608 1.7608 2.0206 2.0206 2.1851 2.1851 2.7274 2.7274 3.9245 3.9245 4.2308 4.2308 4.6991 4.6991 4.8024 4.8024 4.8434 4.8434 4.9696 4.9696 5.1448 5.1448 5.2553 5.2553 5.6424 5.6424 5.6952 5.6952 6.0899 6.0899 6.2304 6.2304 6.3244 6.3244 6.4090 6.4090 6.5674 6.5674 6.8118 6.8118 6.9335 6.9335 7.0582 7.0582 7.2428 7.2428 7.3120 7.3120 7.5406 7.5406 7.5968 7.5968 7.7432 7.7432 7.8402 7.8402 7.8648 7.8648 7.9178 7.9178 7.9493 7.9493 8.0627 8.0627 8.1292 8.1292 8.2347 8.2347 8.2763 8.2763 8.2845 8.2845 8.3073 8.3073 9.0076 9.0076 10.2470 10.2470 11.4935 11.4935 11.7648 11.7648 12.5588 12.5588 13.1050 13.1050 13.3733 13.3733 13.7452 13.7452 14.0315 14.0315 14.2412 14.2412 14.4146 14.4146 14.6942 14.6942 14.8544 14.8544 15.1061 15.1061 15.3528 15.3528 15.7606 15.7606 16.5581 16.5581 17.2728 17.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9946 0.9946 0.9902 0.9902 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 11674 PWs) bands (ev): -12.0193 -12.0193 -12.0042 -12.0042 -11.9472 -11.9472 -11.9123 -11.9123 -11.8470 -11.8470 -11.7726 -11.7726 -11.7056 -11.7056 -11.6753 -11.6753 -10.9457 -10.9457 -10.9295 -10.9295 -10.9002 -10.9002 -10.8749 -10.8749 -10.8440 -10.8440 -10.8086 -10.8086 -10.7374 -10.7374 -10.6932 -10.6932 -10.5489 -10.5489 -10.5360 -10.5360 -10.5264 -10.5264 -10.5193 -10.5193 -9.2817 -9.2817 -8.8355 -8.8355 -8.7719 -8.7719 -8.7170 -8.7170 -8.6854 -8.6854 -8.6686 -8.6686 -8.5991 -8.5991 -8.5928 -8.5928 -8.5644 -8.5644 -8.4342 -8.4342 -8.4128 -8.4128 -8.2607 -8.2607 -8.0741 -8.0741 -7.7919 -7.7919 -7.6278 -7.6278 -7.3563 -7.3563 -7.3050 -7.3050 -6.7935 -6.7935 -6.6796 -6.6796 -6.5935 -6.5935 -6.1599 -6.1599 -6.1293 -6.1293 -6.1078 -6.1078 -6.0871 -6.0871 -6.0445 -6.0445 -6.0218 -6.0218 -5.9648 -5.9648 -5.9621 -5.9621 -5.8495 -5.8495 -5.7757 -5.7757 -5.7286 -5.7286 -5.7079 -5.7079 0.8824 0.8824 1.4482 1.4482 1.6159 1.6159 1.8046 1.8046 2.0639 2.0639 2.1569 2.1569 2.5712 2.5712 4.0990 4.0990 4.2003 4.2003 4.5422 4.5422 4.7388 4.7388 4.8178 4.8178 4.9860 4.9860 5.0881 5.0881 5.1007 5.1007 5.7672 5.7672 5.8332 5.8332 6.0699 6.0699 6.3427 6.3427 6.4756 6.4756 6.4941 6.4941 6.5774 6.5774 6.7879 6.7879 6.9785 6.9785 7.0489 7.0489 7.1964 7.1964 7.3673 7.3673 7.5628 7.5628 7.5859 7.5859 7.7462 7.7462 7.7876 7.7876 7.8624 7.8624 7.8902 7.8902 7.9320 7.9320 7.9826 7.9826 8.0612 8.0612 8.1576 8.1576 8.1887 8.1887 8.2935 8.2935 8.3152 8.3152 8.7543 8.7543 10.4491 10.4491 11.4448 11.4448 11.8938 11.8938 12.4542 12.4542 13.2059 13.2059 13.4320 13.4320 13.7692 13.7692 13.9695 13.9695 14.2089 14.2089 14.5217 14.5217 14.8323 14.8323 15.0038 15.0038 15.1483 15.1483 15.3665 15.3665 15.9081 15.9081 16.4995 16.4995 17.4031 17.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.9812 0.9137 0.9137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 11652 PWs) bands (ev): -11.9885 -11.9885 -11.9844 -11.9844 -11.9198 -11.9198 -11.9149 -11.9149 -11.8041 -11.8041 -11.7960 -11.7960 -11.7346 -11.7346 -11.7241 -11.7241 -10.9340 -10.9340 -10.9231 -10.9231 -10.8914 -10.8914 -10.8730 -10.8730 -10.8363 -10.8363 -10.8069 -10.8069 -10.7761 -10.7761 -10.7471 -10.7471 -10.5448 -10.5448 -10.5368 -10.5368 -10.5278 -10.5278 -10.5215 -10.5215 -9.0093 -9.0093 -8.9620 -8.9620 -8.8481 -8.8481 -8.8143 -8.8143 -8.6997 -8.6997 -8.6853 -8.6853 -8.6209 -8.6209 -8.5840 -8.5840 -8.5560 -8.5560 -8.5289 -8.5289 -8.4546 -8.4546 -8.4015 -8.4015 -7.7796 -7.7796 -7.7308 -7.7308 -7.5034 -7.5034 -7.4885 -7.4885 -6.9960 -6.9960 -6.9908 -6.9908 -6.6354 -6.6354 -6.6116 -6.6116 -6.1383 -6.1383 -6.1351 -6.1351 -6.1012 -6.1012 -6.0787 -6.0787 -6.0415 -6.0415 -6.0106 -6.0106 -6.0050 -6.0050 -5.9816 -5.9816 -5.8101 -5.8101 -5.8008 -5.8008 -5.7734 -5.7734 -5.7646 -5.7646 1.1177 1.1177 1.1195 1.1195 1.7289 1.7289 1.7424 1.7424 1.9607 1.9607 1.9632 1.9632 3.2145 3.2145 3.2700 3.2700 4.6985 4.6985 4.7160 4.7160 4.9581 4.9581 5.0321 5.0321 5.0723 5.0723 5.0891 5.0891 5.2569 5.2569 5.3428 5.3428 5.7175 5.7175 5.8295 5.8295 5.9901 5.9901 5.9992 5.9992 6.6179 6.6179 6.6674 6.6674 6.9481 6.9481 7.0456 7.0456 7.0895 7.0895 7.1463 7.1463 7.3797 7.3797 7.4113 7.4113 7.6580 7.6580 7.6692 7.6692 7.8393 7.8393 7.8515 7.8515 7.9246 7.9246 7.9379 7.9379 8.1628 8.1628 8.1696 8.1696 8.2404 8.2404 8.2462 8.2462 8.3384 8.3384 8.3410 8.3410 9.6421 9.6421 9.6812 9.6812 11.5490 11.5490 11.6972 11.6972 12.7480 12.7480 12.9055 12.9055 13.3573 13.3573 13.7323 13.7323 14.0363 14.0363 14.2257 14.2257 14.4723 14.4723 14.5774 14.5774 14.8688 14.8688 15.0328 15.0328 15.0651 15.0651 15.4510 15.4510 16.8838 16.8838 16.9426 16.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9994 0.9994 0.6580 0.6580 0.6145 0.6145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3473 ev ! total energy = -1580.66109307 Ry Harris-Foulkes estimate = -1580.66109307 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -508.00017025 Ry hartree contribution = 391.53886292 Ry xc contribution = -411.86196670 Ry ewald contribution = -1052.33675412 Ry smearing contrib. (-TS) = -0.00106492 Ry convergence has been achieved in 15 iterations Writing output data file SnPbO3.save init_run : 5.15s CPU 5.29s WALL ( 1 calls) electrons : 284.31s CPU 286.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.64s CPU 4.69s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 249.08s CPU 250.89s WALL ( 15 calls) sum_band : 32.59s CPU 32.90s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.25s CPU 0.25s WALL ( 16 calls) newd : 2.18s CPU 2.23s WALL ( 16 calls) mix_rho : 0.19s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 403 calls) cegterg : 245.35s CPU 247.07s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.54s WALL ( 195 calls) addusdens : 1.24s CPU 1.25s WALL ( 15 calls) Called by *egterg: h_psi : 132.22s CPU 133.84s WALL ( 854 calls) s_psi : 13.71s CPU 13.68s WALL ( 854 calls) g_psi : 0.14s CPU 0.14s WALL ( 646 calls) cdiaghg : 78.41s CPU 78.55s WALL ( 841 calls) cegterg:over : 10.03s CPU 10.00s WALL ( 646 calls) cegterg:upda : 6.49s CPU 6.45s WALL ( 646 calls) cegterg:last : 2.75s CPU 2.81s WALL ( 195 calls) cdiaghg:chol : 3.52s CPU 3.52s WALL ( 841 calls) cdiaghg:inve : 3.07s CPU 2.99s WALL ( 841 calls) cdiaghg:para : 6.00s CPU 6.10s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 109.35s CPU 110.95s WALL ( 854 calls) h_psi:vnl : 22.63s CPU 22.63s WALL ( 854 calls) add_vuspsi : 11.13s CPU 11.12s WALL ( 854 calls) General routines calbec : 16.00s CPU 16.04s WALL ( 1049 calls) fft : 0.63s CPU 0.67s WALL ( 480 calls) ffts : 0.07s CPU 0.06s WALL ( 124 calls) fftw : 125.58s CPU 127.22s WALL ( 523948 calls) interpolate : 0.21s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 87.83s CPU 88.96s WALL ( 524552 calls) PWSCF : 5m 0.56s CPU 5m 7.32s WALL This run was terminated on: 8:38:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=