Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:37 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 38 11 2816 1241 191 Max 67 39 12 2823 1253 194 Sum 2397 1387 401 101467 44843 6927 bravais-lattice index = 14 lattice parameter (alat) = 8.9630 a.u. unit-cell volume = 1029.8995 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 8.962970 celldm(2)= 1.154544 celldm(3)= 1.238878 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.154544 0.000000 ) a(3) = ( 0.000000 0.000000 1.238878 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.866143 -0.000000 ) b(3) = ( 0.000000 0.000000 0.807182 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5772718 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5772718 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5772718 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5772718 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2017954), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4035909), wk = 0.0125000 k( 4) = ( 0.0000000 0.2165358 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2165358 0.2017954), wk = 0.0500000 k( 6) = ( 0.0000000 0.2165358 -0.4035909), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4330716 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4330716 0.2017954), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4330716 -0.4035909), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2017954), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4035909), wk = 0.0250000 k( 13) = ( 0.2000000 0.2165358 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2165358 0.2017954), wk = 0.1000000 k( 15) = ( 0.2000000 0.2165358 -0.4035909), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4330716 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4330716 0.2017954), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4330716 -0.4035909), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2017954), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4035909), wk = 0.0250000 k( 22) = ( 0.4000000 0.2165358 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2165358 0.2017954), wk = 0.1000000 k( 24) = ( 0.4000000 0.2165358 -0.4035909), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4330716 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4330716 0.2017954), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4330716 -0.4035909), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 101467 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 44843 G-vectors FFT dimensions: ( 40, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 318, 96) NL pseudopotentials 0.47 Mb ( 159, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2823) G-vector shells 0.01 Mb ( 1441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 318, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99587, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 9.5 secs total energy = -667.73316905 Ry Harris-Foulkes estimate = -670.31659634 Ry estimated scf accuracy < 3.22744975 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.2 secs total energy = -666.10940308 Ry Harris-Foulkes estimate = -672.72993359 Ry estimated scf accuracy < 20.71451329 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.1 secs total energy = -669.64773313 Ry Harris-Foulkes estimate = -669.74351133 Ry estimated scf accuracy < 0.37287278 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.9 total cpu time spent up to now is 33.5 secs total energy = -669.63110216 Ry Harris-Foulkes estimate = -669.67124240 Ry estimated scf accuracy < 0.10631289 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.2 secs total energy = -669.65445382 Ry Harris-Foulkes estimate = -669.65447626 Ry estimated scf accuracy < 0.00403075 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 4.3 total cpu time spent up to now is 50.6 secs total energy = -669.65282045 Ry Harris-Foulkes estimate = -669.65651684 Ry estimated scf accuracy < 0.01131660 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 56.8 secs total energy = -669.65366476 Ry Harris-Foulkes estimate = -669.65395001 Ry estimated scf accuracy < 0.00055204 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 3.3 total cpu time spent up to now is 65.0 secs total energy = -669.65384889 Ry Harris-Foulkes estimate = -669.65387771 Ry estimated scf accuracy < 0.00011783 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.1 total cpu time spent up to now is 70.0 secs total energy = -669.65384403 Ry Harris-Foulkes estimate = -669.65385539 Ry estimated scf accuracy < 0.00002473 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 77.5 secs total energy = -669.65385186 Ry Harris-Foulkes estimate = -669.65385336 Ry estimated scf accuracy < 0.00000472 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 1.6 total cpu time spent up to now is 82.7 secs total energy = -669.65385218 Ry Harris-Foulkes estimate = -669.65385229 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.6 total cpu time spent up to now is 89.6 secs total energy = -669.65385227 Ry Harris-Foulkes estimate = -669.65385229 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-11, avg # of iterations = 3.4 total cpu time spent up to now is 98.6 secs total energy = -669.65385229 Ry Harris-Foulkes estimate = -669.65385230 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 2.1 total cpu time spent up to now is 104.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5617 PWs) bands (ev): -9.0457 -9.0457 -9.0224 -9.0224 -8.9621 -8.9621 -8.9359 -8.9359 -8.2219 -8.2219 -8.2155 -8.2155 -8.1798 -8.1798 -8.1720 -8.1720 -8.1390 -8.1390 -7.4473 -7.4473 -7.3135 -7.3135 -7.3001 -7.3001 -5.7320 -5.7320 -5.7236 -5.7236 -5.7042 -5.7042 -5.6742 -5.6742 -5.6505 -5.6505 -5.6227 -5.6227 -5.5186 -5.5186 -5.5098 -5.5098 -5.4918 -5.4918 -5.0543 -5.0543 -4.8582 -4.8582 -4.8435 -4.8435 1.5998 1.5998 2.2607 2.2607 2.7637 2.7637 3.1534 3.1534 4.1205 4.1205 4.4865 4.4865 4.7773 4.7773 5.9976 5.9976 6.1563 6.1563 6.5437 6.5437 6.8311 6.8311 7.0554 7.0554 7.1469 7.1469 7.4555 7.4555 8.1467 8.1467 8.4896 8.4896 11.9109 11.9109 12.3819 12.3819 12.6439 12.6439 13.4827 13.4827 13.5100 13.5100 14.7111 14.7111 14.9692 14.9692 15.5537 15.5537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2018 ( 5590 PWs) bands (ev): -9.0377 -9.0377 -9.0045 -9.0045 -8.9509 -8.9509 -8.9261 -8.9261 -8.2206 -8.2206 -8.2163 -8.2163 -8.1770 -8.1770 -8.1712 -8.1712 -8.1379 -8.1379 -7.4562 -7.4562 -7.3294 -7.3294 -7.3113 -7.3113 -5.7298 -5.7298 -5.7233 -5.7233 -5.7007 -5.7007 -5.6731 -5.6731 -5.6500 -5.6500 -5.6127 -5.6127 -5.5324 -5.5324 -5.5210 -5.5210 -5.5049 -5.5049 -5.0556 -5.0556 -4.8723 -4.8723 -4.8623 -4.8623 0.9862 0.9862 2.7388 2.7388 2.9503 2.9503 2.9817 2.9817 4.2128 4.2128 4.5441 4.5441 5.1077 5.1077 6.0394 6.0394 6.0800 6.0800 6.6837 6.6837 6.8051 6.8051 7.1595 7.1595 7.3889 7.3889 7.4371 7.4371 8.3151 8.3151 8.3896 8.3896 11.1904 11.1904 12.0001 12.0001 12.3384 12.3384 13.7044 13.7044 14.1476 14.1476 14.4377 14.4377 14.7781 14.7781 15.1905 15.