Program PWSCF v.5.1.1 starts on 16Jul2015 at 17: 5:59 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 43 12 3168 1391 215 Max 75 44 13 3173 1410 219 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 = 0.3000 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: /home/autes/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: /home/autes/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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.54 Mb ( 368, 96) NL pseudopotentials 0.54 Mb ( 184, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3171) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 368, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) 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 5.3 secs per-process dynamical memory: 59.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 14.8 secs total energy = -668.86889228 Ry Harris-Foulkes estimate = -670.31649191 Ry estimated scf accuracy < 3.22597354 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -669.61657593 Ry Harris-Foulkes estimate = -669.70859658 Ry estimated scf accuracy < 0.29169760 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.9 secs total energy = -669.64344954 Ry Harris-Foulkes estimate = -669.65492584 Ry estimated scf accuracy < 0.04580133 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 4.1 total cpu time spent up to now is 46.8 secs total energy = -669.64836765 Ry Harris-Foulkes estimate = -669.65743029 Ry estimated scf accuracy < 0.01998421 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 4.2 total cpu time spent up to now is 58.5 secs total energy = -669.65165507 Ry Harris-Foulkes estimate = -669.65522782 Ry estimated scf accuracy < 0.00803274 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.3 total cpu time spent up to now is 69.0 secs total energy = -669.65353438 Ry Harris-Foulkes estimate = -669.65406941 Ry estimated scf accuracy < 0.00139669 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 79.1 secs total energy = -669.65382542 Ry Harris-Foulkes estimate = -669.65383028 Ry estimated scf accuracy < 0.00001794 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 4.2 total cpu time spent up to now is 93.4 secs total energy = -669.65385003 Ry Harris-Foulkes estimate = -669.65385464 Ry estimated scf accuracy < 0.00001334 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 1.9 total cpu time spent up to now is 101.7 secs total energy = -669.65385127 Ry Harris-Foulkes estimate = -669.65385147 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 4.0 total cpu time spent up to now is 114.8 secs total energy = -669.65385227 Ry Harris-Foulkes estimate = -669.65385262 Ry estimated scf accuracy < 0.00000185 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -669.65385201 Ry Harris-Foulkes estimate = -669.65385232 Ry estimated scf accuracy < 0.00000071 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 133.5 secs total energy = -669.65385225 Ry Harris-Foulkes estimate = -669.65385236 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 141.2 secs total energy = -669.65385227 Ry Harris-Foulkes estimate = -669.65385228 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 3.6 total cpu time spent up to now is 152.