Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:11 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 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 59 40 11 2570 1430 207 Max 60 41 12 2577 1459 212 Sum 4267 2905 805 185165 103811 15089 bravais-lattice index = 14 lattice parameter (alat) = 13.8581 a.u. unit-cell volume = 1881.9081 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 55.0000 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)= 13.858125 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Os 16.00 190.23000 Os( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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 =( 0.7500000 ) ( 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: 185165 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 370, 230) NL pseudopotentials 1.24 Mb ( 185, 440) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 797) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.19 Mb ( 370, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 3.09 Mb ( 440, 2, 230) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.99485, renormalised to 192.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 77.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 24.3 secs total energy = -1724.08199452 Ry Harris-Foulkes estimate = -1729.12325624 Ry estimated scf accuracy < 6.37540234 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.3 total cpu time spent up to now is 52.0 secs total energy = -1722.98538631 Ry Harris-Foulkes estimate = -1732.89195039 Ry estimated scf accuracy < 27.45149317 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.2 total cpu time spent up to now is 76.3 secs total energy = -1727.98511528 Ry Harris-Foulkes estimate = -1728.04569738 Ry estimated scf accuracy < 0.22248041 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.2 total cpu time spent up to now is 91.4 secs total energy = -1727.97068829 Ry Harris-Foulkes estimate = -1727.99802395 Ry estimated scf accuracy < 0.06135351 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 3.8 total cpu time spent up to now is 112.9 secs total energy = -1727.98288205 Ry Harris-Foulkes estimate = -1727.99541675 Ry estimated scf accuracy < 0.08722208 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 126.3 secs total energy = -1727.98778893 Ry Harris-Foulkes estimate = -1727.99102799 Ry estimated scf accuracy < 0.02199338 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.3 total cpu time spent up to now is 139.8 secs total energy = -1727.98803078 Ry Harris-Foulkes estimate = -1727.98955189 Ry estimated scf accuracy < 0.00410767 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 160.2 secs total energy = -1727.98841050 Ry Harris-Foulkes estimate = -1727.98852933 Ry estimated scf accuracy < 0.00027558 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.8 total cpu time spent up to now is 184.1 secs total energy = -1727.98851285 Ry Harris-Foulkes estimate = -1727.98852127 Ry estimated scf accuracy < 0.00002022 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.5 total cpu time spent up to now is 201.4 secs total energy = -1727.98851600 Ry Harris-Foulkes estimate = -1727.98851853 Ry estimated scf accuracy < 0.00000713 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 3.7 total cpu time spent up to now is 219.9 secs total energy = -1727.98851732 Ry Harris-Foulkes estimate = -1727.98851752 Ry estimated scf accuracy < 0.00000059 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 3.5 total cpu time spent up to now is 240.4 secs total energy = -1727.98851753 Ry Harris-Foulkes estimate = -1727.98851757 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 2.9 total cpu time spent up to now is 257.2 secs total energy = -1727.98851755 Ry Harris-Foulkes estimate = -1727.98851755 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-12, avg # of iterations = 3.7 total cpu time spent up to now is 278.