Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:51:47 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 28 7 1865 811 118 Max 49 29 8 1869 833 126 Sum 3463 2017 559 134435 59247 8801 bravais-lattice index = 14 lattice parameter (alat) = 12.4457 a.u. unit-cell volume = 1363.1549 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 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)= 12.445721 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 134435 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 59247 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 212, 154) NL pseudopotentials 0.57 Mb ( 106, 350) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1866) G-vector shells 0.01 Mb ( 671) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 212, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.64 Mb ( 350, 2, 154) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.99758, renormalised to 128.00000 Starting wfc are 190 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 18.5 secs total energy = -1126.76593991 Ry Harris-Foulkes estimate = -1131.04383871 Ry estimated scf accuracy < 5.26677460 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 35.6 secs total energy = -1126.93045511 Ry Harris-Foulkes estimate = -1135.64333852 Ry estimated scf accuracy < 23.75630682 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.3 total cpu time spent up to now is 51.6 secs total energy = -1130.21578697 Ry Harris-Foulkes estimate = -1130.26670915 Ry estimated scf accuracy < 0.11795698 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 4.0 total cpu time spent up to now is 66.3 secs total energy = -1130.22789363 Ry Harris-Foulkes estimate = -1130.24543145 Ry estimated scf accuracy < 0.04185327 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 3.4 total cpu time spent up to now is 78.8 secs total energy = -1130.22228857 Ry Harris-Foulkes estimate = -1130.24351035 Ry estimated scf accuracy < 0.07711250 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 2.1 total cpu time spent up to now is 89.4 secs total energy = -1130.21861149 Ry Harris-Foulkes estimate = -1130.26129226 Ry estimated scf accuracy < 0.40794487 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 1.9 total cpu time spent up to now is 99.0 secs total energy = -1130.23844691 Ry Harris-Foulkes estimate = -1130.23852013 Ry estimated scf accuracy < 0.00052156 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 4.4 total cpu time spent up to now is 116.8 secs total energy = -1130.23867197 Ry Harris-Foulkes estimate = -1130.23871701 Ry estimated scf accuracy < 0.00012468 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 1.8 total cpu time spent up to now is 126.0 secs total energy = -1130.23869056 Ry Harris-Foulkes estimate = -1130.23869439 Ry estimated scf accuracy < 0.00001519 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 139.2 secs total energy = -1130.23869542 Ry Harris-Foulkes estimate = -1130.23869632 Ry estimated scf accuracy < 0.00000407 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 1.2 total cpu time spent up to now is 148.0 secs total energy = -1130.23869582 Ry Harris-Foulkes estimate = -1130.23869585 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 164.9 secs total energy = -1130.23869594 Ry Harris-Foulkes estimate = -1130.23869596 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -1130.23869593 Ry Harris-Foulkes estimate = -1130.23869594 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 188.