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4036 ( 5584 PWs) bands (ev): -9.0294 -9.0294 -8.9862 -8.9862 -8.9397 -8.9397 -8.9162 -8.9162 -8.2188 -8.2188 -8.2177 -8.2177 -8.1736 -8.1736 -8.1708 -8.1708 -8.1365 -8.1365 -7.4644 -7.4644 -7.3472 -7.3472 -7.3223 -7.3223 -5.7275 -5.7275 -5.7228 -5.7228 -5.6973 -5.6973 -5.6710 -5.6710 -5.6480 -5.6480 -5.5990 -5.5990 -5.5446 -5.5446 -5.5363 -5.5363 -5.5215 -5.5215 -5.0564 -5.0564 -4.8997 -4.8997 -4.8689 -4.8689 0.6774 0.6774 2.7559 2.7559 2.7867 2.7867 3.2434 3.2434 4.3129 4.3129 4.6597 4.6597 5.6028 5.6028 5.9943 5.9943 6.0900 6.0900 6.7661 6.7661 6.8782 6.8782 7.1609 7.1609 7.4041 7.4041 7.8546 7.8546 7.9426 7.9426 8.4870 8.4870 11.2193 11.2193 11.3419 11.3419 11.8647 11.8647 13.6256 13.6256 14.3869 14.3869 14.5159 14.5159 14.6806 14.6806 14.7048 14.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165-0.0000 ( 5585 PWs) bands (ev): -9.0330 -9.0330 -9.0025 -9.0025 -8.9371 -8.9371 -8.9147 -8.9147 -8.2119 -8.2119 -8.2025 -8.2025 -8.1886 -8.1886 -8.1748 -8.1748 -8.0638 -8.0638 -7.5790 -7.5790 -7.3135 -7.3135 -7.2976 -7.2976 -5.7155 -5.7155 -5.7034 -5.7034 -5.6926 -5.6926 -5.6558 -5.6558 -5.6381 -5.6381 -5.6155 -5.6155 -5.5486 -5.5486 -5.5303 -5.5303 -5.5168 -5.5168 -5.2197 -5.2197 -4.8489 -4.8489 -4.8155 -4.8155 1.4426 1.4426 1.9734 1.9734 2.7893 2.7893 2.9221 2.9221 4.3395 4.3395 5.0450 5.0450 5.2188 5.2188 5.6058 5.6058 6.2599 6.2599 6.5209 6.5209 6.9602 6.9602 7.2520 7.2520 7.3745 7.3745 7.4285 7.4285 8.3791 8.3791 8.4610 8.4610 11.9575 11.9575 12.1829 12.1829 12.7580 12.7580 13.2874 13.2874 13.5128 13.5128 14.1555 14.1555 14.5203 14.5203 15.0572 15.0572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165 0.2018 ( 5611 PWs) bands (ev): -9.0242 -9.0242 -8.9884 -8.9884 -8.9265 -8.9265 -8.9043 -8.9043 -8.2119 -8.2119 -8.2005 -8.2005 -8.1881 -8.1881 -8.1709 -8.1709 -8.0649 -8.0649 -7.5865 -7.5865 -7.3234 -7.3234 -7.3110 -7.3110 -5.7156 -5.7156 -5.7025 -5.7025 -5.6911 -5.6911 -5.6496 -5.6496 -5.6388 -5.6388 -5.6106 -5.6106 -5.5570 -5.5570 -5.5416 -5.5416 -5.5268 -5.5268 -5.2227 -5.2227 -4.8591 -4.8591 -4.8386 -4.8386 0.9732 0.9732 1.9515 1.9515 2.8614 2.8614 3.2402 3.2402 4.4214 4.4214 5.1805 5.1805 5.4032 5.4032 5.7015 5.7015 6.4542 6.4542 6.6281 6.6281 6.9413 6.9413 7.2517 7.2517 7.4562 7.4562 7.5267 7.5267 8.3482 8.3482 8.4713 8.4713 11.1925 11.1925 11.9751 11.9751 12.3400 12.3400 13.2074 13.2074 13.5778 13.5778 14.0176 14.0176 14.8452 14.8452 14.9405 14.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2165-0.4036 ( 5598 PWs) bands (ev): -9.0153 -9.0153 -8.9738 -8.9738 -8.9160 -8.9160 -8.8937 -8.8937 -8.2120 -8.2120 -8.1985 -8.1985 -8.1871 -8.1871 -8.1668 -8.1668 -8.0661 -8.0661 -7.5938 -7.5938 -7.3337 -7.3337 -7.3249 -7.3249 -5.7159 -5.7159 -5.7021 -5.7021 -5.6896 -5.6896 -5.6406 -5.6406 -5.6381 -5.6381 -5.6043 -5.6043 -5.5655 -5.5655 -5.5547 -5.5547 -5.5392 -5.5392 -5.2263 -5.2263 -4.8688 -4.8688 -4.8623 -4.8623 0.6997 0.6997 1.8341 1.8341 2.8653 2.8653 3.4701 3.4701 4.5089 4.5089 5.2891 5.2891 5.5638 5.5638 6.0581 6.0581 6.4155 6.4155 6.8883 6.8883 7.0479 7.0479 7.2087 7.2087 7.5865 7.5865 7.7202 7.7202 8.0459 8.0459 8.4356 8.4356 10.7941 10.7941 11.6069 11.6069 12.0379 12.0379 13.0448 13.0448 13.3583 13.3583 13.9825 13.9825 14.5491 14.5491 14.9273 14.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4331 0.0000 ( 5598 PWs) bands (ev): -9.0024 -9.0024 -9.0024 -9.0024 -8.9026 -8.9026 -8.9026 -8.9026 -8.1978 -8.1978 -8.1978 -8.1978 -8.1833 -8.1833 -8.1833 -8.1833 -7.8434 -7.8434 -7.8434 -7.8434 -7.3124 -7.3124 -7.3124 -7.3124 -5.6823 -5.6823 -5.6823 -5.6823 -5.6613 -5.6613 -5.6613 -5.6613 -5.6142 -5.6142 -5.6142 -5.6142 -5.5677 -5.5677 -5.5677 -5.5677 -5.4567 -5.4567 -5.4567 -5.4567 -4.8260 -4.8260 -4.8260 -4.8260 1.4968 1.4968 1.4968 1.4968 2.8390 2.8390 2.8390 2.8390 4.8614 4.8614 4.8614 4.8614 5.5103 5.5103 5.5103 5.5103 6.6724 6.6724 6.6724 6.6724 6.9753 6.9753 6.9753 6.9753 7.7558 7.7558 7.7558 7.7558 8.4000 8.4000 8.4000 8.4000 11.9092 11.9092 11.9092 11.9092 13.2962 13.2962 13.2962 13.2962 13.5482 13.5482 13.5482 13.5482 14.0832 14.0832 14.0832 14.