Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:43:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 23 6 2126 927 138 Max 41 24 7 2131 958 145 Sum 2901 1675 481 153215 67683 10257 bravais-lattice index = 14 lattice parameter (alat) = 9.9766 a.u. unit-cell volume = 1555.5192 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 9.976619 celldm(2)= 1.129731 celldm(3)= 1.386597 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 1.129731 0.000000 ) a(3) = ( 0.000000 0.000000 1.386597 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.885167 -0.000000 ) b(3) = ( 0.000000 0.000000 0.721190 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6932985 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5648653 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6932985 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5648653 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6932985 ) 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 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5648653 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6932985 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5648653 ) ( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2403967), wk = 0.0416667 k( 3) = ( 0.0000000 0.2212917 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2212917 0.2403967), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4425834 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4425834 0.2403967), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2403967), wk = 0.0833333 k( 9) = ( 0.2500000 0.2212917 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2212917 0.2403967), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4425834 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4425834 0.2403967), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2403967), wk = 0.0416667 k( 15) = ( -0.5000000 0.2212917 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2212917 0.2403967), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4425834 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4425834 0.2403967), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 153215 G-vectors FFT dimensions: ( 60, 72, 80) Smooth grid: 67683 G-vectors FFT dimensions: ( 45, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 256, 168) NL pseudopotentials 0.70 Mb ( 128, 360) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2131) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 256, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.85 Mb ( 360, 2, 168) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 139.99877, renormalised to 140.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 56.