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -12.4911 -12.4911 -11.6919 -11.6919 -11.6918 -11.6918 -11.4218 -11.4218 -11.2314 -11.2314 -11.2078 -11.2078 -11.2078 -11.2078 -11.0391 -11.0391 -10.1199 -10.1199 -10.1199 -10.1199 -7.8858 -7.8858 -7.8858 -7.8858 -7.7176 -7.7176 -1.8803 -1.8803 0.5751 0.5751 0.5751 0.5751 0.9506 0.9506 0.9506 0.9506 0.9780 0.9780 1.4824 1.4824 1.5877 1.5877 1.5877 1.5877 1.6186 1.6186 1.6724 1.6724 1.6724 1.6724 2.8750 2.8750 2.8789 2.8789 2.8789 2.8789 3.3100 3.3100 3.3100 3.3100 3.3201 3.3201 3.4012 3.4012 3.9664 3.9664 3.9664 3.9664 4.0469 4.0469 4.1879 4.1879 4.3133 4.3133 4.3316 4.3316 4.3441 4.3441 4.3441 4.3441 4.4056 4.4056 4.4056 4.4056 4.5040 4.5040 4.5040 4.5040 4.5756 4.5756 4.5756 4.5756 4.5970 4.5970 4.6482 4.6482 4.6482 4.6482 4.8008 4.8008 4.8780 4.8780 4.8971 4.8971 4.8971 4.8971 5.0702 5.0702 5.1022 5.1022 5.1022 5.1022 5.5273 5.5273 5.5274 5.5274 5.7238 5.7238 5.7238 5.7238 5.7785 5.7785 6.9243 6.9243 6.9243 6.9243 7.0343 7.0343 7.4390 7.4390 8.3333 8.3333 8.3333 8.3333 8.3845 8.3845 9.2645 9.2645 11.3046 11.3046 11.3439 11.3439 11.3439 11.3439 12.5926 12.5926 14.0383 14.0383 14.0383 14.2779 14.2781 14.2846 14.2849 14.2849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7450 PWs) bands (ev): -12.4140 -12.4140 -11.7299 -11.7299 -11.6703 -11.6703 -11.4547 -11.4547 -11.3161 -11.3161 -11.2432 -11.2432 -11.2430 -11.2430 -10.9441 -10.9441 -10.1199 -10.1199 -10.1059 -10.1059 -7.8878 -7.8878 -7.8841 -7.8841 -7.7186 -7.7186 -1.6970 -1.6970 0.6452 0.6452 0.6470 0.6470 0.9519 0.9519 0.9673 0.9673 1.0420 1.0420 1.3296 1.3296 1.4593 1.4593 1.4822 1.4822 1.6289 1.6289 1.8496 1.8496 1.8848 1.8848 2.6362 2.6362 2.6405 2.6405 2.7199 2.7199 2.7714 2.7714 3.3360 3.3360 3.3608 3.3608 3.5007 3.5007 3.6696 3.6696 3.7046 3.7046 3.8873 3.8873 4.0547 4.0547 4.1028 4.1028 4.2690 4.2690 4.3564 4.3564 4.3958 4.3958 4.4471 4.4471 4.5713 4.5713 4.5903 4.5903 4.6660 4.6660 4.7036 4.7036 4.7088 4.7088 4.7534 4.7534 4.8110 4.8110 4.8484 4.8484 4.8902 4.8902 4.9574 4.9574 4.9927 4.9927 5.0330 5.0330 5.1767 5.1767 5.1836 5.1836 5.2158 5.2158 5.4950 5.4950 5.5122 5.5122 5.6321 5.6321 5.7779 5.7779 5.8001 5.8001 6.7861 6.7861 6.9411 6.9411 7.0242 7.0242 7.7576 7.7576 8.1762 8.1762 8.2010 8.2010 8.2714 8.2714 9.4292 9.4292 11.2376 11.2376 11.5025 11.5025 11.5248 11.5248 12.6179 12.6179 13.4617 13.4617 13.8826 13.8826 14.2074 14.2074 14.4554 14.4557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 7393 PWs) bands (ev): -12.2323 -12.2323 -11.8241 -11.8241 -11.6270 -11.6270 -11.5817 -11.5817 -11.3655 -11.3655 -11.3081 -11.3081 -11.3060 -11.3060 -10.8115 -10.8115 -10.1294 -10.1294 -10.0843 -10.0843 -7.8932 -7.8932 -7.8813 -7.8813 -7.7197 -7.7197 -1.3208 -1.3208 0.7934 0.7934 0.8016 0.8016 0.8337 0.8337 0.9333 0.9333 0.9538 0.9538 1.3354 1.3354 1.4130 1.4130 1.4961 1.4961 1.6891 1.6891 2.0077 2.0077 2.0371 2.0371 2.0474 2.0474 2.4386 2.4386 2.4471 2.4471 2.6061 2.6061 3.0193 3.0193 3.0219 3.0219 3.2104 3.2104 3.4800 3.4800 3.5834 3.5834 3.9541 3.9541 3.9895 3.9895 4.2995 4.2995 4.3532 4.3532 4.3965 4.3965 4.4340 4.4340 4.5196 4.5196 4.5772 4.5772 4.6432 4.6432 4.7316 4.7316 4.7984 4.7984 4.8300 4.8300 4.8439 4.8439 4.8918 4.8918 4.9750 4.9750 5.0669 5.0669 5.1047 5.1047 5.1856 5.1856 5.2039 5.2039 5.3016 5.3016 5.3313 5.3313 5.3473 5.3473 5.4410 5.4410 5.5151 5.5151 5.5269 5.5269 5.8126 5.8126 5.8220 5.8220 6.4914 6.4914 7.0995 7.0995 7.1693 7.1693 7.8242 7.8242 7.8569 7.8569 8.1126 8.1126 8.2786 8.2786 9.9540 9.9540 10.9902 10.9902 11.8640 11.8640 11.8762 11.8762 12.2605 12.2605 12.9002 12.9002 13.7080 13.7080 14.2206 14.2206 14.5714 14.5714 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 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 k = 0.0000 0.2309-0.0816 ( 7450 PWs) bands (ev): -12.4140 -12.4140 -11.7299 -11.7299 -11.6703 -11.6703 -11.4547 -11.4547 -11.3161 -11.3161 -11.2432 -11.2432 -11.2430 -11.2430 -10.9441 -10.9441 -10.1199 -10.1199 -10.1059 -10.1059 -7.8878 -7.8878 -7.8841 -7.8841 -7.7186 -7.7186 -1.6970 -1.6970 0.6452 0.6452 0.6470 0.6470 0.9519 0.9519 0.9672 0.9672 1.0420 1.0420 1.3296 1.3296 1.4593 1.4593 1.4822 1.4822 1.6289 1.6289 1.8497 1.8497 1.8848 1.8848 2.6362 2.6362 2.6405 2.6405 2.7199 2.7199 2.7714 2.7714 3.3360 3.3360 3.3608 3.3608 3.5006 3.5006 3.6696 3.6696 3.7046 3.7046 3.8873 3.8873 4.0547 4.0547 4.1028 4.1028 4.2690 4.2690 4.3564 4.3564 4.3958 4.3958 4.4471 4.4471 4.5713 4.5713 4.5903 4.5903 4.6660 4.6660 4.7036 4.7036 4.7088 4.7088 4.7533 4.7533 4.8110 4.8110 4.8484 4.8484 4.8902 4.8902 4.9574 4.9574 4.9927 4.9927 5.0330 5.0330 5.1767 5.1767 5.1836 5.1836 5.2158 5.2158 5.4951 5.4951 5.5122 5.5122 5.6321 5.6321 5.7779 5.7779 5.8001 5.8001 6.7861 6.7861 6.9411 6.9411 7.0242 7.0242 7.7576 7.7576 8.1762 8.1762 8.2010 8.2010 8.2714 8.2714 9.4293 9.4293 11.2376 11.2376 11.5025 11.5025 11.5248 11.5248 12.6179 12.6179 13.4617 13.4617 13.8826 13.8826 14.2074 14.2074 14.4443 14.4443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 7447 PWs) bands (ev): -12.3863 -12.3863 -11.7416 -11.7416 -11.6597 -11.6597 -11.4480 -11.4480 -11.3604 -11.3604 -11.2809 -11.2809 -11.2336 -11.2336 -10.9165 -10.9165 -10.1277 -10.1277 -10.0926 -10.0926 -7.8918 -7.8918 -7.8804 -7.8804 -7.7184 -7.7184 -1.6358 -1.6358 0.6646 0.6646 0.6747 0.6747 0.9280 0.9280 0.9478 0.9478 1.1367 1.1367 1.2943 1.2943 1.4381 1.4381 1.4494 1.4494 1.6628 1.6628 1.8817 1.8817 1.9021 1.9021 2.6104 2.6104 2.6258 2.6258 2.6283 2.6283 2.7741 2.7741 3.1965 3.1965 3.2898 3.2898 3.3043 3.3043 3.4405 3.4405 3.6123 3.6123 3.9924 3.9924 4.2293 4.2293 4.2506 4.2506 4.2545 4.2545 4.4191 4.4191 4.4820 4.4820 4.4849 4.4849 4.5285 4.5285 4.5583 4.5583 4.6350 4.6350 4.6802 4.6802 4.6968 4.6968 4.7422 4.7422 4.8393 4.8393 4.8626 4.8626 4.9486 4.9486 5.0024 5.0024 5.0378 5.0378 5.1210 5.1210 5.1301 5.1301 5.2573 5.2573 5.2874 5.2874 5.4931 5.4931 5.5061 5.5061 5.7119 5.7119 5.7247 5.7247 5.7594 5.7594 6.7777 6.7777 6.8444 6.8444 7.0908 7.0908 7.8420 7.8420 8.0754 8.0754 8.1074 8.1074 8.3327 8.3327 9.4631 9.4631 11.0610 11.0610 11.6455 11.6455 11.6704 11.6704 12.6370 12.6370 13.6975 13.6975 13.8009 13.8009 13.9118 13.9118 14.2595 14.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 7417 PWs) bands (ev): -12.2265 -12.2265 -11.8049 -11.8049 -11.6164 -11.6164 -11.5640 -11.5640 -11.4361 -11.4361 -11.3450 -11.3450 -11.2671 -11.2671 -10.8054 -10.8054 -10.1295 -10.1295 -10.0775 -10.0775 -7.8952 -7.8952 -7.8785 -7.8785 -7.7195 -7.7195 -1.3129 -1.3129 0.7611 0.7611 0.8085 0.8085 0.9120 0.9120 0.9623 0.9623 1.0237 1.0237 1.2139 1.2139 1.3881 1.3881 1.5405 1.5405 1.7283 1.7283 2.0013 2.0013 2.0757 2.0757 2.2896 2.2896 2.3317 2.3317 2.4268 2.4268 2.5000 2.5000 2.7481 2.7481 2.9467 2.9467 3.0869 3.0869 3.3558 3.3558 3.5826 3.5826 4.0945 4.0945 4.2407 4.2407 4.3042 4.3042 4.3674 4.3674 4.4364 4.4364 4.4705 4.4705 4.5634 4.5634 4.6140 4.6140 4.6497 4.6497 4.7243 4.7243 4.7487 4.7487 4.7988 4.7988 4.8447 4.8447 4.8797 4.8797 4.9328 4.9328 5.0695 5.0695 5.0860 5.0860 5.1714 5.1714 5.2412 5.2412 5.3252 5.3252 5.3506 5.3506 5.3850 5.3850 5.4758 5.4758 5.5240 5.5240 5.5779 5.5779 5.7585 5.7585 5.7794 5.7794 6.6260 6.6260 6.8654 6.8654 7.2208 7.2208 7.7577 7.7577 7.8027 7.8027 8.2319 8.2319 8.2727 8.2727 9.8205 9.8205 10.9610 10.9610 11.8212 11.8212 11.9707 11.9707 12.6863 12.6863 13.0704 13.0704 13.6264 13.6264 14.0595 14.0595 14.3016 14.3016 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7421 PWs) bands (ev): -12.1210 -12.1210 -11.8578 -11.8578 -11.6568 -11.6568 -11.5877 -11.5877 -11.4493 -11.4493 -11.3565 -11.3565 -11.2833 -11.2833 -10.7644 -10.7644 -10.1218 -10.1218 -10.0826 -10.0826 -7.8919 -7.8919 -7.8820 -7.8820 -7.7212 -7.7212 -1.1535 -1.1535 0.7736 0.7736 0.8472 0.8472 0.8812 0.8812 0.9582 0.9582 1.0270 1.0270 1.1619 1.1619 1.3474 1.3474 1.7497 1.7497 1.7869 1.7869 1.9493 1.9493 2.0118 2.0118 2.0907 2.0907 2.2179 2.2179 2.3830 2.3830 2.5424 2.5424 2.6190 2.6190 2.8166 2.8166 2.9080 2.9080 3.3956 3.3956 3.6867 3.6867 4.0739 4.0739 4.1673 4.1673 4.3920 4.3920 4.4058 4.4058 4.4587 4.4587 4.4895 4.4895 4.5813 4.5813 4.6104 4.6104 4.6608 4.6608 4.7517 4.7517 4.7571 4.7571 4.8233 4.8233 4.8875 4.8875 4.9227 4.9227 5.0115 5.0115 5.1174 5.1174 5.1421 5.1421 5.1926 5.1926 5.2588 5.2588 5.3006 5.3006 5.3390 5.3390 5.3721 5.3721 5.4891 5.4891 5.5499 5.5499 5.6315 5.6315 5.7323 5.7323 5.7583 5.7583 6.5540 6.5540 7.0324 7.0324 7.2236 7.2236 7.5575 7.5575 7.7422 7.7422 8.1336 8.1336 8.4325 8.4325 10.1123 10.1123 11.0533 11.0533 11.5776 11.5776 12.0192 12.0192 12.7226 12.7226 13.0138 13.0138 13.5045 13.5045 14.0689 14.0689 14.3029 14.3029 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 7427 PWs) bands (ev): -12.2952 -12.2952 -11.7819 -11.7819 -11.6362 -11.6362 -11.4949 -11.4949 -11.4386 -11.4386 -11.2945 -11.2945 -11.2635 -11.2635 -10.8458 -10.8458 -10.1173 -10.1173 -10.0950 -10.0950 -7.8896 -7.8896 -7.8830 -7.8830 -7.7201 -7.7201 -1.4410 -1.4410 0.7360 0.7360 0.7451 0.7451 0.9485 0.9485 0.9832 0.9832 1.0717 1.0717 1.1871 1.1871 1.3559 1.3559 1.5152 1.5152 1.6885 1.6885 1.9257 1.9257 2.0953 2.0953 2.3929 2.3929 2.4362 2.4362 2.4946 2.4946 2.5995 2.5995 2.7138 2.7138 3.1003 3.1003 3.3139 3.3139 3.6656 3.6656 3.6796 3.6796 3.8510 3.8510 4.1097 4.1097 4.2986 4.2986 4.3388 4.3388 4.4172 4.4172 4.4643 4.4643 4.5138 4.5138 4.5364 4.5364 4.6262 4.6262 4.6612 4.6612 4.7108 4.7108 4.7889 4.7889 4.8442 4.8442 4.8658 4.8658 4.9548 4.9548 4.9946 4.9946 5.0766 5.0766 5.1457 5.1457 5.1883 5.1883 5.2417 5.2417 5.3241 5.3241 5.3651 5.3651 5.4613 5.4613 5.5050 5.5050 5.5791 5.5791 5.7691 5.7691 5.8139 5.8139 6.7005 6.7005 6.8010 6.8010 7.1759 7.1759 7.8596 7.8596 8.0310 8.0310 8.1241 8.1241 8.1971 8.1971 9.7127 9.7127 11.0637 11.0637 11.7059 11.7059 11.8144 11.8144 12.6708 12.6708 13.1653 13.1653 13.5059 13.5059 14.1313 14.1313 14.5613 14.5613 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 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 k = 0.0000 0.4619-0.1633 ( 7393 PWs) bands (ev): -12.2323 -12.2323 -11.8241 -11.8241 -11.6269 -11.6269 -11.5817 -11.5817 -11.3655 -11.3655 -11.3081 -11.3081 -11.3060 -11.3060 -10.8115 -10.8115 -10.1294 -10.1294 -10.0843 -10.0843 -7.8932 -7.8932 -7.8813 -7.8813 -7.7197 -7.7197 -1.3208 -1.3208 0.7934 0.7934 0.8016 0.8016 0.8337 0.8337 0.9333 0.9333 0.9538 0.9538 1.3354 1.3354 1.4130 1.4130 1.4961 1.4961 1.6891 1.6891 2.0077 2.0077 2.0371 2.0371 2.0474 2.0474 2.4386 2.4386 2.4471 2.4471 2.6061 2.6061 3.0193 3.0193 3.0219 3.0219 3.2103 3.2103 3.4801 3.4801 3.5834 3.5834 3.9541 3.9541 3.9895 3.9895 4.2995 4.2995 4.3533 4.3533 4.3965 4.3965 4.4340 4.4340 4.5195 4.5195 4.5772 4.5772 4.6432 4.6432 4.7316 4.7316 4.7984 4.7984 4.8299 4.8299 4.8440 4.8440 4.8918 4.8918 4.9750 4.9750 5.0669 5.0669 5.1047 5.1047 5.1856 5.1856 5.2039 5.2039 5.3016 5.3016 5.3313 5.3313 5.3473 5.3473 5.4410 5.4410 5.5152 5.5152 5.5269 5.5269 5.8126 5.8126 5.8220 5.8220 6.4914 6.4914 7.0995 7.0995 7.1693 7.1693 7.8242 7.8242 7.8569 7.8569 8.1126 8.1126 8.2785 8.2785 9.9540 9.9540 10.9902 10.9902 11.8640 11.8640 11.8762 11.8762 12.2605 12.2605 12.9002 12.9002 13.7080 13.7080 14.2206 14.2206 14.5714 14.5714 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 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 