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -74.8472 -74.8472 -74.8463 -74.8463 -74.8462 -74.8462 -74.8462 -74.8462 -43.2456 -43.2456 -43.2456 -43.2456 -43.2436 -43.2436 -43.2371 -43.2371 -31.1842 -31.1842 -31.1841 -31.1841 -31.1558 -31.1558 -31.1558 -31.1558 -31.0525 -31.0525 -31.0460 -31.0460 -31.0036 -31.0036 -31.0036 -31.0036 -8.1386 -8.1386 -7.4662 -7.4662 -7.4662 -7.4662 -7.4448 -7.4448 -7.1193 -7.1193 -7.1193 -7.1193 -6.5824 -6.5824 -6.5824 -6.5824 -6.3515 -6.3515 -6.3295 -6.3295 -6.3295 -6.3295 -6.3037 -6.3037 -5.9708 -5.9708 -5.9708 -5.9708 -5.9158 -5.9158 -5.8900 -5.8900 -5.8900 -5.8900 -5.8880 -5.8880 -5.7743 -5.7743 -5.7743 -5.7743 -3.4463 -3.4463 -3.4374 -3.4374 -3.4374 -3.4374 -3.4132 -3.4132 -3.3667 -3.3667 -3.3667 -3.3667 -3.3235 -3.3235 -3.3144 -3.3144 -3.2961 -3.2961 -3.2961 -3.2961 -3.2531 -3.2531 -3.2531 -3.2531 2.5369 2.5369 3.5050 3.5050 3.5050 3.5050 3.5260 3.5260 3.7917 3.7917 3.7917 3.7917 3.8857 3.8857 4.0588 4.0588 4.0588 4.0588 4.1086 4.1086 6.3667 6.3667 6.5277 6.5277 6.5310 6.5310 6.8112 6.8112 6.8112 6.8112 6.8200 6.8200 7.0432 7.0432 7.0432 7.0432 7.2939 7.2939 7.2939 7.2939 7.3249 7.3249 7.3249 7.3249 7.3934 7.3934 7.9003 7.9003 7.9003 7.9003 7.9756 7.9756 8.0121 8.0121 8.0121 8.0121 8.0950 8.0950 8.0950 8.0950 8.1035 8.1035 8.2983 8.2983 8.2983 8.2983 8.3499 8.3499 8.3727 8.3727 8.5360 8.5360 8.5360 8.5360 8.7454 8.7454 9.0172 9.0172 9.0172 9.0172 9.8459 9.8459 10.9799 10.9799 10.9799 10.9799 11.0590 11.0590 11.6352 11.6352 11.6352 11.6352 12.2020 12.2020 12.2234 12.2234 12.2234 12.2234 13.1912 13.1912 13.6766 13.6766 13.6766 13.6766 13.7618 13.7618 13.7619 13.7619 14.2558 14.2558 14.5458 14.5458 15.4316 15.4316 15.4316 15.4316 16.0143 16.0143 16.2662 16.2662 16.2662 16.2662 16.3379 16.3379 16.3379 16.3379 16.6190 16.6190 17.2669 17.2669 18.2197 18.2197 18.2197 18.2197 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12963 PWs) bands (ev): -74.8470 -74.8470 -74.8464 -74.8464 -74.8463 -74.8463 -74.8463 -74.8463 -43.2456 -43.2456 -43.2450 -43.2450 -43.2435 -43.2435 -43.2379 -43.2379 -31.1836 -31.1836 -31.1798 -31.1798 -31.1597 -31.1597 -31.1558 -31.1558 -31.0503 -31.0503 -31.0419 -31.0419 -31.0105 -31.0105 -31.0041 -31.0041 -8.0277 -8.0277 -7.4385 -7.4385 -7.3995 -7.3995 -7.3871 -7.3871 -7.0657 -7.0657 -7.0547 -7.0547 -6.6923 -6.6923 -6.6364 -6.6364 -6.5094 -6.5094 -6.4810 -6.4810 -6.4210 -6.4210 -6.3939 -6.3939 -5.9666 -5.9666 -5.9480 -5.9480 -5.9089 -5.9089 -5.8866 -5.8866 -5.8591 -5.8591 -5.8538 -5.8538 -5.7665 -5.7665 -5.7332 -5.7332 -3.4407 -3.4407 -3.4288 -3.4288 -3.4213 -3.4213 -3.4043 -3.4043 -3.3655 -3.3655 -3.3645 -3.3645 -3.3185 -3.3185 -3.3104 -3.3104 -3.3007 -3.3007 -3.2978 -3.2978 -3.2666 -3.2666 -3.2547 -3.2547 2.7326 2.7326 3.3990 3.3990 3.7384 3.7384 3.7451 3.7451 3.8404 3.8404 3.8902 3.8902 4.0605 4.0605 4.3267 4.3267 4.3403 4.3403 4.3417 4.3417 5.5595 5.5595 5.8831 5.8831 5.9557 5.9557 6.4611 6.4611 6.5934 6.5934 6.7213 6.7213 6.7515 6.7515 6.8821 6.8821 6.9765 6.9765 6.9871 6.9871 7.2590 7.2590 7.2782 7.2782 7.3332 7.3332 7.5289 7.5289 7.6017 7.6017 7.6330 7.6330 7.9389 7.9389 7.9630 7.9630 8.0906 8.0906 8.4221 8.4221 8.5126 8.5126 8.5776 8.5776 8.6733 8.6733 8.7223 8.7223 8.7625 8.7625 8.8213 8.8213 8.9293 8.9293 9.0347 9.0347 9.2190 9.2190 9.2503 9.2503 10.3066 10.3066 11.1080 11.1080 11.3565 11.3565 11.4055 11.4055 11.7014 11.7014 11.7607 11.7607 12.0973 12.0973 12.1996 12.1996 12.2449 12.2449 13.0007 13.0007 13.3536 13.3536 13.4039 13.4039 13.6239 13.6239 13.8448 13.8448 