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5617 PWs) bands (ev): -9.0458 -9.0458 -9.0225 -9.0225 -8.9622 -8.9622 -8.9359 -8.9359 -8.2219 -8.2219 -8.2155 -8.2155 -8.1798 -8.1798 -8.1721 -8.1721 -8.1390 -8.1390 -7.4473 -7.4473 -7.3135 -7.3135 -7.3001 -7.3001 -5.7321 -5.7321 -5.7236 -5.7236 -5.7042 -5.7042 -5.6743 -5.6743 -5.6505 -5.6505 -5.6228 -5.6228 -5.5187 -5.5187 -5.5099 -5.5099 -5.4918 -5.4918 -5.0543 -5.0543 -4.8582 -4.8582 -4.8435 -4.8435 1.5997 1.5997 2.2607 2.2607 2.7637 2.7637 3.1534 3.1534 4.1205 4.1205 4.4864 4.4864 4.7772 4.7772 5.9976 5.9976 6.1563 6.1563 6.5436 6.5436 6.8311 6.8311 7.0553 7.0553 7.1468 7.1468 7.4555 7.4555 8.1467 8.1467 8.4895 8.4895 11.9109 11.9109 12.3818 12.3818 12.6438 12.6438 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): -9.0378 -9.0378 -9.0045 -9.0045 -8.9510 -8.9510 -8.9261 -8.9261 -8.2207 -8.2207 -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 -5.7299 -5.7299 -5.7233 -5.7233 -5.7007 -5.7007 -5.6731 -5.6731 -5.6500 -5.6500 -5.6128 -5.6128 -5.5324 -5.5324 -5.5211 -5.5211 -5.5049 -5.5049 -5.0556 -5.0556 -4.8723 -4.8723 -4.8624 -4.8624 0.9862 0.9862 2.7387 2.7387 2.9503 2.9503 2.9817 2.9817 4.2128 4.2128 4.5441 4.5441 5.1076 5.1076 6.0394 6.0394 6.0800 6.0800 6.6836 6.6836 6.8050 6.8050 7.1594 7.1594 7.3889 7.3889 7.4371 7.4371 8.3151 8.3151 8.3896 8.3896 11.1904 11.1904 12.0000 12.0000 12.3384 12.3384 13.7043 13.7043 14.1476 14.1476 14.4377 14.4377 14.7781 14.7781 15.1904 15.1904 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): -9.0295 -9.0295 -8.9862 -8.9862 -8.9398 -8.9398 -8.9163 -8.9163 -8.2189 -8.2189 -8.2177 -8.2177 -8.1737 -8.1737 -8.1708 -8.1708 -8.1366 -8.1366 -7.4645 -7.4645 -7.3472 -7.3472 -7.3223 -7.3223 -5.7275 -5.7275 -5.7228 -5.7228 -5.6974 -5.6974 -5.6710 -5.6710 -5.6480 -5.6480 -5.5991 -5.5991 -5.5446 -5.5446 -5.5364 -5.5364 -5.5216 -5.5216 -5.0564 -5.0564 -4.8997 -4.8997 -4.8689 -4.8689 0.6774 0.6774 2.7559 2.7559 2.7866 2.7866 3.2433 3.2433 4.3129 4.3129 4.6597 4.6597 5.6028 5.6028 5.9942 5.9942 6.0899 6.0899 6.7661 6.7661 6.8782 6.8782 7.1609 7.1609 7.4040 7.4040 7.8546 7.8546 7.9425 7.9425 8.4870 8.4870 11.2193 11.2193 11.3418 11.3418 11.8647 11.8647 13.6256 13.6256 14.3869 14.3869 14.5159 14.5159 14.6805 14.6805 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 -9.0026 -9.0026 -8.9371 -8.9371 -8.9148 -8.9148 -8.2119 -8.2119 -8.2026 -8.2026 -8.1887 -8.1887 -8.1748 -8.1748 -8.0639 -8.0639 -7.5790 -7.5790 -7.3135 -7.3135 -7.2977 -7.2977 -5.7156 -5.7156 -5.7034 -5.7034 -5.6927 -5.6927 -5.6558 -5.6558 -5.6381 -5.6381 -5.6155 -5.6155 -5.5486 -5.5486 -5.5304 -5.5304 -5.5168 -5.5168 -5.2197 -5.2197 -4.8490 -4.8490 -4.8156 -4.8156 1.4426 1.4426 1.9734 1.9734 2.7893 2.7893 2.9221 2.9221 4.3394 4.3394 5.0450 5.0450 5.2187 5.2187 5.6057 5.6057 6.2599 6.2599 6.5209 6.5209 6.9601 6.9601 7.2520 7.2520 7.3744 7.3744 7.4285 7.4285 8.3791 8.3791 8.4610 8.4610 11.9575 11.9575 12.1829 12.1829 12.7579 12.7579 13.2874 13.2874 13.5127 13.5127 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 -8.9044 -8.9044 -8.2119 -8.2119 -8.2005 -8.2005 -8.1881 -8.1881 -8.1709 -8.1709 -8.0650 -8.0650 -7.5865 -7.5865 -7.3234 -7.3234 -7.3110 -7.3110 -5.7157 -5.7157 -5.7025 -5.7025 -5.6911 -5.6911 -5.6496 -5.6496 -5.6388 -5.6388 -5.6107 -5.6107 -5.5570 -5.5570 -5.5417 -5.5417 -5.5268 -5.5268 -5.2228 -5.2228 -4.8591 -4.8591 -4.8386 -4.8386 0.9732 0.9732 1.9515 1.9515 2.8614 2.8614 3.2401 3.2401 4.4214 4.4214 5.1805 5.1805 5.4031 5.4031 5.7015 5.7015 6.4541 6.4541 6.6280 6.6280 6.9413 6.9413 7.2517 7.2517 7.4561 7.4561 7.5267 7.5267 8.3481 8.3481 8.4713 8.4713 11.1925 11.1925 11.9750 11.9750 12.3399 12.3399 13.2074 13.2074 13.5778 13.5778 14.0176 14.0176 14.8451 14.8451 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): -9.0154 -9.0154 -8.9739 -8.9739 -8.9161 -8.9161 -8.8937 -8.8937 -8.2120 -8.2120 -8.1985 -8.1985 -8.1872 -8.1872 -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 -5.6407 -5.6407 -5.6382 -5.6382 -5.6043 -5.6043 -5.5655 -5.5655 -5.5548 -5.5548 -5.5392 -5.5392 -5.2263 -5.2263 -4.8689 -4.8689 -4.8623 -4.8623 0.6997 0.6997 1.8341 1.8341 2.8653 2.8653 3.4701 3.4701 4.5088 4.5088 5.2891 5.2891 5.5638 5.5638 6.0581 6.0581 6.4154 6.4154 6.8882 6.8882 7.0479 7.0479 7.2087 7.2087 7.5864 7.5864 7.7202 7.7202 8.0459 8.0459 8.4356 8.4356 10.7940 10.7940 11.6069 11.6069 12.0379 12.0379 13.0447 13.0447 13.3583 13.3583 13.9825 13.9825 14.5490 14.5490 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): -9.0025 -9.0025 -9.0025 -9.0025 -8.9026 -8.9026 -8.9026 -8.9026 -8.1978 -8.1978 -8.1978 -8.1978 -8.1833 -8.1833 -8.1833 -8.1833 -7.8435 -7.8435 -7.8435 -7.8435 -7.3125 -7.3125 -7.3125 -7.3125 -5.6823 -5.6823 -5.6823 -5.6823 -5.6613 -5.6613 -5.6613 -5.6613 -5.6143 -5.6143 -5.6143 -5.6143 -5.5677 -5.5677 -5.5677 -5.5677 -5.4567 -5.4567 -5.4567 -5.4567 -4.8261 -4.8261 -4.8261 -4.8261 1.4968 1.4968 1.4968 1.4968 2.8389 2.8389 2.8389 2.8389 4.8614 4.8614 4.8614 4.8614 5.5103 5.5103 5.5103 5.5103 6.6723 6.6723 6.6723 6.6723 6.9753 6.9753 6.9753 6.9753 7.7558 7.7558 7.7558 7.7558 8.3999 8.3999 8.3999 8.3999 11.9092 11.9092 11.9092 11.9092 13.2962 13.2962 13.2962 13.2962 13.5481 13.5481 13.5481 13.5481 14.0831 14.0831 14.0831 14.0831 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): -8.9924 -8.9924 -8.9924 -8.9924 -8.8925 -8.8925 -8.8925 -8.8925 -8.1979 -8.1979 -8.1979 -8.1979 -8.1796 -8.1796 -8.1796 -8.1796 -7.8467 -7.8467 -7.8467 -7.8467 -7.3226 -7.3226 -7.3226 -7.3226 -5.6845 -5.6845 -5.6845 -5.6845 -5.6551 -5.6551 -5.6551 -5.6551 -5.6180 -5.6180 -5.6180 -5.6180 -5.5733 -5.5733 -5.5733 -5.5733 -5.4595 -5.4595 -5.4595 -5.4595 -4.8439 -4.8439 -4.8439 -4.8439 1.2176 1.2176 1.2176 1.2176 3.0389 3.0389 3.0389 3.0389 4.9394 4.9394 4.9394 4.9394 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): -8.9821 -8.9821 -8.9821 -8.9821 -8.8823 -8.8823 -8.8823 -8.8823 -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 -4.8620 -4.8620 -4.8620 -4.8620 1.0121 1.0121 1.0121 1.0121 3.1456 3.1456 3.1456 3.1456 5.0131 5.0131 5.0131 5.0131 6.3319 6.3319 6.3319 6.3319 6.7972 6.7972 6.7972 6.7972 6.9658 6.9658 6.9658 6.9658 7.9530 7.9530 7.9530 