k = 0.0000 0.4619 0.0816 ( 7417 PWs) bands (ev): -12.2265 -12.2265 -11.8049 -11.8049 -11.6164 -11.6164 -11.5640 -11.5640 -11.4361 -11.4361 -11.3449 -11.3449 -11.2671 -11.2671 -10.8054 -10.8054 -10.1295 -10.1295 -10.0775 -10.0775 -7.8952 -7.8952 -7.8785 -7.8785 -7.7195 -7.7195 -1.3129 -1.3129 0.7611 0.7611 0.8085 0.8085 0.9120 0.9120 0.9623 0.9623 1.0236 1.0236 1.2139 1.2139 1.3881 1.3881 1.5406 1.5406 1.7283 1.7283 2.0013 2.0013 2.0757 2.0757 2.2896 2.2896 2.3317 2.3317 2.4268 2.4268 2.5001 2.5001 2.7481 2.7481 2.9467 2.9467 3.0869 3.0869 3.3558 3.3558 3.5826 3.5826 4.0945 4.0945 4.2407 4.2407 4.3042 4.3042 4.3674 4.3674 4.4364 4.4364 4.4705 4.4705 4.5634 4.5634 4.6140 4.6140 4.6497 4.6497 4.7243 4.7243 4.7487 4.7487 4.7989 4.7989 4.8447 4.8447 4.8797 4.8797 4.9328 4.9328 5.0695 5.0695 5.0860 5.0860 5.1714 5.1714 5.2412 5.2412 5.3252 5.3252 5.3506 5.3506 5.3850 5.3850 5.4758 5.4758 5.5240 5.5240 5.5779 5.5779 5.7585 5.7585 5.7794 5.7794 6.6260 6.6260 6.8654 6.8654 7.2208 7.2208 7.7577 7.7577 7.8027 7.8027 8.2319 8.2319 8.2726 8.2726 9.8205 9.8205 10.9610 10.9610 11.8213 11.8213 11.9707 11.9707 12.6863 12.6863 13.0704 13.0704 13.6264 13.6264 14.0595 14.0595 14.3016 14.3016 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 7404 PWs) bands (ev): -12.0983 -12.0983 -11.8198 -11.8198 -11.7093 -11.7093 -11.5728 -11.5728 -11.4352 -11.4352 -11.4077 -11.4077 -11.2900 -11.2900 -10.7523 -10.7523 -10.1484 -10.1484 -10.0516 -10.0516 -7.9047 -7.9047 -7.8715 -7.8715 -7.7170 -7.7170 -1.1218 -1.1218 0.7383 0.7383 0.8831 0.8831 0.8851 0.8851 0.9032 0.9032 0.9783 0.9783 1.3558 1.3558 1.4351 1.4351 1.5962 1.5962 1.7890 1.7890 2.0367 2.0367 2.0417 2.0417 2.2221 2.2221 2.3635 2.3635 2.3651 2.3651 2.4301 2.4301 2.4519 2.4519 2.7760 2.7760 2.9736 2.9736 3.0010 3.0010 3.2251 3.2251 4.3550 4.3550 4.3647 4.3647 4.3998 4.3998 4.4201 4.4201 4.5028 4.5028 4.5451 4.5451 4.6173 4.6173 4.6403 4.6403 4.6792 4.6792 4.7417 4.7417 4.7897 4.7897 4.8124 4.8124 4.8839 4.8839 4.9211 4.9211 5.0279 5.0279 5.0603 5.0603 5.1407 5.1407 5.2250 5.2250 5.2734 5.2734 5.3289 5.3289 5.3907 5.3907 5.4465 5.4465 5.5009 5.5009 5.5663 5.5663 5.5786 5.5786 5.6735 5.6735 5.7103 5.7103 6.8178 6.8178 6.8238 6.8238 7.3066 7.3066 7.4851 7.4851 7.5126 7.5126 8.2966 8.2966 8.4433 8.4433 9.8466 9.8466 10.8324 10.8324 12.1428 12.1428 12.1749 12.1749 12.6833 12.6833 13.4321 13.4321 13.4378 13.4378 14.0050 14.0050 14.0785 14.0785 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 0.4274 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 7388 PWs) bands (ev): -11.9450 -11.9450 -11.8924 -11.8924 -11.8090 -11.8090 -11.5350 -11.5350 -11.4805 -11.4805 -11.4161 -11.4161 -11.2870 -11.2870 -10.7280 -10.7280 -10.1389 -10.1389 -10.0588 -10.0588 -7.9008 -7.9008 -7.8745 -7.8745 -7.7194 -7.7194 -1.0111 -1.0111 0.7447 0.7447 0.8367 0.8367 0.8839 0.8839 0.9531 0.9531 1.0662 1.0662 1.2171 1.2171 1.3775 1.3775 1.8088 1.8088 1.9049 1.9049 1.9406 1.9406 2.0543 2.0543 2.1611 2.1611 2.1861 2.1861 2.2472 2.2472 2.2953 2.2953 2.5394 2.5394 2.5501 2.5501 2.8256 2.8256 3.1857 3.1857 3.3773 3.3773 4.3346 4.3346 4.3564 4.3564 4.3965 4.3965 4.4331 4.4331 4.4946 4.4946 4.5734 4.5734 4.6229 4.6229 4.6501 4.6501 4.6781 4.6781 4.7608 4.7608 4.8050 4.8050 4.8471 4.8471 4.9484 4.9484 5.0193 5.0193 5.0645 5.0645 5.1080 5.1080 5.1299 5.1299 5.2227 5.2227 5.2440 5.2440 5.3232 5.3232 5.3569 5.3569 5.4387 5.4387 5.4760 5.4760 5.5598 5.5598 5.6231 5.6231 5.6561 5.6561 5.6909 5.6909 6.8763 6.8763 7.0408 7.0408 7.0835 7.0835 7.3181 7.3181 7.5430 7.5430 8.2315 8.2315 8.5365 8.5365 10.0050 10.0050 11.0708 11.0708 11.7440 11.7440 12.1965 12.1965 12.8328 12.8328 13.3095 13.3095 13.5210 13.5210 13.9568 