14.1598 14.1598 14.6421 14.6421 15.3031 15.3031 15.4409 15.4409 15.6776 15.6776 15.9052 15.9052 16.0979 16.0979 16.4489 16.4489 16.5968 16.5968 16.6743 16.6743 17.1570 17.1570 17.4324 17.4324 17.7636 17.7636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12986 PWs) bands (ev): -74.8469 -74.8469 -74.8465 -74.8465 -74.8463 -74.8463 -74.8463 -74.8463 -43.2456 -43.2456 -43.2444 -43.2444 -43.2430 -43.2430 -43.2390 -43.2390 -31.1832 -31.1832 -31.1701 -31.1701 -31.1688 -31.1688 -31.1558 -31.1558 -31.0495 -31.0495 -31.0278 -31.0278 -31.0261 -31.0261 -31.0047 -31.0047 -7.8848 -7.8848 -7.4209 -7.4209 -7.3263 -7.3263 -7.3122 -7.3122 -6.9094 -6.9094 -6.8992 -6.8992 -6.8686 -6.8686 -6.8148 -6.8148 -6.7199 -6.7199 -6.6251 -6.6251 -6.5020 -6.5020 -6.4607 -6.4607 -5.9640 -5.9640 -5.9248 -5.9248 -5.9123 -5.9123 -5.8862 -5.8862 -5.8363 -5.8363 -5.8235 -5.8235 -5.7593 -5.7593 -5.6989 -5.6989 -3.4395 -3.4395 -3.4184 -3.4184 -3.3987 -3.3987 -3.3774 -3.3774 -3.3765 -3.3765 -3.3693 -3.3693 -3.3128 -3.3128 -3.3100 -3.3100 -3.3070 -3.3070 -3.2993 -3.2993 -3.2822 -3.2822 -3.2535 -3.2535 3.1066 3.1066 3.1460 3.1460 3.8256 3.8256 3.8802 3.8802 4.0416 4.0416 4.1200 4.1200 4.1396 4.1396 4.7601 4.7601 4.9937 4.9937 5.0615 5.0615 5.2837 5.2837 5.2938 5.2938 5.5264 5.5264 5.5787 5.5787 5.6145 5.6145 5.9717 5.9717 6.6351 6.6351 6.9408 6.9408 7.0324 7.0324 7.1249 7.1249 7.1253 7.1253 7.1264 7.1264 7.1386 7.1386 7.1829 7.1829 7.1873 7.1873 7.3450 7.3450 7.8115 7.8115 7.8891 7.8891 8.1809 8.1809 8.5187 8.5187 8.6035 8.6035 8.7747 8.7747 9.0461 9.0461 9.1300 9.1300 9.1486 9.1486 9.1895 9.1895 9.2209 9.2209 9.5250 9.5250 9.5753 9.5753 9.6151 9.6151 10.7829 10.7829 11.1564 11.1564 11.4352 11.4352 11.4661 11.4661 11.5585 11.5585 11.8366 11.8366 12.4982 12.4982 12.5284 12.5284 12.5794 12.5794 12.6117 12.6117 12.8177 12.8177 13.0391 13.0391 13.4399 13.4399 13.4724 13.4724 13.9764 13.9764 14.6757 14.6757 14.9688 14.9688 15.3465 15.3465 15.6844 15.6844 15.8954 15.8954 16.3458 16.3458 16.7449 16.7449 16.7743 16.7743 16.8094 16.8094 16.9347 16.9347 16.9388 16.9388 17.3401 17.3401 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12963 PWs) bands (ev): -74.8470 -74.8470 -74.8464 -74.8464 -74.8463 -74.8463 -74.8463 -74.8463 -43.2456 -43.2456 -43.2450 -43.2450 -43.2435 -43.2435 -43.2379 -43.2379 -31.1837 -31.1837 -31.1798 -31.1798 -31.1597 -31.1597 -31.1558 -31.1558 -31.0503 -31.0503 -31.0419 -31.0419 -31.0105 -31.0105 -31.0041 -31.0041 -8.0277 -8.0277 -7.4385 -7.4385 -7.3994 -7.3994 -7.3871 -7.3871 -7.0657 -7.0657 -7.0547 -7.0547 -6.6923 -6.6923 -6.6364 -6.6364 -6.5094 -6.5094 -6.4811 -6.4811 -6.4210 -6.4210 -6.3939 -6.3939 -5.9666 -5.9666 -5.9480 -5.9480 -5.9089 -5.9089 -5.8866 -5.8866 -5.8591 -5.8591 -5.8538 -5.8538 -5.7665 -5.7665 -5.7333 -5.7333 -3.4407 -3.4407 -3.4288 -3.4288 -3.4212 -3.4212 -3.4043 -3.4043 -3.3655 -3.3655 -3.3645 -3.3645 -3.3185 -3.3185 -3.3104 -3.3104 -3.3007 -3.3007 -3.2978 -3.2978 -3.2666 -3.2666 -3.2547 -3.2547 2.7326 2.7326 3.3990 3.3990 3.7384 3.7384 3.7451 3.7451 3.8404 3.8404 3.8902 3.8902 4.0605 4.0605 4.3267 4.3267 4.3403 4.3403 4.3417 4.3417 5.5595 5.5595 5.8831 5.8831 5.9557 5.9557 6.4611 6.4611 6.5934 6.5934 6.7213 6.7213 6.7515 6.7515 6.8821 6.8821 6.9765 6.9765 6.9871 6.9871 7.2590 7.2590 7.2782 7.2782 7.3332 7.3332 7.5289 7.5289 7.6017 7.6017 7.6330 7.6330 7.9389 7.9389 7.9630 7.9630 8.0906 8.0906 8.4221 8.4221 8.5126 8.5126 8.5776 8.5776 8.6733 8.6733 8.7223 8.7223 8.7625 8.7625 8.8213 8.8213 8.9293 8.9293 9.0347 9.0347 9.2190 9.2190 9.2503 9.2503 10.3066 10.3066 11.1080 11.1080 11.3565 11.3565 11.4055 11.4055 11.7014 11.7014 11.7607 11.7607 12.0973 12.0973 12.1996 12.1996 12.2450 12.2450 13.0007 13.0007 13.3536 13.3536 13.4039 13.4039 