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4331 0.2018 ( 5600 PWs) bands (ev): -8.9923 -8.9923 -8.9923 -8.9923 -8.8924 -8.8924 -8.8924 -8.8924 -8.1979 -8.1979 -8.1979 -8.1979 -8.1796 -8.1796 -8.1796 -8.1796 -7.8466 -7.8466 -7.8466 -7.8466 -7.3226 -7.3226 -7.3226 -7.3226 -5.6845 -5.6845 -5.6845 -5.6845 -5.6550 -5.6550 -5.6550 -5.6550 -5.6179 -5.6179 -5.6179 -5.6179 -5.5733 -5.5733 -5.5733 -5.5733 -5.4595 -5.4595 -5.4595 -5.4595 -4.8439 -4.8439 -4.8439 -4.8439 1.2177 1.2177 1.2177 1.2177 3.0389 3.0389 3.0389 3.0389 4.9395 4.9395 4.9395 4.9395 5.8805 5.8805 5.8805 5.8805 6.7068 6.7068 6.7068 6.7068 6.9397 6.9397 6.9397 6.9397 7.8422 7.8422 7.8422 7.8422 8.3427 8.3427 8.3427 8.3427 11.6870 11.6870 11.6870 11.6870 12.5383 12.5383 12.5383 12.5383 13.2416 13.2416 13.2416 13.2416 14.5781 14.5781 14.5781 14.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4331-0.4036 ( 5616 PWs) bands (ev): -8.9820 -8.9820 -8.9820 -8.9820 -8.8822 -8.8822 -8.8822 -8.8822 -8.1981 -8.1981 -8.1981 -8.1981 -8.1754 -8.1754 -8.1754 -8.1754 -7.8499 -7.8499 -7.8499 -7.8499 -7.3332 -7.3332 -7.3332 -7.3332 -5.6881 -5.6881 -5.6881 -5.6881 -5.6453 -5.6453 -5.6453 -5.6453 -5.6215 -5.6215 -5.6215 -5.6215 -5.5804 -5.5804 -5.5804 -5.5804 -5.4629 -5.4629 -5.4629 -5.4629 -4.8619 -4.8619 -4.8619 -4.8619 1.0122 1.0122 1.0122 1.0122 3.1457 3.1457 3.1457 3.1457 5.0131 5.0131 5.0131 5.0131 6.3320 6.3320 6.3320 6.3320 6.7973 6.7973 6.7973 6.7973 6.9658 6.9658 6.9658 6.9658 7.9530 7.9530 7.9530 7.9530 8.0736 8.0736 8.0736 8.0736 11.4775 11.4775 11.4775 11.4775 12.1235 12.1235 12.1235 12.1235 12.9814 12.9814 12.9814 12.9814 14.5591 14.5591 14.5591 14.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 5605 PWs) bands (ev): -9.0180 -9.0180 -8.9775 -8.9775 -8.9269 -8.9269 -8.8926 -8.8926 -8.2219 -8.2219 -8.2100 -8.2100 -8.1790 -8.1790 -8.1747 -8.1747 -8.0905 -8.0905 -7.4818 -7.4818 -7.3569 -7.3569 -7.3124 -7.3124 -5.7194 -5.7194 -5.7125 -5.7125 -5.6968 -5.6968 -5.6740 -5.6740 -5.6399 -5.6399 -5.6137 -5.6137 -5.5414 -5.5414 -5.5259 -5.5259 -5.4975 -5.4975 -5.0676 -5.0676 -4.9832 -4.9832 -4.8773 -4.8773 1.4987 1.4987 2.2149 2.2149 2.2881 2.2881 2.4958 2.4958 4.4230 4.4230 4.8339 4.8339 5.2269 5.2269 6.2358 6.2358 6.4998 6.4998 6.6356 6.6356 6.8613 6.8613 6.8840 6.8840 7.2105 7.2105 7.8645 7.8645 7.9871 7.9871 8.4451 8.4451 11.9566 11.9566 12.4425 12.4425 12.6950 12.6950 13.2611 13.2611 13.5618 13.5618 14.5862 14.5862 14.6652 14.6652 15.2784 15.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2018 ( 5599 PWs) bands (ev): -9.0104 -9.0104 -8.9648 -8.9648 -8.9150 -8.9150 -8.8808 -8.8808 -8.2209 -8.2209 -8.2105 -8.2105 -8.1787 -8.1787 -8.1719 -8.1719 -8.0905 -8.0905 -7.4904 -7.4904 -7.3667 -7.3667 -7.3224 -7.3224 -5.7192 -5.7192 -5.7124 -5.7124 -5.6994 -5.6994 -5.6705 -5.6705 -5.6334 -5.6334 -5.6085 -5.6085 -5.5501 -5.5501 -5.5349 -5.5349 -5.5083 -5.5083 -5.0704 -5.0704 -4.9925 -4.9925 -4.9030 -4.9030 0.9865 0.9865 2.2288 2.2288 2.4349 2.4349 2.7394 2.7394 4.4361 4.4361 5.1229 5.1229 5.3245 5.3245 6.2098 6.2098 6.4542 6.4542 6.6911 6.6911 6.9175 6.9175 7.0387 7.0387 7.4883 7.4883 7.9642 7.9642 8.0689 8.0689 8.3594 8.3594 11.4050 11.4050 11.9899 11.9899 12.3692 12.3692 13.1255 13.1255 13.6909 13.6909 14.3630 14.3630 14.8514 14.8514 15.1013 15.1013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4036 ( 5602 PWs) bands (ev): -9.0026 -9.0026 -8.9524 -8.9524 -8.9029 -8.9029 -8.8687 -8.8687 -8.2198 -8.2198 -8.2113 -8.2113 -8.1783 -8.1783 -8.1692 -8.1692 -8.0905 -8.0905 -7.4986 -7.4986 -7.3769 -7.3769 -7.3331 -7.3331 -5.7192 -5.7192 -5.7126 -5.7126 -5.7024 -5.7024 -5.6671 -5.6671 -5.6215 -5.6215 -5.6043 -5.6043 -5.5588 -5.5588 -5.5459 -5.5459 -5.5206 -5.5206 -5.0737 -5.0737 -5.0007 -5.0007 -4.9300 -4.9300 0.7056 0.7056 2.1748 2.1748 2.3759 2.3759 2.9747 2.9747 4.5272 4.5272 5.1532 5.1532 5.7077 5.7077 6.1967 6.1967 6.6202 6.6202 6.7589 6.7589 6.9418 6.9418 7.0521 7.0521 7.8566 7.8566 7.9028 7.9028 8.0508 8.0508 8.3297 8.3297 11.3470 11.3470 11.5358 11.5358 11.8445 11.8445 12.9032 12.9032 13.4068 13.4068 14.2110 14.2110 14.7642 14.7642 14.8076 14.