13.9568 14.2028 14.2028 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 0.2431 0.2431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 7421 PWs) bands (ev): -12.1210 -12.1210 -11.8579 -11.8579 -11.6569 -11.6569 -11.5877 -11.5877 -11.4493 -11.4493 -11.3565 -11.3565 -11.2833 -11.2833 -10.7644 -10.7644 -10.1218 -10.1218 -10.0826 -10.0826 -7.8919 -7.8919 -7.8820 -7.8820 -7.7212 -7.7212 -1.1535 -1.1535 0.7736 0.7736 0.8472 0.8472 0.8812 0.8812 0.9582 0.9582 1.0270 1.0270 1.1619 1.1619 1.3474 1.3474 1.7497 1.7497 1.7869 1.7869 1.9493 1.9493 2.0118 2.0118 2.0907 2.0907 2.2179 2.2179 2.3830 2.3830 2.5424 2.5424 2.6190 2.6190 2.8166 2.8166 2.9080 2.9080 3.3956 3.3956 3.6867 3.6867 4.0739 4.0739 4.1673 4.1673 4.3920 4.3920 4.4058 4.4058 4.4587 4.4587 4.4895 4.4895 4.5813 4.5813 4.6104 4.6104 4.6608 4.6608 4.7517 4.7517 4.7571 4.7571 4.8233 4.8233 4.8875 4.8875 4.9227 4.9227 5.0115 5.0115 5.1174 5.1174 5.1421 5.1421 5.1927 5.1927 5.2588 5.2588 5.3006 5.3006 5.3390 5.3390 5.3721 5.3721 5.4891 5.4891 5.5499 5.5499 5.6315 5.6315 5.7323 5.7323 5.7583 5.7583 6.5540 6.5540 7.0324 7.0324 7.2236 7.2236 7.5575 7.5575 7.7422 7.7422 8.1336 8.1336 8.4325 8.4325 10.1123 10.1123 11.0533 11.0533 11.5776 11.5776 12.0192 12.0192 12.7226 12.7226 13.0138 13.0138 13.5045 13.5045 14.0689 14.0689 14.3029 14.3029 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 7417 PWs) bands (ev): -12.2265 -12.2265 -11.8049 -11.8049 -11.6164 -11.6164 -11.5640 -11.5640 -11.4361 -11.4361 -11.3449 -11.3449 -11.2671 -11.2671 -10.8054 -10.8054 -10.1295 -10.1295 -10.0775 -10.0775 -7.8952 -7.8952 -7.8785 -7.8785 -7.7195 -7.7195 -1.3129 -1.3129 0.7611 0.7611 0.8085 0.8085 0.9120 0.9120 0.9623 0.9623 1.0237 1.0237 1.2139 1.2139 1.3881 1.3881 1.5405 1.5405 1.7283 1.7283 2.0014 2.0014 2.0757 2.0757 2.2896 2.2896 2.3317 2.3317 2.4268 2.4268 2.5000 2.5000 2.7481 2.7481 2.9467 2.9467 3.0869 3.0869 3.3558 3.3558 3.5826 3.5826 4.0945 4.0945 4.2407 4.2407 4.3042 4.3042 4.3674 4.3674 4.4364 4.4364 4.4705 4.4705 4.5634 4.5634 4.6140 4.6140 4.6497 4.6497 4.7243 4.7243 4.7487 4.7487 4.7988 4.7988 4.8447 4.8447 4.8797 4.8797 4.9328 4.9328 5.0695 5.0695 5.0860 5.0860 5.1714 5.1714 5.2411 5.2411 5.3252 5.3252 5.3506 5.3506 5.3850 5.3850 5.4758 5.4758 5.5240 5.5240 5.5779 5.5779 5.7585 5.7585 5.7794 5.7794 6.6260 6.6260 6.8654 6.8654 7.2208 7.2208 7.7577 7.7577 7.8027 7.8027 8.2319 8.2319 8.2727 8.2727 9.8205 9.8205 10.9610 10.9610 11.8213 11.8213 11.9707 11.9707 12.6863 12.6863 13.0704 13.0704 13.6264 13.6264 14.0595 14.0595 14.3016 14.3016 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7427 PWs) bands (ev): -12.2952 -12.2952 -11.7819 -11.7819 -11.6362 -11.6362 -11.4949 -11.4949 -11.4386 -11.4386 -11.2945 -11.2945 -11.2635 -11.2635 -10.8458 -10.8458 -10.1173 -10.1173 -10.0950 -10.0950 -7.8896 -7.8896 -7.8830 -7.8830 -7.7201 -7.7201 -1.4410 -1.4410 0.7360 0.7360 0.7451 0.7451 0.9484 0.9484 0.9832 0.9832 1.0717 1.0717 1.1871 1.1871 1.3559 1.3559 1.5152 1.5152 1.6885 1.6885 1.9257 1.9257 2.0953 2.0953 2.3929 2.3929 2.4362 2.4362 2.4946 2.4946 2.5995 2.5995 2.7138 2.7138 3.1003 3.1003 3.3139 3.3139 3.6656 3.6656 3.6796 3.6796 3.8510 3.8510 4.1097 4.1097 4.2986 4.2986 4.3388 4.3388 4.4172 4.4172 4.4643 4.4643 4.5138 4.5138 4.5364 4.5364 4.6262 4.6262 4.6612 4.6612 4.7108 4.7108 4.7888 4.7888 4.8442 4.8442 4.8658 4.8658 4.9549 4.9549 4.9946 4.9946 5.0766 5.0766 5.1457 5.1457 5.1883 5.1883 5.2417 5.2417 5.3241 5.3241 5.3651 5.3651 5.4613 5.4613 5.5050 5.5050 5.5790 5.5790 5.7690 5.7690 5.8139 5.8139 6.7005 6.7005 6.8010 6.8010 7.1759 7.1759 7.8596 7.8596 8.0310 8.0310 8.1241 8.1241 8.1971 8.1971 9.7127 9.7127 11.0637 11.0637 11.7059 11.7059 11.8144 11.8144 12.6708 