13.6239 13.6239 13.8448 13.8448 14.1598 14.1598 14.6421 14.6421 15.3031 15.3031 15.4409 15.4409 15.6776 15.6776 15.9052 15.9052 16.0979 16.0979 16.4489 16.4489 16.5968 16.5968 16.6743 16.6743 17.1570 17.1570 17.4324 17.4324 17.7636 17.7636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12967 PWs) bands (ev): -74.8470 -74.8470 -74.8464 -74.8464 -74.8463 -74.8463 -74.8462 -74.8462 -43.2455 -43.2455 -43.2450 -43.2450 -43.2433 -43.2433 -43.2382 -43.2382 -31.1810 -31.1810 -31.1810 -31.1810 -31.1583 -31.1583 -31.1582 -31.1582 -31.0478 -31.0478 -31.0427 -31.0427 -31.0086 -31.0086 -31.0081 -31.0081 -7.9817 -7.9817 -7.4579 -7.4579 -7.3649 -7.3649 -7.3472 -7.3472 -7.0512 -7.0512 -7.0387 -7.0387 -6.7058 -6.7058 -6.6728 -6.6728 -6.5306 -6.5306 -6.5053 -6.5053 -6.4751 -6.4751 -6.4545 -6.4545 -5.9555 -5.9555 -5.9552 -5.9552 -5.9046 -5.9046 -5.8828 -5.8828 -5.8578 -5.8578 -5.8537 -5.8537 -5.7393 -5.7393 -5.7356 -5.7356 -3.4363 -3.4363 -3.4283 -3.4283 -3.4145 -3.4145 -3.4043 -3.4043 -3.3686 -3.3686 -3.3566 -3.3566 -3.3168 -3.3168 -3.3089 -3.3089 -3.3044 -3.3044 -3.2997 -3.2997 -3.2689 -3.2689 -3.2571 -3.2571 2.8035 2.8035 3.4878 3.4878 3.7431 3.7431 3.7473 3.7473 3.8981 3.8981 3.9220 3.9220 4.3092 4.3092 4.3335 4.3335 4.3502 4.3502 4.3738 4.3738 5.5250 5.5250 5.8499 5.8499 5.8636 5.8636 6.0945 6.0945 6.2108 6.2108 6.6319 6.6319 6.6968 6.6968 6.8875 6.8875 6.9222 6.9222 6.9824 6.9824 7.0106 7.0106 7.2492 7.2492 7.4004 7.4004 7.5251 7.5251 7.5415 7.5415 7.5632 7.5632 7.9684 7.9684 7.9925 7.9925 8.1121 8.1121 8.5437 8.5437 8.5554 8.5554 8.6826 8.6826 8.7621 8.7621 8.7731 8.7731 8.8599 8.8599 8.9015 8.9015 8.9790 8.9790 9.1904 9.1904 9.2717 9.2717 9.2725 9.2725 10.5160 10.5160 11.3269 11.3269 11.3762 11.3762 11.4690 11.4690 11.6648 11.6648 11.8453 11.8453 11.9354 11.9354 12.1666 12.1666 12.3759 12.3759 12.9550 12.9550 13.2409 13.2409 13.4165 13.4165 13.5667 13.5667 13.6291 13.6291 14.1949 14.1949 14.7890 14.7890 15.1924 15.1924 15.3864 15.3864 15.6454 15.6454 15.7379 15.7379 16.3209 16.3209 16.3539 16.3539 16.5912 16.5912 16.7604 16.7604 17.0849 17.0849 17.1509 17.1509 17.7775 17.7775 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2067 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12958 PWs) bands (ev): -74.8468 -74.8468 -74.8466 -74.8466 -74.8462 -74.8462 -74.8462 -74.8462 -43.2454 -43.2454 -43.2446 -43.2446 -43.2424 -43.2424 -43.2396 -43.2396 -31.1810 -31.1810 -31.1732 -31.1732 -31.1658 -31.1658 -31.1576 -31.1576 -31.0466 -31.0466 -31.0330 -31.0330 -31.0209 -31.0209 -31.0080 -31.0080 -7.8016 -7.8016 -7.4897 -7.4897 -7.2689 -7.2689 -7.2547 -7.2547 -6.9474 -6.9474 -6.9054 -6.9054 -6.8458 -6.8458 -6.7978 -6.7978 -6.7164 -6.7164 -6.6566 -6.6566 -6.5822 -6.5822 -6.5432 -6.5432 -5.9570 -5.9570 -5.9326 -5.9326 -5.9098 -5.9098 -5.8781 -5.8781 -5.8603 -5.8603 -5.7996 -5.7996 -5.7445 -5.7445 -5.6971 -5.6971 -3.4307 -3.4307 -3.4164 -3.4164 -3.4044 -3.4044 -3.3836 -3.3836 -3.3693 -3.3693 -3.3505 -3.3505 -3.3214 -3.3214 -3.3161 -3.3161 -3.3063 -3.3063 -3.2965 -3.2965 -3.2788 -3.2788 -3.2610 -3.2610 3.1231 3.1231 3.3282 3.3282 3.8928 3.8928 3.9892 3.9892 4.0644 4.0644 4.2769 4.2769 4.3209 4.3209 4.3995 4.3995 4.9134 4.9134 5.0707 5.0707 5.2523 5.2523 5.3129 5.3129 5.6502 5.6502 5.7942 5.7942 5.8886 5.8886 5.9275 5.9275 6.0847 6.0847 6.1889 6.1889 6.3779 6.3779 6.7187 6.7187 6.8541 6.8541 7.0982 7.0982 7.2163 7.2163 7.3106 7.3106 7.3745 7.3745 7.8752 7.8752 8.2354 8.2354 8.3307 8.3307 8.4030 8.4030 8.5781 8.5781 8.7424 8.7424 8.7691 8.7691 8.7832 8.7832 8.9121 8.9121 9.1146 9.1146 9.1817 9.1817 9.3619 9.3619 9.3896 9.3896 9.5217 9.5217 9.5447 9.5447 11.1388 11.1388 11.3772 11.3772 11.5736 11.5736 11.7051 11.7051 11.7758 11.7758 12.0031 12.0031 