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.7 secs total energy = -958.62893199 Ry Harris-Foulkes estimate = -963.23368667 Ry estimated scf accuracy < 5.95662290 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.7 secs total energy = -959.27738735 Ry Harris-Foulkes estimate = -965.83781146 Ry estimated scf accuracy < 15.91842724 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-03, avg # of iterations = 4.2 total cpu time spent up to now is 45.4 secs total energy = -961.83078526 Ry Harris-Foulkes estimate = -962.28945168 Ry estimated scf accuracy < 1.29359221 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-04, avg # of iterations = 2.8 total cpu time spent up to now is 56.5 secs total energy = -962.14539506 Ry Harris-Foulkes estimate = -962.15998533 Ry estimated scf accuracy < 0.03860776 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 4.0 total cpu time spent up to now is 73.0 secs total energy = -962.15122322 Ry Harris-Foulkes estimate = -962.16792970 Ry estimated scf accuracy < 0.04322812 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.8 total cpu time spent up to now is 82.2 secs total energy = -962.15852492 Ry Harris-Foulkes estimate = -962.15933685 Ry estimated scf accuracy < 0.00210493 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 3.8 total cpu time spent up to now is 99.3 secs total energy = -962.16021950 Ry Harris-Foulkes estimate = -962.16051679 Ry estimated scf accuracy < 0.00093724 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 107.1 secs total energy = -962.16024485 Ry Harris-Foulkes estimate = -962.16028900 Ry estimated scf accuracy < 0.00011710 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 120.1 secs total energy = -962.16031402 Ry Harris-Foulkes estimate = -962.16034413 Ry estimated scf accuracy < 0.00008659 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 127.8 secs total energy = -962.16031991 Ry Harris-Foulkes estimate = -962.16032227 Ry estimated scf accuracy < 0.00000614 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 145.0 secs total energy = -962.16032643 Ry Harris-Foulkes estimate = -962.16032814 Ry estimated scf accuracy < 0.00000704 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 152.7 secs total energy = -962.16032601 Ry Harris-Foulkes estimate = -962.16032671 Ry estimated scf accuracy < 0.00000193 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 165.1 secs total energy = -962.16032665 Ry Harris-Foulkes estimate = -962.16032671 Ry estimated scf accuracy < 0.00000020 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.1 total cpu time spent up to now is 173.8 secs total energy = -962.16032665 Ry Harris-Foulkes estimate = -962.16032667 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 186.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8451 PWs) bands (ev): -14.2797 -14.2797 -13.7127 -13.7127 -13.6789 -13.6789 -13.5637 -13.5637 -11.7006 -11.7006 -11.3672 -11.3672 -11.3286 -11.3286 -11.2919 -11.2919 -11.1843 -11.1843 -11.1574 -11.1574 -11.1370 -11.1370 -10.9496 -10.9496 -4.6314 -4.6314 -3.8573 -3.8573 -3.8011 -3.8011 -3.6562 -3.6562 -0.1800 -0.1800 -0.0464 -0.0464 0.2347 0.2347 0.4520 0.4520 0.5630 0.5630 0.5899 0.5899 0.6843 0.6843 0.7185 0.7185 0.9518 0.9518 1.5791 1.5791 2.0398 2.0398 2.2036 2.2036 2.6913 2.6913 2.7042 2.7042 3.1500 3.1500 3.1573 3.1573 3.2342 3.2342 3.4134 3.4134 3.5708 3.5708 3.8930 3.8930 3.9378 3.9378 3.9896 3.9896 4.2391 4.2391 4.3329 4.3329 4.3719 4.3719 4.4680 4.4680 4.6142 4.6142 4.6394 4.6394 4.9049 4.9049 