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2165-0.0000 ( 5597 PWs) bands (ev): -9.0028 -9.0028 -8.9621 -8.9621 -8.9097 -8.9097 -8.8675 -8.8675 -8.2112 -8.2112 -8.2050 -8.2050 -8.1852 -8.1852 -8.1755 -8.1755 -8.0190 -8.0190 -7.5832 -7.5832 -7.3674 -7.3674 -7.3121 -7.3121 -5.7139 -5.7139 -5.7016 -5.7016 -5.6925 -5.6925 -5.6488 -5.6488 -5.6285 -5.6285 -5.5978 -5.5978 -5.5647 -5.5647 -5.5476 -5.5476 -5.5144 -5.5144 -5.2080 -5.2080 -4.9738 -4.9738 -4.8762 -4.8762 1.3563 1.3563 1.8538 1.8538 2.3346 2.3346 2.5068 2.5068 4.8816 4.8816 5.0046 5.0046 5.2945 5.2945 6.1410 6.1410 6.4320 6.4320 6.8853 6.8853 6.9901 6.9901 7.1345 7.1345 7.3793 7.3793 7.8382 7.8382 8.1514 8.1514 8.3870 8.3870 11.8325 11.8325 12.0544 12.0544 12.5993 12.5993 13.0002 13.0002 13.3256 13.3256 14.1282 14.1282 14.6323 14.6323 15.0877 15.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2165 0.2018 ( 5592 PWs) bands (ev): -8.9951 -8.9951 -8.9510 -8.9510 -8.8998 -8.8998 -8.8555 -8.8555 -8.2107 -8.2107 -8.2048 -8.2048 -8.1845 -8.1845 -8.1724 -8.1724 -8.0198 -8.0198 -7.5900 -7.5900 -7.3747 -7.3747 -7.3210 -7.3210 -5.7162 -5.7162 -5.7008 -5.7008 -5.6955 -5.6955 -5.6407 -5.6407 -5.6228 -5.6228 -5.5985 -5.5985 -5.5695 -5.5695 -5.5540 -5.5540 -5.5240 -5.5240 -5.2143 -5.2143 -4.9842 -4.9842 -4.8997 -4.8997 0.9658 0.9658 1.8134 1.8134 2.3085 2.3085 2.7813 2.7813 4.9073 4.9073 5.1387 5.1387 5.5918 5.5918 6.3148 6.3148 6.5337 6.5337 6.8611 6.8611 7.0910 7.0910 7.2711 7.2711 7.4687 7.4687 7.8494 7.8494 8.2110 8.2110 8.3602 8.3602 11.2774 11.2774 11.6859 11.6859 11.8719 11.8719 12.9317 12.9317 13.4725 13.4725 14.3279 14.3279 14.7919 14.7919 15.1237 15.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2165-0.4036 ( 5610 PWs) bands (ev): -8.9874 -8.9874 -8.9398 -8.9398 -8.8899 -8.8899 -8.8433 -8.8433 -8.2103 -8.2103 -8.2045 -8.2045 -8.1837 -8.1837 -8.1692 -8.1692 -8.0205 -8.0205 -7.5967 -7.5967 -7.3822 -7.3822 -7.3305 -7.3305 -5.7189 -5.7189 -5.7015 -5.7015 -5.6971 -5.6971 -5.6303 -5.6303 -5.6159 -5.6159 -5.5992 -5.5992 -5.5739 -5.5739 -5.5623 -5.5623 -5.5340 -5.5340 -5.2215 -5.2215 -4.9941 -4.9941 -4.9238 -4.9238 0.7214 0.7214 1.7254 1.7254 2.2753 2.2753 2.9441 2.9441 4.9989 4.9989 5.1456 5.1456 6.1001 6.1001 6.4009 6.4009 6.6052 6.6052 6.9952 6.9952 7.1533 7.1533 7.3586 7.3586 7.7083 7.7083 7.8635 7.8635 8.0804 8.0804 8.3210 8.3210 10.9401 10.9401 11.2942 11.2942 11.5192 11.5192 12.3591 12.3591 13.5065 13.5065 14.4762 14.4762 14.7429 14.7429 15.3722 15.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4331 0.0000 ( 5618 PWs) bands (ev): -8.9799 -8.9799 -8.9551 -8.9551 -8.8890 -8.8890 -8.8469 -8.8469 -8.2006 -8.2006 -8.1957 -8.1957 -8.1894 -8.1894 -8.1797 -8.1797 -7.8259 -7.8259 -7.8030 -7.8030 -7.3634 -7.3634 -7.3311 -7.3311 -5.6999 -5.6999 -5.6825 -5.6825 -5.6698 -5.6698 -5.6581 -5.6581 -5.6118 -5.6118 -5.6036 -5.6036 -5.5731 -5.5731 -5.5728 -5.5728 -5.4413 -5.4413 -5.4209 -5.4209 -4.9422 -4.9422 -4.9093 -4.9093 1.4060 1.4060 1.4104 1.4104 2.4242 2.4242 2.4283 2.4283 5.2432 5.2432 5.2658 5.2658 5.5329 5.5329 5.6138 5.6138 6.8181 6.8181 6.8603 6.8603 7.2242 7.2242 7.3774 7.3774 7.7459 7.7459 7.7832 7.7832 8.1876 8.1876 8.2892 8.2892 11.5822 11.5822 11.8150 11.8150 12.2951 12.2951 12.4701 12.4701 13.7590 13.7590 13.8137 13.8137 14.7380 14.7380 14.9393 14.