7.9530 8.0735 8.0735 8.0735 8.0735 11.4775 11.4775 11.4775 11.4775 12.1234 12.1234 12.1234 12.1234 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 -7.3125 -7.3125 -5.7194 -5.7194 -5.7125 -5.7125 -5.6968 -5.6968 -5.6740 -5.6740 -5.6399 -5.6399 -5.6137 -5.6137 -5.5415 -5.5415 -5.5259 -5.5259 -5.4975 -5.4975 -5.0677 -5.0677 -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 4.8338 4.8338 5.2269 5.2269 6.2358 6.2358 6.4997 6.4997 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 12.6949 12.6949 13.2611 13.2611 13.5618 13.5618 14.5861 14.5861 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 -8.9151 -8.9151 -8.8809 -8.8809 -8.2210 -8.2210 -8.2106 -8.2106 -8.1787 -8.1787 -8.1720 -8.1720 -8.0906 -8.0906 -7.4904 -7.4904 -7.3668 -7.3668 -7.3225 -7.3225 -5.7193 -5.7193 -5.7125 -5.7125 -5.6994 -5.6994 -5.6706 -5.6706 -5.6334 -5.6334 -5.6085 -5.6085 -5.5502 -5.5502 -5.5350 -5.5350 -5.5084 -5.5084 -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 6.4541 6.4541 6.6911 6.6911 6.9175 6.9175 7.0387 7.0387 7.4883 7.4883 7.9641 7.9641 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 -8.1784 -8.1784 -8.1692 -8.1692 -8.0905 -8.0905 -7.4987 -7.4987 -7.3770 -7.3770 -7.3331 -7.3331 -5.7192 -5.7192 -5.7126 -5.7126 -5.7025 -5.7025 -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 2.9746 2.9746 4.5271 4.5271 5.1532 5.1532 5.7077 5.7077 6.1966 6.1966 6.6202 6.6202 6.7589 6.7589 6.9418 6.9418 7.0520 7.0520 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 12.9031 12.9031 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 -8.0191 -8.0191 -7.5832 -7.5832 -7.3674 -7.3674 -7.3121 -7.3121 -5.7140 -5.7140 -5.7016 -5.7016 -5.6925 -5.6925 -5.6489 -5.6489 -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 4.8815 4.8815 5.0046 5.0046 5.2945 5.2945 6.1409 6.1409 6.4320 6.4320 6.8852 6.8852 6.9901 6.9901 7.1345 7.1345 7.3792 7.3792 7.8382 7.8382 8.1514 8.1514 8.3870 8.3870 11.8325 11.8325 12.0543 12.0543 12.5993 12.5993 13.0002 13.0002 13.3256 13.3256 14.1281 14.1281 14.6323 14.6323 15.0876 15.0876 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): -8.9952 -8.9952 -8.9510 -8.9510 -8.8999 -8.8999 -8.8556 -8.8556 -8.2107 -8.2107 -8.2048 -8.2048 -8.1845 -8.1845 -8.1724 -8.1724 -8.0198 -8.0198 -7.5901 -7.5901 -7.3747 -7.3747 -7.3211 -7.3211 -5.7162 -5.7162 -5.7008 -5.7008 -5.6955 -5.6955 -5.6408 -5.6408 -5.6228 -5.6228 -5.5985 -5.5985 -5.5695 -5.5695 -5.5541 -5.5541 -5.5240 -5.5240 -5.2144 -5.2144 -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 5.5917 5.5917 6.3148 6.3148 6.5336 6.5336 6.8611 6.8611 7.0910 7.0910 7.2710 7.2710 7.4687 7.4687 7.8494 7.8494 8.2110 8.2110 8.3601 8.3601 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 -8.9399 -8.9399 -8.8900 -8.8900 -8.8433 -8.8433 -8.2104 -8.2104 -8.2046 -8.2046 -8.1837 -8.1837 -8.1692 -8.1692 -8.0206 -8.0206 -7.5967 -7.5967 -7.3823 -7.3823 -7.3305 -7.3305 -5.7189 -5.7189 -5.7015 -5.7015 -5.6971 -5.6971 -5.6303 -5.6303 -5.6160 -5.6160 -5.5992 -5.5992 -5.5739 -5.5739 -5.5623 -5.5623 -5.5340 -5.5340 -5.2215 -5.2215 -4.9941 -4.9941 -4.9239 -4.9239 0.7214 0.7214 1.7254 1.7254 2.2753 2.2753 