4.9524 4.9524 5.2087 5.2087 5.4010 5.4010 5.4743 5.4743 5.5444 5.5444 5.6566 5.6566 5.6585 5.6585 5.7145 5.7145 5.7824 5.7824 5.8050 5.8050 5.9130 5.9130 5.9487 5.9487 6.0274 6.0274 6.0884 6.0884 6.1181 6.1181 6.1384 6.1384 6.1751 6.1751 6.2397 6.2397 6.4000 6.4000 6.4218 6.4218 6.6940 6.6940 6.8718 6.8718 6.9190 6.9190 7.2560 7.2560 7.4870 7.4870 7.7977 7.7977 7.8745 7.8745 11.7079 11.7079 12.0903 12.0903 12.2788 12.2788 12.3223 12.3223 12.3230 12.3230 12.4178 12.4178 12.5955 12.5955 12.6666 12.6666 12.8185 12.8185 12.8726 12.8726 13.3393 13.3393 14.2861 14.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2404 ( 8458 PWs) bands (ev): -14.1585 -14.1585 -13.8666 -13.8666 -13.6758 -13.6758 -13.6013 -13.6013 -11.4712 -11.4712 -11.3261 -11.3261 -11.3119 -11.3119 -11.2961 -11.2961 -11.2326 -11.2326 -11.1618 -11.1618 -11.1498 -11.1498 -11.1013 -11.1013 -4.4279 -4.4279 -4.0126 -4.0126 -3.8340 -3.8340 -3.7337 -3.7337 -0.0786 -0.0786 0.0203 0.0203 0.4951 0.4951 0.5087 0.5087 0.6002 0.6002 0.6070 0.6070 0.6824 0.6824 0.7168 0.7168 0.7530 0.7530 1.4165 1.4165 1.7114 1.7114 1.8179 1.8179 2.7848 2.7848 2.9525 2.9525 2.9895 2.9895 3.0659 3.0659 3.3746 3.3746 3.5098 3.5098 3.5694 3.5694 3.8533 3.8533 4.1033 4.1033 4.2209 4.2209 4.2689 4.2689 4.2917 4.2917 4.5167 4.5167 4.6080 4.6080 4.6599 4.6599 4.6858 4.6858 4.7559 4.7559 4.9093 4.9093 5.3059 5.3059 5.3296 5.3296 5.4162 5.4162 5.4724 5.4724 5.5600 5.5600 5.6622 5.6622 5.6887 5.6887 5.7052 5.7052 5.7955 5.7955 5.8304 5.8304 5.9333 5.9333 6.0233 6.0233 6.0580 6.0580 6.1100 6.1100 6.2103 6.2103 6.2268 6.2268 6.3386 6.3386 6.3857 6.3857 6.5624 6.5624 6.6453 6.6453 6.7699 6.7699 6.8230 6.8230 7.5628 7.5628 7.6395 7.6395 7.7104 7.7104 7.7991 7.7991 11.6199 11.6199 11.7676 11.7676 12.1477 12.1477 12.2483 12.2483 12.2872 12.2872 12.4151 12.4151 12.4848 12.4848 12.6525 12.6525 13.0889 13.0889 13.4281 13.4281 13.4887 13.4887 13.8070 13.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.8603 0.8603 0.0325 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2213-0.0000 ( 8473 PWs) bands (ev): -14.2061 -14.2061 -13.8109 -13.8109 -13.6560 -13.6560 -13.5695 -13.5695 -11.6379 -11.6379 -11.3697 -11.3697 -11.3427 -11.3427 -11.3332 -11.3332 -11.1780 -11.1780 -11.1569 -11.1569 -11.1308 -11.1308 -10.9846 -10.9846 -4.5817 -4.5817 -4.1123 -4.1123 -3.7076 -3.7076 -3.5307 -3.5307 -0.0661 -0.0661 0.0379 0.0379 0.3538 0.3538 0.3836 0.3836 0.4456 0.4456 0.6408 0.6408 0.7140 0.7140 0.8569 0.8569 0.9520 0.9520 1.5612 1.5612 2.1337 2.1337 2.2075 2.2075 2.5895 2.5895 2.6998 2.6998 2.8252 2.8252 3.0615 3.0615 3.3513 3.3513 3.3645 3.3645 3.7189 3.7189 4.0085 4.0085 4.0667 4.0667 4.1358 4.1358 4.1382 4.1382 4.1772 4.1772 4.3456 4.3456 4.3489 4.3489 4.5346 4.5346 4.7042 4.7042 4.7868 4.7868 4.8032 4.8032 4.9289 4.9289 5.2920 5.2920 5.3782 5.3782 5.5340 5.5340 5.5789 5.5789 5.6299 5.6299 5.6679 5.6679 5.7543 5.7543 5.7884 5.7884 5.8097 5.8097 5.8726 5.8726 5.9923 5.9923 6.1571 6.1571 6.1959 6.1959 6.2803 6.2803 6.4247 6.4247 6.4363 6.4363 6.5660 6.5660 6.6882 6.6882 6.7345 6.7345 6.7715 6.7715 6.9175 6.9175 7.3408 7.3408 7.4991 7.4991 