12.6708 13.1652 13.1652 13.5059 13.5059 14.1313 14.1313 14.5613 14.5614 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 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 k = 0.2000 0.3464-0.7348 ( 7405 PWs) bands (ev): -12.0510 -12.0510 -11.8470 -11.8470 -11.7366 -11.7366 -11.5571 -11.5571 -11.4748 -11.4748 -11.4044 -11.4044 -11.2751 -11.2751 -10.7424 -10.7424 -10.1264 -10.1264 -10.0723 -10.0723 -7.8948 -7.8948 -7.8791 -7.8791 -7.7209 -7.7209 -1.0732 -1.0732 0.7746 0.7746 0.8735 0.8735 0.9145 0.9145 0.9514 0.9514 1.0732 1.0732 1.1131 1.1131 1.3447 1.3447 1.7887 1.7887 1.8567 1.8567 1.9722 1.9722 2.0142 2.0142 2.1544 2.1544 2.2301 2.2301 2.2798 2.2798 2.3551 2.3551 2.5562 2.5562 2.5762 2.5762 2.9763 2.9763 3.0635 3.0635 3.7781 3.7781 4.0514 4.0514 4.3449 4.3449 4.3909 4.3909 4.4283 4.4283 4.4956 4.4956 4.5462 4.5462 4.6187 4.6187 4.6487 4.6487 4.6662 4.6662 4.7366 4.7366 4.7868 4.7868 4.8704 4.8704 4.9222 4.9222 4.9697 4.9697 5.0148 5.0148 5.1162 5.1162 5.1612 5.1612 5.1785 5.1785 5.2311 5.2311 5.3209 5.3209 5.3663 5.3663 5.4449 5.4449 5.4826 5.4826 5.5385 5.5385 5.6262 5.6262 5.6709 5.6709 5.7373 5.7373 6.7974 6.7974 6.8692 6.8692 7.2512 7.2512 7.3428 7.3428 7.6808 7.6808 8.1913 8.1913 8.4920 8.4920 10.0439 10.0439 11.1184 11.1184 11.7206 11.7206 11.9509 11.9509 12.9302 12.9302 13.3559 13.3559 13.4413 13.4413 13.8268 13.8268 14.1826 14.1826 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 0.9776 0.9776 0.0495 0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 7421 PWs) bands (ev): -12.1209 -12.1209 -11.8579 -11.8579 -11.6569 -11.6569 -11.5877 -11.5877 -11.4493 -11.4493 -11.3565 -11.3565 -11.2833 -11.2833 -10.7644 -10.7644 -10.1218 -10.1218 -10.0826 -10.0826 -7.8919 -7.8919 -7.8820 -7.8820 -7.7212 -7.7212 -1.1535 -1.1535 0.7736 0.7736 0.8472 0.8472 0.8812 0.8812 0.9582 0.9582 1.0270 1.0270 1.1619 1.1619 1.3474 1.3474 1.7497 1.7497 1.7869 1.7869 1.9493 1.9493 2.0118 2.0118 2.0907 2.0907 2.2179 2.2179 2.3830 2.3830 2.5424 2.5424 2.6190 2.6190 2.8166 2.8166 2.9080 2.9080 3.3956 3.3956 3.6866 3.6866 4.0739 4.0739 4.1672 4.1672 4.3920 4.3920 4.4058 4.4058 4.4587 4.4587 4.4895 4.4895 4.5813 4.5813 4.6104 4.6104 4.6608 4.6608 4.7517 4.7517 4.7571 4.7571 4.8233 4.8233 4.8875 4.8875 4.9227 4.9227 5.0115 5.0115 5.1174 5.1174 5.1421 5.1421 5.1927 5.1927 5.2588 5.2588 5.3006 5.3006 5.3390 5.3390 5.3721 5.3721 5.4891 5.4891 5.5499 5.5499 5.6315 5.6315 5.7323 5.7323 5.7583 5.7583 6.5540 6.5540 7.0324 7.0324 7.2236 7.2236 7.5575 7.5575 7.7422 7.7422 8.1336 8.1336 8.4325 8.4325 10.1123 10.1123 11.0533 11.0533 11.5776 11.5776 12.0192 12.0192 12.7226 12.7226 13.0138 13.0138 13.5045 13.5045 14.0689 14.0689 14.3029 14.3029 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 7405 PWs) bands (ev): -12.0510 -12.0510 -11.8470 -11.8470 -11.7367 -11.7367 -11.5571 -11.5571 -11.4748 -11.4748 -11.4044 -11.4044 -11.2751 -11.2751 -10.7424 -10.7424 -10.1264 -10.1264 -10.0723 -10.0723 -7.8948 -7.8948 -7.8791 -7.8791 -7.7209 -7.7209 -1.0732 -1.0732 0.7746 0.7746 0.8735 0.8735 0.9145 0.9145 0.9514 0.9514 1.0732 1.0732 1.1131 1.1131 1.3447 1.3447 1.7887 1.7887 1.8568 1.8568 1.9721 1.9721 2.0143 2.0143 2.1544 2.1544 2.2301 2.2301 2.2798 2.2798 2.3551 2.3551 2.5562 2.5562 2.5762 2.5762 2.9763 2.9763 3.0635 3.0635 3.7781 3.7781 4.0514 4.0514 4.3449 4.3449 4.3909 4.3909 4.4283 4.4283 4.4956 4.4956 4.5462 4.5462 4.6187 4.6187 4.6487 4.6487 4.6662 4.6662 4.7366 4.7366 4.7868 4.7868 4.8704 4.8704 4.9222 4.9222 4.9697 4.9697 5.0148 5.0148 5.1162 5.1162 5.1612 5.1612 5.1785 5.1785 5.2311 5.2311 5.3209 5.3209 5.3663 5.3663 5.4449 5.4449 5.4826 5.4826 5.5385 5.5385 5.6262 5.6262 5.6709 5.6709 5.7373 5.7373 6.7974 6.7974 6.8692 