2.9441 2.9441 4.9989 4.9989 5.1455 5.1455 6.1000 6.1000 6.4009 6.4009 6.6051 6.6051 6.9951 6.9951 7.1533 7.1533 7.3585 7.3585 7.7083 7.7083 7.8635 7.8635 8.0804 8.0804 8.3210 8.3210 10.9401 10.9401 11.2941 11.2941 11.5192 11.5192 12.3591 12.3591 13.5065 13.5065 14.4761 14.4761 14.7429 14.7429 15.3723 15.3723 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): -8.9800 -8.9800 -8.9551 -8.9551 -8.8890 -8.8890 -8.8469 -8.8469 -8.2006 -8.2006 -8.1958 -8.1958 -8.1894 -8.1894 -8.1798 -8.1798 -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 -5.6582 -5.6582 -5.6119 -5.6119 -5.6037 -5.6037 -5.5731 -5.5731 -5.5728 -5.5728 -5.4414 -5.4414 -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 7.3773 7.3773 7.7458 7.7458 7.7832 7.7832 8.1876 8.1876 8.2891 8.2891 11.5822 11.5822 11.8150 11.8150 12.2950 12.2950 12.4701 12.4701 13.7590 13.7590 13.8137 13.8137 14.7379 14.7379 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): -8.9722 -8.9722 -8.9458 -8.9458 -8.8807 -8.8807 -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 -5.6026 -5.6026 -5.5747 -5.5747 -5.5746 -5.5746 -5.4472 -5.4472 -5.4289 -5.4289 -4.9568 -4.9568 -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 7.2667 7.2667 7.4238 7.4238 7.7842 7.7842 7.8195 7.8195 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 14.7225 14.7225 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 -8.9362 -8.9362 -8.8724 -8.8724 -8.8240 -8.8240 -8.2031 -8.2031 -8.1938 -8.1938 -8.1857 -8.1857 -8.1726 -8.1726 -7.8330 -7.8330 -7.8060 -7.8060 -7.3775 -7.3775 -7.3445 -7.3445 -5.7127 -5.7127 -5.6855 -5.6855 -5.6654 -5.6654 -5.6504 -5.6504 -5.6048 -5.6048 -5.6021 -5.6021 -5.5762 -5.5762 -5.5747 -5.5747 -5.4536 -5.4536 -5.4379 -5.4379 -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 7.4421 7.4421 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 11.8132 11.8132 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): -8.9438 -8.9438 -8.9203 -8.9203 -8.8697 -8.8697 -8.8479 -8.8479 -8.2133 -8.2133 -8.2062 -8.2062 -8.1791 -8.1791 -8.1722 -8.1722 -7.9022 -7.9022 -7.6093 -7.6093 -7.4354 -7.4354 -7.3643 -7.3643 -5.6982 -5.6982 -5.6840 -5.6840 -5.6768 -5.6768 -5.6509 -5.6509 -5.6361 -5.6361 -5.6051 -5.6051 -5.5648 -5.5648 -5.5532 -5.5532 -5.4735 -5.4735 -5.2696 -5.2696 -5.0382 -5.0382 -4.9641 -4.9641 1.3939 1.3939 1.6407 1.6407 2.0638 2.0638 2.0770 2.0770 4.7789 4.7789 5.1769 5.1769 5.6364 5.6364 5.8706 5.8706 6.6229 6.6229 6.9410 6.9410 7.1998 7.1998 7.2800 7.2800 7.4823 7.4823 8.0822 8.0822 8.1122 8.1122 8.4057 8.4057 12.1819 12.1819 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 -8.9119 -8.9119 -8.8598 -8.8598 -8.8367 -8.8367 -8.2129 -8.2129 -8.2066 -8.2066 -8.1793 -8.1793 -8.1701 -8.1701 -7.9023 -7.9023 -7.6115 -7.6115 -7.4425 -7.4425 -7.3703 -7.3703 -5.7016 -5.7016 -5.6903 -5.6903 -5.6794 -5.6794 -5.6455 -5.6455 -5.6331 -5.6331 -5.6014 -5.6014 -5.5674 -5.5674 -5.5516 -5.5516 -5.4799 -5.4799 -5.2735 -5.2735 -5.0562 -5.0562 -4.9860 -4.9860 1.0691 1.0691 1.4620 1.4620 2.1416 2.1416 2.3237 2.3237 4.7055 4.7055 5.4162 5.4162 5.7934 5.7934 6.1925 6.1925 6.6249 6.6249 6.8606 6.8606 7.3912 7.3912 7.4299 