7.7897 7.7897 7.8285 7.8285 11.4094 11.4094 11.9773 11.9773 12.3213 12.3213 12.3995 12.3995 12.4708 12.4708 12.5276 12.5276 12.5950 12.5950 12.6518 12.6518 12.8653 12.8653 12.9378 12.9378 13.3537 13.3537 14.1746 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2213 0.2404 ( 8456 PWs) bands (ev): -14.0929 -14.0929 -13.8243 -13.8243 -13.7540 -13.7540 -13.6336 -13.6336 -11.4434 -11.4434 -11.3483 -11.3483 -11.3204 -11.3204 -11.2819 -11.2819 -11.2302 -11.2302 -11.1993 -11.1993 -11.1357 -11.1357 -11.1115 -11.1115 -4.3766 -4.3766 -3.9976 -3.9976 -3.9412 -3.9412 -3.7114 -3.7114 0.0438 0.0438 0.1355 0.1355 0.3388 0.3388 0.4955 0.4955 0.5462 0.5462 0.6619 0.6619 0.7044 0.7044 0.8419 0.8419 0.8791 0.8791 1.5918 1.5918 1.6935 1.6935 1.8324 1.8324 2.7936 2.7936 2.9701 2.9701 2.9814 2.9814 3.0879 3.0879 3.3631 3.3631 3.5298 3.5298 3.5898 3.5898 3.6173 3.6173 3.8964 3.8964 3.9518 3.9518 4.2460 4.2460 4.3144 4.3144 4.4571 4.4571 4.5077 4.5077 4.5679 4.5679 4.5927 4.5927 4.8351 4.8351 4.9731 4.9731 5.0565 5.0565 5.2353 5.2353 5.2992 5.2992 5.4101 5.4101 5.4568 5.4568 5.5779 5.5779 5.7367 5.7367 5.7842 5.7842 5.8279 5.8279 5.8610 5.8610 5.9324 5.9324 6.0054 6.0054 6.1520 6.1520 6.1748 6.1748 6.3597 6.3597 6.4080 6.4080 6.4701 6.4701 6.5424 6.5424 6.6346 6.6346 6.6860 6.6860 6.7362 6.7362 6.8538 6.8538 7.5795 7.5795 7.6742 7.6742 7.7272 7.7272 7.8407 7.8407 11.7073 11.7073 11.9040 11.9040 12.0641 12.0641 12.1407 12.1407 12.2182 12.2182 12.4217 12.4217 12.5724 12.5724 12.6534 12.6534 12.9811 12.9811 13.2691 13.2691 13.5411 13.5411 13.6666 13.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.3242 0.3242 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4426 0.0000 ( 8436 PWs) bands (ev): -14.0186 -14.0186 -14.0186 -14.0186 -13.6064 -13.6064 -13.6064 -13.6064 -11.4838 -11.4838 -11.4838 -11.4838 -11.3625 -11.3625 -11.3625 -11.3625 -11.1637 -11.1637 -11.1637 -11.1637 -11.0655 -11.0655 -11.0655 -11.0655 -4.4079 -4.4079 -4.4079 -4.4079 -3.5521 -3.5521 -3.5521 -3.5521 0.1493 0.1493 0.1493 0.1493 0.2207 0.2207 0.2207 0.2207 0.6737 0.6737 0.6737 0.6737 0.9469 0.9469 0.9469 0.9469 1.0715 1.0715 1.0715 1.0715 2.3368 2.3368 2.3368 2.3368 2.4097 2.4097 2.4097 2.4097 2.8259 2.8259 2.8259 2.8259 3.5802 3.5802 3.5802 3.5802 3.8114 3.8114 3.8114 3.8114 3.9788 3.9788 3.9788 3.9788 4.2645 4.2645 4.2645 4.2645 4.3656 4.3656 4.3656 4.3656 4.5874 4.5874 4.5874 4.5874 4.7579 4.7579 4.7579 4.7579 4.9382 4.9382 4.9382 4.9382 5.1729 5.1729 5.1729 5.1729 5.5541 5.5541 5.5541 5.5541 5.7191 5.7191 5.7191 5.7191 5.8404 5.8404 5.8404 5.8404 5.9586 5.9586 5.9586 5.9586 6.2863 6.2863 6.2863 6.2863 6.5009 6.5009 6.5009 6.5009 6.5956 6.5956 6.5956 6.5956 6.7657 6.7657 6.7657 6.7657 6.8314 6.8314 6.8314 6.8314 7.4652 7.4652 7.4652 7.4652 7.7887 7.7887 7.7887 7.7887 11.5328 11.5328 11.5328 11.5328 12.3623 12.3623 12.3623 12.3623 12.5550 12.5550 12.5550 12.5550 12.7043 12.7043 12.7043 12.7043 12.9190 12.9190 12.9190 12.9190 13.7713 13.7713 13.7713 13.