6.8692 7.2512 7.2512 7.3428 7.3428 7.6808 7.6808 8.1913 8.1913 8.4920 8.4920 10.0439 10.0439 11.1184 11.1184 11.7206 11.7206 11.9510 11.9510 12.9302 12.9302 13.3559 13.3559 13.4413 13.4413 13.8268 13.8268 14.1826 14.1826 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 0.9776 0.9776 0.0495 0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 7388 PWs) bands (ev): -11.9450 -11.9450 -11.8924 -11.8924 -11.8091 -11.8091 -11.5350 -11.5350 -11.4806 -11.4806 -11.4160 -11.4160 -11.2870 -11.2870 -10.7280 -10.7280 -10.1389 -10.1389 -10.0588 -10.0588 -7.9008 -7.9008 -7.8745 -7.8745 -7.7194 -7.7194 -1.0111 -1.0111 0.7447 0.7447 0.8368 0.8368 0.8839 0.8839 0.9531 0.9531 1.0662 1.0662 1.2170 1.2170 1.3775 1.3775 1.8088 1.8088 1.9049 1.9049 1.9405 1.9405 2.0543 2.0543 2.1611 2.1611 2.1861 2.1861 2.2472 2.2472 2.2953 2.2953 2.5393 2.5393 2.5501 2.5501 2.8257 2.8257 3.1857 3.1857 3.3773 3.3773 4.3346 4.3346 4.3564 4.3564 4.3965 4.3965 4.4331 4.4331 4.4946 4.4946 4.5734 4.5734 4.6229 4.6229 4.6501 4.6501 4.6781 4.6781 4.7608 4.7608 4.8050 4.8050 4.8471 4.8471 4.9484 4.9484 5.0193 5.0193 5.0645 5.0645 5.1080 5.1080 5.1299 5.1299 5.2227 5.2227 5.2440 5.2440 5.3232 5.3232 5.3569 5.3569 5.4387 5.4387 5.4760 5.4760 5.5598 5.5598 5.6231 5.6231 5.6561 5.6561 5.6909 5.6909 6.8763 6.8763 7.0408 7.0408 7.0835 7.0835 7.3181 7.3181 7.5430 7.5430 8.2315 8.2315 8.5365 8.5365 10.0050 10.0050 11.0708 11.0708 11.7440 11.7440 12.1965 12.1965 12.8328 12.8328 13.3095 13.3095 13.5210 13.5210 13.9568 13.9568 14.2028 14.2028 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 0.2431 0.2431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3026 ev ! total energy = -1130.23869594 Ry Harris-Foulkes estimate = -1130.23869594 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -556.54351639 Ry hartree contribution = 407.92547476 Ry xc contribution = -358.96679079 Ry ewald contribution = -622.65355999 Ry smearing contrib. (-TS) = -0.00030352 Ry convergence has been achieved in 14 iterations Writing output data file Cu6PbO8.save init_run : 4.95s CPU 5.08s WALL ( 1 calls) electrons : 177.92s CPU 180.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 3.99s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 155.38s CPU 157.14s WALL ( 14 calls) sum_band : 20.82s CPU 21.13s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.07s WALL ( 15 calls) newd : 1.60s CPU 1.64s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 551 calls) cegterg : 152.80s CPU 154.44s WALL ( 266 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.63s WALL ( 266 calls) addusdens : 0.73s CPU 0.74s WALL ( 14 calls) Called by *egterg: h_psi : 88.84s CPU 90.38s WALL ( 1036 calls) s_psi : 9.38s CPU 9.40s WALL ( 1036 calls) g_psi : 0.08s CPU 0.09s WALL ( 751 calls) cdiaghg : 43.53s CPU 43.64s WALL ( 1017 calls) cegterg:over : 6.33s CPU 6.37s WALL ( 751 calls) cegterg:upda : 3.39s CPU 3.34s WALL ( 751 calls) cegterg:last : 1.46s CPU 1.45s WALL ( 266 calls) cdiaghg:chol : 2.01s CPU 1.94s WALL ( 1017 calls) cdiaghg:inve : 1.61s CPU 1.57s WALL ( 1017 calls) cdiaghg:para : 3.10s CPU 3.20s WALL ( 2034 calls) Called by h_psi: h_psi:vloc : 73.00s CPU 74.48s WALL ( 1036 calls) h_psi:vnl : 15.69s CPU 15.74s WALL ( 1036 calls) add_vuspsi : 8.16s CPU 8.14s WALL ( 1036 calls) General routines calbec : 10.29s CPU 10.39s WALL ( 1302 calls) fft : 0.22s CPU 0.23s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 83.88s CPU 85.54s WALL ( 526568 calls) interpolate : 0.10s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 53.72s CPU 54.83s WALL ( 527133 calls) PWSCF : 3m11.24s CPU 3m15.77s WALL This run was terminated on: 15:55: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=