7.4299 7.6040 7.6040 8.0782 8.0782 8.1694 8.1694 8.3613 8.3613 11.7423 11.7423 12.0705 12.0705 12.1921 12.1921 12.6185 12.6185 13.3898 13.3898 14.0458 14.0458 14.2962 14.2962 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): -8.9294 -8.9294 -8.9035 -8.9035 -8.8498 -8.8498 -8.8253 -8.8253 -8.2120 -8.2120 -8.2076 -8.2076 -8.1782 -8.1782 -8.1693 -8.1693 -7.9024 -7.9024 -7.6138 -7.6138 -7.4480 -7.4480 -7.3780 -7.3780 -5.7061 -5.7061 -5.6969 -5.6969 -5.6816 -5.6816 -5.6412 -5.6412 -5.6263 -5.6263 -5.5990 -5.5990 -5.5701 -5.5701 -5.5500 -5.5500 -5.4859 -5.4859 -5.2780 -5.2780 -5.0726 -5.0726 -5.0103 -5.0103 0.8595 0.8595 1.3314 1.3314 2.1703 2.1703 2.4471 2.4471 4.7439 4.7439 5.4281 5.4281 6.0587 6.0587 6.4217 6.4217 6.7861 6.7861 6.9330 6.9330 7.5032 7.5032 7.5514 7.5514 7.8779 7.8779 8.0320 8.0320 8.1440 8.1440 8.2434 8.2434 11.5427 11.5427 11.6523 11.6523 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 -8.2075 -8.2075 -8.2051 -8.2051 -8.1815 -8.1815 -8.1767 -8.1767 -7.8426 -7.8426 -7.5900 -7.5900 -7.4952 -7.4952 -7.3950 -7.3950 -5.7032 -5.7032 -5.6922 -5.6922 -5.6772 -5.6772 -5.6510 -5.6510 -5.6187 -5.6187 -5.6049 -5.6049 -5.5717 -5.5717 -5.5565 -5.5565 -5.4514 -5.4514 -5.2416 -5.2416 -5.1458 -5.1458 -5.0224 -5.0224 1.3211 1.3211 1.6506 1.6506 1.7650 1.7650 2.0070 2.0070 5.2355 5.2355 5.3878 5.3878 5.8552 5.8552 6.0095 6.0095 6.8359 6.8359 7.0205 7.0205 7.1587 7.1587 7.3015 7.3015 7.7075 7.7075 7.8900 7.8900 8.0287 8.0287 8.3464 8.3464 11.7575 11.7575 11.8797 11.8797 12.2194 12.2194 12.5172 12.5172 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): -8.9179 -8.9179 -8.8927 -8.8927 -8.8539 -8.8539 -8.8217 -8.8217 -8.2075 -8.2075 -8.2059 -8.2059 -8.1811 -8.1811 -8.1745 -8.1745 -7.8423 -7.8423 -7.5923 -7.5923 -7.4987 -7.4987 -7.3992 -7.3992 -5.7073 -5.7073 -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 -5.4618 -5.4618 -5.2490 -5.2490 -5.1638 -5.1638 -5.0438 -5.0438 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 7.1126 7.1126 7.2417 7.2417 7.4138 7.4138 7.7829 7.7829 7.9410 7.9410 8.0339 8.0339 8.3409 8.3409 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 -8.8452 -8.8452 -8.8115 -8.8115 -8.2078 -8.2078 -8.2069 -8.2069 -8.1794 -8.1794 -8.1732 -8.1732 -7.8419 -7.8419 -7.5946 -7.5946 -7.5014 -7.5014 -7.4045 -7.4045 -5.7111 -5.7111 -5.7025 -5.7025 -5.6815 -5.6815 -5.6518 -5.6518 -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 7.2266 7.2266 7.3100 7.3100 7.5582 7.5582 7.8257 7.8257 8.0379 8.0379 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 -8.8904 -8.8904 -8.8539 -8.8539 -8.8227 -8.8227 -8.2031 -8.2031 -8.1965 -8.1965 -8.1890 -8.1890 -8.1815 -8.1815 -7.6924 -7.6924 -7.6773 -7.6773 -7.4930 -7.4930 -7.4711 -7.4711 -5.7055 -5.7055 -5.6861 -5.6861 -5.6781 -5.6781 -5.6731 -5.6731 -5.6045 -5.6045 -5.5867 -5.5867 -5.5839 -5.5839 -5.5692 -5.5692 -5.3410 -5.3410 -5.3360 -5.3360 -5.1605 -5.1605 -5.1336 -5.1336 1.4047 1.4047 1.4066 1.4066 1.7682 1.7682 1.7712 1.7712 5.7119 5.7119 5.7422 5.7422 6.0085 6.0085 6.0719 6.0719 7.1075 7.1075 7.1534 7.1534 7.2227 7.2227 7.2900 7.2900 7.6730 7.6730 7.7083 7.7083 8.1342 8.1342 