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4426 0.2404 ( 8460 PWs) bands (ev): -13.9287 -13.9287 -13.9287 -13.9287 -13.7250 -13.7250 -13.7250 -13.7250 -11.4013 -11.4013 -11.3847 -11.3847 -11.2925 -11.2925 -11.2848 -11.2848 -11.2413 -11.2413 -11.2334 -11.2334 -11.1351 -11.1351 -11.1174 -11.1174 -4.2228 -4.2228 -4.2224 -4.2224 -3.8003 -3.8003 -3.7998 -3.7998 0.1866 0.1866 0.2080 0.2080 0.3771 0.3771 0.4456 0.4456 0.5228 0.5228 0.5873 0.5873 0.8124 0.8124 0.8341 0.8341 1.3347 1.3347 1.3393 1.3393 1.7893 1.7893 1.7929 1.7929 2.8204 2.8204 2.8293 2.8293 3.0660 3.0660 3.0667 3.0667 3.4419 3.4419 3.4583 3.4583 3.6232 3.6232 3.6399 3.6399 3.8186 3.8186 3.8253 3.8253 4.0108 4.0108 4.0264 4.0264 4.4673 4.4673 4.4768 4.4768 4.6452 4.6452 4.6586 4.6586 4.8468 4.8468 4.8682 4.8682 5.0156 5.0156 5.0313 5.0313 5.1742 5.1742 5.2011 5.2011 5.4462 5.4462 5.4807 5.4807 5.7678 5.7678 5.7920 5.7920 5.8210 5.8210 5.8552 5.8552 6.0628 6.0628 6.0766 6.0766 6.2456 6.2456 6.2656 6.2656 6.4531 6.4531 6.4540 6.4540 6.5987 6.5987 6.5994 6.5994 6.7087 6.7087 6.7111 6.7111 6.8280 6.8280 6.8336 6.8336 7.6510 7.6510 7.6567 7.6567 7.8113 7.8113 7.8154 7.8154 11.9181 11.9181 11.9720 11.9720 12.0028 12.0028 12.1133 12.1133 12.2417 12.2417 12.2837 12.2837 12.5620 12.5620 12.6747 12.6747 13.0275 13.0275 13.1175 13.1175 13.4441 13.4441 13.4671 13.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7250 0.7250 0.6353 0.6353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8474 PWs) bands (ev): -14.1923 -14.1923 -13.7960 -13.7960 -13.6334 -13.6334 -13.5613 -13.5613 -11.6428 -11.6428 -11.4104 -11.4104 -11.3546 -11.3546 -11.2988 -11.2988 -11.2411 -11.2411 -11.2115 -11.2115 -11.1089 -11.1089 -10.9758 -10.9758 -4.5499 -4.5499 -3.8761 -3.8761 -3.8471 -3.8471 -3.7965 -3.7965 -0.0856 -0.0856 0.1363 0.1363 0.4352 0.4352 0.5342 0.5342 0.5410 0.5410 0.7274 0.7274 0.7766 0.7766 0.8352 0.8352 0.8854 0.8854 1.3034 1.3034 2.1839 2.1839 2.4479 2.4479 2.6473 2.6473 2.6600 2.6600 3.1663 3.1663 3.2916 3.2916 3.3652 3.3652 3.5418 3.5418 3.5962 3.5962 3.9756 3.9756 3.9824 3.9824 4.0328 4.0328 4.0506 4.0506 4.2726 4.2726 4.3209 4.3209 4.5102 4.5102 4.5356 4.5356 4.6073 4.6073 4.6429 4.6429 4.6934 4.6934 4.9540 4.9540 5.2654 5.2654 5.3822 5.3822 5.5724 5.5724 5.6459 5.6459 5.6892 5.6892 5.7340 5.7340 5.7653 5.7653 5.8064 5.8064 5.8403 5.8403 5.9241 5.9241 5.9582 5.9582 5.9762 5.9762 6.0426 6.0426 6.2649 6.2649 6.2824 6.2824 6.3447 6.3447 6.3910 6.3910 6.5434 6.5434 6.6793 6.6793 6.7278 6.7278 6.8849 6.8849 7.4514 7.4514 7.4955 7.4955 7.6881 7.6881 7.8298 7.8298 11.5586 11.5586 11.6688 11.6688 11.7576 11.7576 11.8891 11.8891 11.9701 11.9701 12.1210 12.1210 12.9223 12.9223 13.0452 13.0452 13.1113 13.1113 13.1671 13.1671 13.2440 13.2440 14.3543 14.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2404 ( 8464 PWs) bands (ev): -14.0819 -14.0819 -13.8343 -13.8343 -13.7079 -13.7079 -13.6164 -13.6164 -11.4717 -11.4717 -11.3921 -11.3921 -11.3729 -11.3729 -11.2753 -11.2753 -11.2670 -11.2670 -11.1958 -11.1958 -11.1273 -11.1273 -11.0807 -11.0807 -4.3715 -4.3715 -3.9988 -3.9988 -3.8883 -3.8883 -3.8779 -3.8779 0.0551 0.0551 0.2687 0.2687 0.5086 0.5086 0.5127 0.5127 0.5706 0.5706 0.7029 0.7029 0.8159 0.8159 0.9181 0.9181 0.9757 0.9757 1.1610 