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4331 0.2018 ( 5616 PWs) bands (ev): -8.9721 -8.9721 -8.9457 -8.9457 -8.8806 -8.8806 -8.8355 -8.8355 -8.2018 -8.2018 -8.1947 -8.1947 -8.1876 -8.1876 -8.1763 -8.1763 -7.8295 -7.8295 -7.8045 -7.8045 -7.3703 -7.3703 -7.3376 -7.3376 -5.7063 -5.7063 -5.6828 -5.6828 -5.6685 -5.6685 -5.6543 -5.6543 -5.6090 -5.6090 -5.6025 -5.6025 -5.5746 -5.5746 -5.5746 -5.5746 -5.4471 -5.4471 -5.4288 -5.4288 -4.9567 -4.9567 -4.9309 -4.9309 1.1791 1.1791 1.1829 1.1829 2.5228 2.5228 2.5297 2.5297 5.2975 5.2975 5.3139 5.3139 5.9330 5.9330 6.0351 6.0351 6.8564 6.8564 6.8920 6.8920 7.2668 7.2668 7.4238 7.4238 7.7842 7.7842 7.8196 7.8196 8.1706 8.1706 8.2888 8.2888 11.1489 11.1489 11.3105 11.3105 12.0364 12.0364 12.1475 12.1475 13.6209 13.6209 13.9032 13.9032 14.7226 14.7226 15.2053 15.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4331-0.4036 ( 5604 PWs) bands (ev): -8.9642 -8.9642 -8.9361 -8.9361 -8.8723 -8.8723 -8.8240 -8.8240 -8.2031 -8.2031 -8.1938 -8.1938 -8.1857 -8.1857 -8.1725 -8.1725 -7.8330 -7.8330 -7.8060 -7.8060 -7.3775 -7.3775 -7.3444 -7.3444 -5.7127 -5.7127 -5.6855 -5.6855 -5.6654 -5.6654 -5.6504 -5.6504 -5.6047 -5.6047 -5.6021 -5.6021 -5.5762 -5.5762 -5.5747 -5.5747 -5.4536 -5.4536 -5.4378 -5.4378 -4.9713 -4.9713 -4.9530 -4.9530 1.0051 1.0051 1.0080 1.0080 2.5669 2.5669 2.5823 2.5823 5.3389 5.3389 5.3643 5.3643 6.4252 6.4252 6.4998 6.4998 6.9697 6.9697 7.0043 7.0043 7.2933 7.2933 7.4422 7.4422 7.8229 7.8229 7.8820 7.8820 8.0408 8.0408 8.1786 8.1786 10.7561 10.7561 10.9386 10.9386 11.7306 11.7306 11.8133 11.8133 13.4821 13.4821 13.8402 13.8402 14.8459 14.8459 15.4425 15.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 5604 PWs) bands (ev): -8.9437 -8.9437 -8.9203 -8.9203 -8.8696 -8.8696 -8.8478 -8.8478 -8.2133 -8.2133 -8.2062 -8.2062 -8.1790 -8.1790 -8.1722 -8.1722 -7.9021 -7.9021 -7.6093 -7.6093 -7.4354 -7.4354 -7.3643 -7.3643 -5.6982 -5.6982 -5.6839 -5.6839 -5.6768 -5.6768 -5.6509 -5.6509 -5.6361 -5.6361 -5.6051 -5.6051 -5.5647 -5.5647 -5.5531 -5.5531 -5.4735 -5.4735 -5.2695 -5.2695 -5.0382 -5.0382 -4.9640 -4.9640 1.3939 1.3939 1.6407 1.6407 2.0639 2.0639 2.0771 2.0771 4.7790 4.7790 5.1770 5.1770 5.6364 5.6364 5.8706 5.8706 6.6230 6.6230 6.9411 6.9411 7.1998 7.1998 7.2800 7.2800 7.4824 7.4824 8.0822 8.0822 8.1122 8.1122 8.4057 8.4057 12.1820 12.1820 12.4765 12.4765 12.7565 12.7565 13.2205 13.2205 13.4843 13.4843 14.1122 14.1122 14.1691 14.1691 14.4213 14.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2018 ( 5624 PWs) bands (ev): -8.9366 -8.9366 -8.9118 -8.9118 -8.8597 -8.8597 -8.8367 -8.8367 -8.2128 -8.2128 -8.2066 -8.2066 -8.1793 -8.1793 -8.1700 -8.1700 -7.9023 -7.9023 -7.6115 -7.6115 -7.4424 -7.4424 -7.3703 -7.3703 -5.7016 -5.7016 -5.6903 -5.6903 -5.6794 -5.6794 -5.6455 -5.6455 -5.6330 -5.6330 -5.6014 -5.6014 -5.5674 -5.5674 -5.5515 -5.5515 -5.4799 -5.4799 -5.2735 -5.2735 -5.0561 -5.0561 -4.9860 -4.9860 1.0691 1.0691 1.4620 1.4620 2.1417 2.1417 2.3238 2.3238 4.7056 4.7056 5.4163 5.4163 5.7935 5.7935 6.1925 6.1925 6.6249 6.6249 6.8606 6.8606 7.3913 7.3913 7.4299 7.4299 7.6041 7.6041 8.0782 8.0782 8.1694 8.1694 8.3613 8.3613 11.7423 11.7423 12.0705 12.0705 12.1921 12.1921 12.6186 12.6186 13.3898 13.3898 14.0458 14.0458 14.2963 14.2963 14.8718 14.