8.1600 8.1600 11.3699 11.3699 11.3708 11.3708 11.8227 11.8227 11.9926 11.9926 14.2500 14.2500 14.4902 14.4902 14.9085 14.9085 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 -8.8471 -8.8471 -8.8135 -8.8135 -8.2053 -8.2053 -8.1976 -8.1976 -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 1.2756 1.2756 1.7382 1.7382 1.7448 1.7448 5.9201 5.9201 5.9552 5.9552 6.2621 6.2621 6.3302 6.3302 7.1646 7.1646 7.1782 7.1782 7.3181 7.3181 7.3482 7.3482 7.6777 7.6777 7.7336 7.7336 8.1571 8.1571 8.1961 8.1961 10.8890 10.8890 10.9168 10.9168 11.6003 11.6003 11.7195 11.7195 14.3497 14.3497 14.6230 14.6230 14.9309 14.9309 15.2183 15.2183 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): -8.8774 -8.8774 -8.8771 -8.8771 -8.8405 -8.8405 -8.8044 -8.8044 -8.2075 -8.2075 -8.1987 -8.1987 -8.1843 -8.1843 -8.1762 -8.1762 -7.6971 -7.6971 -7.6748 -7.6748 -7.4938 -7.4938 -7.4760 -7.4760 -5.7139 -5.7139 -5.6843 -5.6843 -5.6824 -5.6824 -5.6813 -5.6813 -5.5843 -5.5843 -5.5782 -5.5782 -5.5695 -5.5695 -5.5623 -5.5623 -5.3764 -5.3764 -5.3586 -5.3586 -5.1860 -5.1860 -5.1791 -5.1791 1.1647 1.1647 1.1655 1.1655 1.6993 1.6993 1.7088 1.7088 6.0914 6.0914 6.1070 6.1070 6.5930 6.5930 6.6398 6.6398 7.1787 7.1787 7.1925 7.1925 7.4203 7.4203 7.4348 7.4348 7.7197 7.7197 7.8173 7.8173 8.1849 8.1849 8.2427 8.2427 10.4391 10.4391 10.4846 10.4846 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 < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.34118065 Ry hartree contribution = 162.04587278 Ry xc contribution = -159.03672613 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 : 3.50s CPU 3.78s WALL ( 1 calls) electrons : 144.61s CPU 147.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.05s WALL ( 1 calls) potinit : 0.08s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 123.80s CPU 126.19s WALL ( 14 calls) sum_band : 17.79s CPU 17.93s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.11s WALL ( 15 calls) newd : 2.92s CPU 2.93s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.24s WALL ( 783 calls) cegterg : 119.96s CPU 122.35s WALL ( 378 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.55s WALL ( 378 calls) addusdens : 1.12s CPU 1.12s WALL ( 14 calls) Called by *egterg: h_psi : 70.77s CPU 72.24s WALL ( 1537 calls) s_psi : 7.04s CPU 7.06s WALL ( 1537 calls) g_psi : 0.11s CPU 0.13s WALL ( 1132 calls) cdiaghg : 29.56s CPU 29.19s WALL ( 1510 calls) cegterg:over : 5.41s CPU 5.16s WALL ( 1132 calls) cegterg:upda : 2.36s CPU 2.76s WALL ( 1132 calls) cegterg:last : 1.35s CPU 1.49s WALL ( 378 calls) Called by h_psi: h_psi:vloc : 61.97s CPU 62.75s WALL ( 1537 calls) h_psi:vnl : 8.74s CPU 9.39s WALL ( 1537 calls) add_vuspsi : 4.61s CPU 5.10s WALL ( 1537 calls) General routines calbec : 5.83s CPU 5.89s WALL ( 1915 calls) fft : 0.29s CPU 0.33s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 74.06s CPU 72.70s WALL ( 432576 calls) interpolate : 0.10s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 67.82s CPU 49.98s WALL ( 433141 calls) PWSCF : 2m32.80s CPU 2m37.89s WALL This run was terminated on: 17: 8:37 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=