12.1214 12.1214 12.2833 12.2833 12.5014 12.5014 12.7398 12.7398 12.8075 12.8075 12.9383 12.9383 13.2042 13.2042 13.5394 13.5394 14.0884 14.0884 14.4916 14.4916 14.9978 14.9978 15.3490 15.3490 15.6255 15.6255 15.9548 15.9548 16.1881 16.1881 16.4140 16.4140 16.6685 16.6685 16.8587 16.8587 17.0067 17.0067 17.2287 17.2287 17.3515 17.3515 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12956 PWs) bands (ev): -74.8469 -74.8469 -74.8465 -74.8465 -74.8463 -74.8463 -74.8463 -74.8463 -43.2455 -43.2455 -43.2446 -43.2446 -43.2429 -43.2429 -43.2390 -43.2390 -31.1820 -31.1820 -31.1747 -31.1747 -31.1644 -31.1644 -31.1567 -31.1567 -31.0481 -31.0481 -31.0349 -31.0349 -31.0186 -31.0186 -31.0064 -31.0064 -7.8758 -7.8758 -7.4547 -7.4547 -7.3077 -7.3077 -7.3021 -7.3021 -6.9943 -6.9943 -6.9485 -6.9485 -6.8174 -6.8174 -6.7209 -6.7209 -6.6720 -6.6720 -6.6053 -6.6053 -6.5430 -6.5430 -6.4969 -6.4969 -5.9598 -5.9598 -5.9329 -5.9329 -5.9124 -5.9124 -5.8775 -5.8775 -5.8676 -5.8676 -5.7944 -5.7944 -5.7603 -5.7603 -5.7059 -5.7059 -3.4314 -3.4314 -3.4233 -3.4233 -3.4049 -3.4049 -3.3921 -3.3921 -3.3677 -3.3677 -3.3572 -3.3572 -3.3208 -3.3208 -3.3069 -3.3069 -3.3050 -3.3050 -3.2982 -3.2982 -3.2774 -3.2774 -3.2596 -3.2596 2.9927 2.9927 3.3595 3.3595 3.8625 3.8625 3.9118 3.9118 4.0144 4.0144 4.2568 4.2568 4.2967 4.2967 4.3379 4.3379 4.4264 4.4264 4.9745 4.9745 5.3086 5.3086 5.6805 5.6805 5.7698 5.7698 5.9046 5.9046 6.0085 6.0085 6.0903 6.0903 6.1719 6.1719 6.2611 6.2611 6.5849 6.5849 6.8226 6.8226 6.9685 6.9685 7.0767 7.0767 7.2412 7.2412 7.3124 7.3124 7.6337 7.6337 7.8820 7.8820 8.2822 8.2822 8.3928 8.3928 8.4571 8.4571 8.5705 8.5705 8.5826 8.5826 8.6555 8.6555 8.8069 8.8069 8.8214 8.8214 8.8498 8.8498 8.9257 8.9257 9.1279 9.1279 9.3601 9.3601 9.4141 9.4141 9.5573 9.5573 10.9025 10.9025 11.3793 11.3793 11.5604 11.5604 11.6087 11.6087 11.8017 11.8017 12.0326 12.0326 12.1021 12.1021 12.1553 12.1553 12.4044 12.4044 12.6418 12.6418 12.9471 12.9471 13.2278 13.2278 13.3433 13.3433 13.7482 13.7482 14.0476 14.0476 14.5825 14.5825 14.8742 14.8742 15.4535 15.4535 15.6889 15.6889 15.9305 15.9305 16.1834 16.1834 16.3770 16.3770 16.5750 16.5750 16.7737 16.7737 17.1519 17.1519 17.2292 17.2292 17.4580 17.4580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0313 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12986 PWs) bands (ev): -74.8469 -74.8469 -74.8465 -74.8465 -74.8463 -74.8463 -74.8463 -74.8463 -43.2456 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7.1253 7.1253 7.1264 7.1264 7.1386 7.1386 7.1829 7.1829 7.1873 7.1873 7.3450 7.3450 7.8115 7.8115 7.8891 7.8891 8.1809 8.1809 8.5188 8.5188 8.6035 8.6035 8.7747 8.7747 9.0461 9.0461 9.1300 9.1300 9.1485 9.1485 9.1895 9.1895 9.2209 9.2209 9.5250 9.5250 9.5753 9.5753 9.6151 9.6151 10.7829 10.7829 11.1564 11.1564 11.4352 11.4352 11.4661 11.4661 11.5585 11.5585 11.8366 11.8366 12.4982 12.4982 12.5284 12.5284 12.5794 12.5794 12.6117 12.6117 12.8177 12.8177 13.0392 13.0392 13.4399 13.4399 13.4724 13.4724 13.9764 13.9764 14.6757 14.6757 14.9688 14.9688 15.3465 15.3465 15.6844 15.6844 15.8954 15.8954 16.3458 16.3458 16.7449 16.7449 16.7743 16.7743 16.8094 16.8094 16.9347 16.9347 16.9389 16.9389 17.3401 17.3401 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12958 PWs) bands (ev): -74.8468 -74.8468 -74.8465 -74.8465 -74.8463 -74.8463 -74.8462 -74.8462 -43.2454 -43.2454 -43.2446 -43.2446 -43.2424 -43.2424 -43.2396 -43.2396 -31.1810 -31.1810 -31.1732 -31.1732 -31.1658 -31.1658 -31.1576 -31.1576 -31.0466 -31.0466 -31.0330 -31.0330 -31.0209 -31.0209 -31.0080 -31.0080 -7.8016 -7.8016 -7.4897 -7.4897 -7.2689 -7.2689 -7.2547 -7.2547 -6.9474 -6.9474 -6.9055 -6.9055 -6.8458 -6.8458 -6.7979 -6.7979 -6.7164 -6.7164 -6.6566 -6.6566 -6.5821 -6.5821 -6.5432 -6.5432 -5.9570 -5.9570 -5.9326 -5.9326 -5.9098 -5.9098 -5.8781 -5.8781 -5.8603 -5.8603 -5.7996 -5.7996 -5.7445 -5.7445 -5.6971 -5.6971 -3.4307 -3.4307 -3.4164 -3.4164 -3.4044 -3.4044 -3.3836 -3.3836 -3.3693 -3.3693 -3.3505 -3.3505 -3.3214 -3.3214 -3.3161 -3.3161 -3.3063 -3.3063 -3.2965 -3.2965 -3.2788 -3.2788 -3.2610 -3.2610 3.1231 3.1231 3.3282 3.3282 3.8928 3.8928 3.9892 3.9892 4.0644 4.0644 4.2769 4.2769 4.3209 4.3209 4.3996 4.3996 4.9134 4.9134 5.0707 5.0707 5.2523 5.2523 5.3128 5.3128 5.6502 5.6502 5.7942 5.7942 5.8885 5.8885 5.9275 5.9275 6.0847 6.0847 6.1889 6.1889 6.3780 6.3780 6.7187 6.7187 6.8541 6.8541 7.0982 7.0982 7.2163 7.2163 7.3106 7.3106 7.3745 7.3745 7.8752 7.8752 8.2354 8.2354 8.3307 8.3307 8.4030 8.4030 8.5781 8.5781 8.7424 8.7424 8.7691 8.7691 8.7833 8.7833 8.9121 8.9121 9.1146 9.1146 9.1817 9.1817 9.3619 9.3619 9.3896 9.3896 9.5217 9.5217 9.5447 9.5447 11.1388 11.1388 11.3772 11.3772 11.5736 11.5736 11.7051 11.7051 11.7758 11.7758 12.0031 12.0031 12.1214 12.1214 12.2833 12.2833 12.5014 12.5014 12.7398 12.7398 12.8075 12.8075 12.9383 12.9383 13.2042 13.2042 13.5394 13.5394 14.0884 14.0884 14.4917 14.4917 14.9978 14.9978 15.3490 15.3490 15.6255 15.6255 15.9548 15.9548 16.1881 16.1881 16.4140 16.4140 16.6685 16.6685 16.8587 16.8587 17.0067 17.0067 17.2287 17.2287 17.3515 17.3515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12976 PWs) bands (ev): -74.8467 -74.8467 -74.8467 -74.8467 -74.8463 -74.8463 -74.8463 -74.8463 -43.2451 -43.2451 -43.2450 -43.2450 -43.2410 -43.2410 -43.2410 -43.2410 -31.1768 -31.1768 -31.1768 -31.1768 -31.1618 -31.1618 -31.1618 -31.1618 -31.0398 -31.0398 -31.0398 -31.0398 -31.0147 -31.0147 -31.0147 -31.0147 -7.6318 -7.6318 -7.6318 -7.6318 -7.1942 -7.1942 -7.1942 -7.1942 -6.8891 -6.8891 -6.8891 -6.8891 -6.8602 -6.8602 -6.8602 -6.8602 -6.7503 -6.7503 -6.7503 -6.7503 -6.6139 -6.6139 -6.6138 -6.6138 -5.9462 -5.9462 -5.9462 -5.9462 -5.8883 -5.8883 -5.8883 -5.8883 -5.8384 -5.8384 -5.8384 -5.8384 -5.7019 -5.7019 -5.7019 -5.7019 -3.4241 -3.4241 -3.4241 -3.4241 -3.3868 -3.3868 -3.3868 -3.3868 -3.3505 -3.3505 -3.3505 -3.3505 -3.3294 -3.3294 -3.3294 -3.3294 -3.3041 -3.3041 -3.3041 -3.3041 -3.2681 -3.2681 -3.2681 -3.2681 3.3175 3.3175 3.3176 3.3176 3.8779 3.8779 3.8780 3.8780 4.1484 4.1484 4.1484 4.1484 4.9649 4.9649 4.9649 4.9649 5.0324 5.0324 5.0324 5.0324 5.2187 5.2187 5.2187 5.2187 5.2981 5.2981 5.2981 5.2981 5.6776 5.6776 5.6776 5.6776 5.9269 5.9269 5.9269 5.9269 6.7318 6.7318 6.7318 6.7318 7.0870 7.0870 7.0870 7.0870 7.1773 7.1773 7.1773 7.1773 7.5092 7.5092 7.5092 7.5092 7.6161 7.6161 7.6162 7.6162 8.5541 8.5541 8.5541 8.5541 9.0377 9.0377 9.0377 9.0377 9.3031 9.3031 9.3031 9.3031 9.3490 9.3490 9.3491 9.3491 9.3836 9.3836 9.3837 9.3837 9.6022 9.6022 9.6022 9.6022 11.3144 11.3144 11.3144 11.3144 11.6035 11.6035 11.6035 11.6035 11.9430 11.9430 11.9430 11.9430 12.2003 12.2003 12.2003 12.2003 12.6962 12.6962 12.6962 12.6962 12.7629 12.7629 12.7629 12.7629 13.1417 13.1417 13.1417 13.1417 14.2620 14.2620 14.2620 14.2620 15.1546 15.1546 15.1546 15.1546 15.8417 15.8417 15.8417 15.8417 16.3739 16.3739 16.3739 16.3739 16.5704 16.5704 16.5704 16.5704 17.1344 17.1344 17.1344 17.1344 17.4904 17.4904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12958 PWs) bands (ev): -74.8468 -74.8468 -74.8465 -74.8465 -74.8463 -74.8463 -74.8462 -74.8462 -43.2454 -43.2454 -43.2446 -43.2446 -43.2424 -43.2424 -43.2396 -43.2396 -31.1810 -31.1810 -31.1732 -31.1732 -31.1658 -31.1658 -31.1576 -31.1576 -31.0466 -31.0466 -31.0330 -31.0330 -31.0209 -31.0209 -31.0080 -31.0080 -7.8016 -7.8016 -7.4897 -7.4897 -7.2689 -7.2689 -7.2547 -7.2547 -6.9474 -6.9474 -6.9055 -6.9055 -6.8458 -6.8458 -6.7979 -6.7979 -6.7164 -6.7164 -6.6566 -6.6566 -6.5821 -6.5821 -6.5431 -6.5431 -5.9570 -5.9570 -5.9326 -5.9326 -5.9098 -5.9098 -5.8781 -5.8781 -5.8603 -5.8603 -5.7996 -5.7996 -5.7445 -5.7445 -5.6971 -5.6971 -3.4307 -3.4307 -3.4164 -3.4164 -3.4044 -3.4044 -3.3836 -3.3836 -3.3693 -3.3693 -3.3505 -3.3505 -3.3214 -3.3214 -3.3161 -3.3161 -3.3063 -3.3063 -3.2965 -3.2965 -3.2788 -3.2788 -3.2610 -3.2610 3.1231 3.1231 3.3282 3.3282 3.8928 3.8928 3.9892 3.9892 4.0644 4.0644 4.2769 4.2769 4.3209 4.3209 4.3995 4.3995 4.9134 4.9134 5.0707 5.0707 5.2523 5.2523 5.3129 5.3129 5.6502 5.6502 5.7942 5.7942 5.8885 5.8885 5.9275 5.9275 6.0847 6.0847 6.1889 6.1889 6.3780 6.3780 6.7187 6.7187 6.8541 6.8541 7.0982 7.0982 7.2163 7.2163 7.3106 7.3106 7.3745 7.3745 7.8752 7.8752 8.2354 8.2354 8.3307 8.3307 8.4030 8.4030 8.5781 8.5781 8.7424 8.7424 8.7691 8.7691 8.7832 8.7832 8.9121 8.9121 9.1147 9.1147 9.1817 9.1817 9.3620 9.3620 9.3896 9.3896 9.5217 9.5217 9.5447 9.5447 11.1388 11.1388 11.3772 11.3772 11.5736 11.5736 11.7051 11.7051 11.7758 11.7758 12.0031 12.0031 12.1214 12.1214 12.2833 12.2833 12.5014 12.5014 12.7398 12.7398 12.8075 12.8075 12.9383 12.9383 13.2042 13.2042 13.5394 13.5394 14.0884 14.0884 14.4917 14.4917 14.9978 14.9978 15.3490 15.3490 15.6255 15.6255 15.9548 15.9548 16.1881 16.1881 16.4140 16.4140 16.6685 16.6685 16.8587 16.8587 17.0067 17.0067 17.2287 17.2287 17.3515 17.3515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12956 PWs) bands (ev): -74.8469 -74.8469 -74.8465 -74.8465 -74.8463 -74.8463 -74.8462 -74.8462 -43.2455 -43.2455 -43.2446 -43.2446 -43.2429 -43.2429 -43.2390 -43.2390 -31.1820 -31.1820 -31.1747 -31.1747 -31.1644 -31.1644 -31.1567 -31.1567 -31.0481 -31.0481 -31.0349 -31.0349 -31.0186 -31.0186 -31.0064 -31.0064 -7.8758 -7.8758 -7.4547 -7.4547 -7.3077 -7.3077 -7.3021 -7.3021 -6.9943 -6.9943 -6.9486 -6.9486 -6.8174 -6.8174 -6.7209 -6.7209 -6.6720 -6.6720 -6.6053 -6.6053 -6.5430 -6.5430 -6.4968 -6.4968 -5.9598 -5.9598 -5.9329 -5.9329 -5.9124 -5.9124 -5.8775 -5.8775 -5.8676 -5.8676 -5.7944 -5.7944 -5.7603 -5.7603 -5.7059 -5.7059 -3.4314 -3.4314 -3.4233 -3.4233 -3.4049 -3.4049 -3.3921 -3.3921 -3.3677 -3.3677 -3.3572 -3.3572 -3.3208 -3.3208 -3.3069 -3.3069 -3.3050 -3.3050 -3.2982 -3.2982 -3.2774 -3.2774 -3.2596 -3.2596 2.9927 2.9927 3.3595 3.3595 3.8625 3.8625 3.9118 3.9118 4.0144 4.0144 4.2568 4.2568 4.2967 4.2967 4.3379 4.3379 4.4264 4.4264 4.9745 4.9745 5.3086 5.3086 5.6805 5.6805 5.7698 5.7698 5.9046 5.9046 6.0085 6.0085 6.0903 6.0903 6.1719 6.1719 6.2611 6.2611 6.5849 6.5849 6.8226 6.8226 6.9685 6.9685 7.0767 7.0767 7.2412 7.2412 7.3124 7.3124 7.6337 7.6337 7.8820 7.8820 8.2822 8.2822 8.3928 8.3928 8.4571 8.4571 8.5705 8.5705 8.5826 8.5826 8.6555 8.6555 8.8069 8.8069 8.8215 8.8215 8.8498 8.8498 8.9257 8.9257 9.1279 9.1279 9.3601 9.3601 9.4141 9.4141 9.5572 9.5572 10.9025 10.9025 11.3793 11.3793 11.5604 11.5604 11.6087 11.6087 11.8017 11.8017 12.0326 12.0326 12.1021 12.1021 12.1553 12.1553 12.4044 12.4044 12.6418 12.6418 12.9471 12.9471 13.2278 13.2278 13.3433 13.3433 13.7482 13.7482 14.0476 14.0476 14.5825 14.5825 14.8742 14.8742 15.4535 15.4535 15.6889 15.6889 15.9305 15.9305 16.1834 16.1834 16.3770 16.3770 16.5750 16.5750 16.7738 16.7738 17.1519 17.1519 17.2292 17.2292 17.4580 17.4580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12904 PWs) bands (ev): -74.8467 -74.8467 -74.8467 -74.8467 -74.8463 -74.8463 -74.8462 -74.8462 -43.2453 -43.2453 -43.2446 -43.2446 -43.2414 -43.2414 -43.2406 -43.2406 -31.1797 -31.1797 -31.1695 -31.1695 -31.1695 -31.1695 -31.1584 -31.1584 -31.0451 -31.0451 -31.0286 -31.0286 -31.0253 -31.0253 -31.0098 -31.0098 -7.6452 -7.6452 -7.6059 -7.6059 -7.2205 -7.2205 -7.2052 -7.2052 -6.9166 -6.9166 -6.8753 -6.8753 -6.8626 -6.8626 -6.8355 -6.8355 -6.7462 -6.7462 -6.6712 -6.6712 -6.6556 -6.6556 -6.6371 -6.6371 -5.9543 -5.9543 -5.9253 -5.9253 -5.9180 -5.9180 -5.8764 -5.8764 -5.8604 -5.8604 -5.7664 -5.7664 -5.7618 -5.7618 -5.6877 -5.6877 -3.4250 -3.4250 -3.4106 -3.4106 -3.4007 -3.4007 -3.3956 -3.3956 -3.3435 -3.3435 -3.3431 -3.3431 -3.3391 -3.3391 -3.3230 -3.3230 -3.3106 -3.3106 -3.2838 -3.2838 -3.2834 -3.2834 -3.2666 -3.2666 3.2911 3.2911 3.2942 3.2942 4.0007 4.0007 4.0572 4.0572 4.2408 4.2408 4.2887 4.2887 4.3818 4.3818 4.3946 4.3946 5.0607 5.0607 5.1179 5.1179 5.1733 5.1733 5.1762 5.1762 5.7661 5.7661 5.7776 5.7776 5.8045 5.8045 5.9667 5.9667 6.0506 6.0506 6.1054 6.1054 6.1631 6.1631 6.1752 6.1752 6.4729 6.4729 6.7059 6.7059 7.0768 7.0768 7.0987 7.0987 8.1604 8.1604 8.2082 8.2082 8.3335 8.3335 8.4363 8.4363 8.5488 8.5488 8.5603 8.5603 8.6620 8.6620 8.7096 8.7096 8.8221 8.8221 8.8508 8.8508 9.2075 9.2075 9.2573 9.2573 9.3395 9.3395 9.3534 9.3534 9.5140 9.5140 9.5253 9.5253 11.4869 11.4869 11.5839 11.5839 11.6919 11.6919 11.7161 11.7161 12.0056 12.0056 12.0475 12.0475 12.2990 12.2990 12.3614 12.3614 12.3895 12.3895 12.3917 12.3917 12.6829 12.6829 12.8231 12.8231 13.1682 13.1682 13.2782 13.2782 14.0897 14.0897 14.3282 14.3282 15.1649 15.1649 15.4037 15.4037 15.5823 15.5823 15.7291 15.7291 16.2418 16.2418 16.4655 16.4655 16.5958 16.5958 16.6673 16.6673 17.1814 17.1814 17.3006 17.3006 17.5038 17.5038 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 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.4313 0.4313 0.0876 0.0876 0.0756 0.0756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.3576 ev ! total energy = -1727.98851755 Ry Harris-Foulkes estimate = -1727.98851755 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -588.74286017 Ry hartree contribution = 411.13501391 Ry xc contribution = -370.93940015 Ry ewald contribution = -1179.44085469 Ry smearing contrib. (-TS) = -0.00041646 Ry convergence has been achieved in 14 iterations Writing output data file OsPbO3.save init_run : 5.63s CPU 5.85s WALL ( 1 calls) electrons : 267.17s CPU 269.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.27s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 234.04s CPU 235.65s WALL ( 14 calls) sum_band : 30.84s CPU 31.18s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.17s CPU 0.16s WALL ( 15 calls) newd : 1.92s CPU 1.99s WALL ( 15 calls) mix_rho : 0.13s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 377 calls) cegterg : 230.09s CPU 231.62s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.44s CPU 2.41s WALL ( 182 calls) addusdens : 1.04s CPU 1.05s WALL ( 14 calls) Called by *egterg: h_psi : 127.72s CPU 129.22s WALL ( 789 calls) s_psi : 13.65s CPU 13.61s WALL ( 789 calls) g_psi : 0.12s CPU 0.15s WALL ( 594 calls) cdiaghg : 67.24s CPU 67.43s WALL ( 776 calls) cegterg:over : 10.18s CPU 10.15s WALL ( 594 calls) cegterg:upda : 6.86s CPU 6.83s WALL ( 594 calls) cegterg:last : 2.97s CPU 2.99s WALL ( 182 calls) cdiaghg:chol : 3.04s CPU 3.10s WALL ( 776 calls) cdiaghg:inve : 2.50s CPU 2.59s WALL ( 776 calls) cdiaghg:para : 5.31s CPU 5.29s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 104.98s CPU 106.41s WALL ( 789 calls) h_psi:vnl : 22.50s CPU 22.51s WALL ( 789 calls) add_vuspsi : 11.19s CPU 11.23s WALL ( 789 calls) General routines calbec : 15.80s CPU 15.80s WALL ( 971 calls) fft : 0.49s CPU 0.51s WALL ( 449 calls) ffts : 0.07s CPU 0.06s WALL ( 116 calls) fftw : 120.68s CPU 122.32s WALL ( 503788 calls) interpolate : 0.21s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 79.94s CPU 81.21s WALL ( 504353 calls) PWSCF : 4m44.54s CPU 4m50.08s WALL This run was terminated on: 8:38: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=