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4036 ( 5622 PWs) bands (ev): -8.9293 -8.9293 -8.9034 -8.9034 -8.8497 -8.8497 -8.8253 -8.8253 -8.2120 -8.2120 -8.2075 -8.2075 -8.1782 -8.1782 -8.1692 -8.1692 -7.9023 -7.9023 -7.6137 -7.6137 -7.4480 -7.4480 -7.3779 -7.3779 -5.7060 -5.7060 -5.6969 -5.6969 -5.6815 -5.6815 -5.6412 -5.6412 -5.6263 -5.6263 -5.5989 -5.5989 -5.5700 -5.5700 -5.5499 -5.5499 -5.4859 -5.4859 -5.2779 -5.2779 -5.0725 -5.0725 -5.0102 -5.0102 0.8595 0.8595 1.3315 1.3315 2.1703 2.1703 2.4472 2.4472 4.7439 4.7439 5.4282 5.4282 6.0587 6.0587 6.4217 6.4217 6.7861 6.7861 6.9331 6.9331 7.5033 7.5033 7.5514 7.5514 7.8779 7.8779 8.0320 8.0320 8.1440 8.1440 8.2434 8.2434 11.5427 11.5427 11.6524 11.6524 11.8528 11.8528 12.1266 12.1266 12.9103 12.9103 13.7770 13.7770 14.4276 14.4276 14.7309 14.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2165-0.0000 ( 5604 PWs) bands (ev): -8.9246 -8.9246 -8.9002 -8.9002 -8.8625 -8.8625 -8.8319 -8.8319 -8.2074 -8.2074 -8.2050 -8.2050 -8.1815 -8.1815 -8.1767 -8.1767 -7.8426 -7.8426 -7.5900 -7.5900 -7.4952 -7.4952 -7.3949 -7.3949 -5.7031 -5.7031 -5.6922 -5.6922 -5.6772 -5.6772 -5.6509 -5.6509 -5.6187 -5.6187 -5.6049 -5.6049 -5.5717 -5.5717 -5.5565 -5.5565 -5.4513 -5.4513 -5.2416 -5.2416 -5.1458 -5.1458 -5.0224 -5.0224 1.3211 1.3211 1.6506 1.6506 1.7651 1.7651 2.0071 2.0071 5.2355 5.2355 5.3878 5.3878 5.8552 5.8552 6.0096 6.0096 6.8359 6.8359 7.0206 7.0206 7.1588 7.1588 7.3016 7.3016 7.7075 7.7075 7.8901 7.8901 8.0287 8.0287 8.3465 8.3465 11.7576 11.7576 11.8797 11.8797 12.2194 12.2194 12.5173 12.5173 13.8312 13.8312 14.0932 14.0932 14.7143 14.7143 15.0132 15.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2165 0.2018 ( 5598 PWs) bands (ev): -8.9178 -8.9178 -8.8927 -8.8927 -8.8538 -8.8538 -8.8217 -8.8217 -8.2074 -8.2074 -8.2059 -8.2059 -8.1810 -8.1810 -8.1745 -8.1745 -7.8423 -7.8423 -7.5923 -7.5923 -7.4987 -7.4987 -7.3991 -7.3991 -5.7072 -5.7072 -5.6965 -5.6965 -5.6799 -5.6799 -5.6513 -5.6513 -5.6110 -5.6110 -5.5975 -5.5975 -5.5709 -5.5709 -5.5539 -5.5539 -5.4617 -5.4617 -5.2490 -5.2490 -5.1638 -5.1638 -5.0437 -5.0437 1.0694 1.0694 1.5129 1.5129 1.7751 1.7751 2.1286 2.1286 5.1825 5.1825 5.7521 5.7521 6.0546 6.0546 6.1768 6.1768 6.9466 6.9466 7.1127 7.1127 7.2417 7.2417 7.4138 7.4138 7.7830 7.7830 7.9410 7.9410 8.0339 8.0339 8.3410 8.3410 11.0662 11.0662 11.4201 11.4201 11.7492 11.7492 12.5546 12.5546 13.6304 13.6304 14.3629 14.3629 14.7463 14.7463 15.2529 15.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2165-0.4036 ( 5618 PWs) bands (ev): -8.9109 -8.9109 -8.8852 -8.8852 -8.8451 -8.8451 -8.8115 -8.8115 -8.2078 -8.2078 -8.2068 -8.2068 -8.1793 -8.1793 -8.1732 -8.1732 -7.8419 -7.8419 -7.5946 -7.5946 -7.5013 -7.5013 -7.4044 -7.4044 -5.7111 -5.7111 -5.7024 -5.7024 -5.6814 -5.6814 -5.6517 -5.6517 -5.6011 -5.6011 -5.5916 -5.5916 -5.5695 -5.5695 -5.5507 -5.5507 -5.4725 -5.4725 -5.2576 -5.2576 -5.1812 -5.1812 -5.0662 -5.0662 0.8920 0.8920 1.4087 1.4087 1.7497 1.7497 2.1860 2.1860 5.2344 5.2344 5.8744 5.8744 6.2158 6.2158 6.5454 6.5454 7.0617 7.0617 7.2267 7.2267 7.3101 7.3101 7.5582 7.5582 7.8257 7.8257 8.0380 8.0380 8.1733 8.1733 8.2273 8.2273 10.6216 10.6216 11.0813 11.0813 11.2283 11.2283 12.0973 12.0973 13.7738 13.7738 14.4378 14.4378 14.7231 14.7231 15.0013 15.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4331 0.0000 ( 5572 PWs) bands (ev): -8.8911 -8.8911 -8.8903 -8.8903 -8.8539 -8.8539 -8.8226 -8.8226 -8.2031 -8.2031 -8.1965 -8.1965 -8.1889 -8.1889 -8.1815 -8.1815 -7.6923 -7.6923 -7.6773 -7.6773 -7.4930 -7.4930 -7.4710 -7.4710 -5.7055 -5.7055 -5.6861 -5.6861 -5.6781 -5.6781 -5.6731 -5.6731 -5.6045 -5.6045 -5.5867 -5.5867 -5.5838 -5.5838 -5.5692 -5.5692 -5.3410 -5.3410 -5.3359 -5.3359 -5.1605 -5.1605 -5.1336 -5.1336 1.4048 1.4048 1.4067 1.4067 1.7682 1.7682 1.7712 1.7712 5.7120 5.7120 5.7422 5.7422 6.0086 6.0086 6.0719 6.0719 7.1076 7.1076 7.1534 7.1534 7.2228 7.2228 7.2900 7.2900 7.6730 7.6730 7.7083 7.7083 8.1343 8.1343 8.1600 8.1600 11.3699 11.3699 11.3708 11.3708 11.8227 11.8227 11.9927 11.9927 14.2500 14.2500 14.4902 14.4902 14.9086 14.9086 14.9979 14.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4331 0.2018 ( 5600 PWs) bands (ev): -8.8843 -8.8843 -8.8838 -8.8838 -8.8470 -8.8470 -8.8135 -8.8135 -8.2053 -8.2053 -8.1975 -8.1975 -8.1868 -8.1868 -8.1787 -8.1787 -7.6949 -7.6949 -7.6762 -7.6762 -7.4932 -7.4932 -7.4733 -7.4733 -5.7097 -5.7097 -5.6857 -5.6857 -5.6803 -5.6803 -5.6770 -5.6770 -5.5942 -5.5942 -5.5808 -5.5808 -5.5792 -5.5792 -5.5661 -5.5661 -5.3580 -5.3580 -5.3470 -5.3470 -5.1732 -5.1732 -5.1558 -5.1558 1.2751 1.2751 1.2757 1.2757 1.7382 1.7382 1.7448 1.7448 5.9201 5.9201 5.9552 5.9552 6.2621 6.2621 6.3302 6.3302 7.1647 7.1647 7.1783 7.1783 7.3182 7.3182 7.3482 7.3482 7.6777 7.6777 7.7337 7.7337 8.1571 8.1571 8.1962 8.1962 10.8890 10.8890 10.9169 10.9169 11.6003 11.6003 11.7196 11.7196 14.3498 14.3498 14.6230 14.6230 14.9309 14.9309 15.2184 15.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4331-0.4036 ( 5616 PWs) bands (ev): -8.8773 -8.8773 -8.8770 -8.8770 -8.8404 -8.8404 -8.8044 -8.8044 -8.2074 -8.2074 -8.1987 -8.1987 -8.1842 -8.1842 -8.1762 -8.1762 -7.6970 -7.6970 -7.6747 -7.6747 -7.4938 -7.4938 -7.4760 -7.4760 -5.7139 -5.7139 -5.6843 -5.6843 -5.6824 -5.6824 -5.6812 -5.6812 -5.5843 -5.5843 -5.5781 -5.5781 -5.5695 -5.5695 -5.5623 -5.5623 -5.3763 -5.3763 -5.3586 -5.3586 -5.1859 -5.1859 -5.1791 -5.1791 1.1647 1.1647 1.1655 1.1655 1.6994 1.6994 1.7088 1.7088 6.0915 6.0915 6.1070 6.1070 6.5930 6.5930 6.6398 6.6398 7.1788 7.1788 7.1926 7.1926 7.4203 7.4203 7.4348 7.4348 7.7197 7.7197 7.8173 7.8173 8.1849 8.1849 8.2428 8.2428 10.4391 10.4391 10.4847 10.4847 11.3066 11.3066 11.4173 11.4173 14.4319 14.4319 14.6436 14.6436 14.9215 14.9215 15.3995 15.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4174 ev ! total energy = -669.65385229 Ry Harris-Foulkes estimate = -669.65385229 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.34110679 Ry hartree contribution = 162.04579626 Ry xc contribution = -159.03672347 Ry ewald contribution = -464.32181829 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file PbO.save init_run : 2.21s CPU 2.29s WALL ( 1 calls) electrons : 99.01s CPU 100.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.91s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.87s CPU 87.03s WALL ( 14 calls) sum_band : 11.94s CPU 12.12s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 1.10s CPU 1.13s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 783 calls) cegterg : 82.91s CPU 83.95s WALL ( 378 calls) Called by sum_band: sum_band:bec : 1.97s CPU 1.96s WALL ( 378 calls) addusdens : 0.65s CPU 0.66s WALL ( 14 calls) Called by *egterg: h_psi : 46.44s CPU 47.17s WALL ( 1488 calls) s_psi : 6.37s CPU 6.28s WALL ( 1488 calls) g_psi : 0.12s CPU 0.11s WALL ( 1083 calls) cdiaghg : 21.09s CPU 21.24s WALL ( 1461 calls) cegterg:over : 3.71s CPU 3.66s WALL ( 1083 calls) cegterg:upda : 2.58s CPU 2.69s WALL ( 1083 calls) cegterg:last : 1.03s CPU 1.05s WALL ( 378 calls) cdiaghg:chol : 1.26s CPU 1.26s WALL ( 1461 calls) cdiaghg:inve : 0.87s CPU 0.94s WALL ( 1461 calls) cdiaghg:para : 1.52s CPU 1.65s WALL ( 2922 calls) Called by h_psi: h_psi:vloc : 38.33s CPU 38.94s WALL ( 1488 calls) h_psi:vnl : 7.86s CPU 8.01s WALL ( 1488 calls) add_vuspsi : 4.09s CPU 4.25s WALL ( 1488 calls) General routines calbec : 5.11s CPU 5.15s WALL ( 1866 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 42.68s CPU 43.34s WALL ( 457308 calls) interpolate : 0.08s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 16.16s CPU 16.33s WALL ( 457873 calls) PWSCF : 1m45.05s CPU 1m47.81s WALL This run was terminated on: 21: 3:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=