1.1610 1.8390 1.8390 1.9205 1.9205 2.7175 2.7175 2.8857 2.8857 2.9339 2.9339 3.0779 3.0779 3.3816 3.3816 3.5956 3.5956 3.7381 3.7381 3.8095 3.8095 3.9687 3.9687 4.1789 4.1789 4.2548 4.2548 4.2701 4.2701 4.3181 4.3181 4.4182 4.4182 4.5905 4.5905 4.6273 4.6273 4.8120 4.8120 4.8993 4.8993 5.1418 5.1418 5.3224 5.3224 5.4091 5.4091 5.4684 5.4684 5.5397 5.5397 5.5982 5.5982 5.6727 5.6727 5.7202 5.7202 5.8771 5.8771 5.9135 5.9135 5.9546 5.9546 6.0380 6.0380 6.1151 6.1151 6.1440 6.1440 6.2209 6.2209 6.2530 6.2530 6.3389 6.3389 6.3884 6.3884 6.5219 6.5219 6.6437 6.6437 6.7342 6.7342 6.7829 6.7829 7.5554 7.5554 7.5907 7.5907 7.6381 7.6381 7.7552 7.7552 11.3465 11.3465 11.4020 11.4020 11.7432 11.7432 11.8824 11.8824 11.9143 11.9143 12.0109 12.0109 12.8033 12.8033 12.8704 12.8704 13.3602 13.3602 13.4865 13.4865 13.7142 13.7142 14.0880 14.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9955 0.9955 0.8725 0.8725 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2213-0.0000 ( 8463 PWs) bands (ev): -14.1293 -14.1293 -13.8357 -13.8357 -13.6373 -13.6373 -13.5801 -13.5801 -11.5857 -11.5857 -11.4111 -11.4111 -11.3589 -11.3589 -11.3422 -11.3422 -11.2192 -11.2192 -11.2093 -11.2093 -11.1327 -11.1327 -11.0149 -11.0149 -4.5241 -4.5241 -4.1631 -4.1631 -3.7082 -3.7082 -3.6263 -3.6263 -0.0211 -0.0211 0.2302 0.2302 0.2968 0.2968 0.4824 0.4824 0.6875 0.6875 0.7873 0.7873 0.8584 0.8584 0.8791 0.8791 0.9407 0.9407 1.4047 1.4047 2.1917 2.1917 2.3644 2.3644 2.5675 2.5675 2.6232 2.6232 2.9205 2.9205 3.2285 3.2285 3.2527 3.2527 3.6070 3.6070 3.7928 3.7928 3.7999 3.7999 3.9674 3.9674 3.9774 3.9774 4.1397 4.1397 4.2033 4.2033 4.3318 4.3318 4.4623 4.4623 4.5258 4.5258 4.5502 4.5502 4.7346 4.7346 4.8008 4.8008 4.8335 4.8335 5.2365 5.2365 5.3256 5.3256 5.4408 5.4408 5.5208 5.5208 5.5650 5.5650 5.6174 5.6174 5.7137 5.7137 5.7645 5.7645 5.8529 5.8529 5.8658 5.8658 5.9650 5.9650 6.0291 6.0291 6.1536 6.1536 6.2676 6.2676 6.4618 6.4618 6.5009 6.5009 6.5911 6.5911 6.6055 6.6055 6.7067 6.7067 6.7331 6.7331 6.8755 6.8755 7.4644 7.4644 7.5763 7.5763 7.7035 7.7035 7.8255 7.8255 11.4053 11.4053 11.5104 11.5104 11.7372 11.7372 11.9857 11.9857 12.0874 12.0874 12.1753 12.1753 12.7616 12.7616 12.9527 12.9527 13.0047 13.0047 13.1358 13.1358 13.5950 13.5950 14.2861 14.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2213 0.2404 ( 8457 PWs) bands (ev): -14.0268 -14.0268 -13.8097 -13.8097 -13.7478 -13.7478 -13.6466 -13.6466 -11.4611 -11.4611 -11.4221 -11.4221 -11.3502 -11.3502 -11.2914 -11.2914 -11.2695 -11.2695 -11.2068 -11.2068 -11.1301 -11.1301 -11.0887 -11.0887 -4.3378 -4.3378 -4.0587 -4.0587 -3.9312 -3.9312 -3.7934 -3.7934 0.1120 0.1120 0.3263 0.3263 0.3872 0.3872 0.5323 0.5323 0.7081 0.7081 0.7350 0.7350 0.8950 0.8950 0.9514 0.9514 0.9977 0.9977 1.3390 1.3390 1.8565 1.8565 1.8951 1.8951 2.6406 2.6406 2.7715 2.7715 2.9863 2.9863 3.2197 3.2197 3.2972 3.2972 3.5918 3.5918 3.6509 3.6509 3.7034 3.7034 3.8331 3.8331 3.9729 3.9729 4.2146 4.2146 4.2700 4.2700 4.3193 4.3193 4.3748 4.3748 4.5416 4.5416 4.6085 4.6085 4.8540 4.8540 4.9467 4.9467 5.0352 5.0352 5.2191 5.2191 5.3398 5.3398 5.3754 5.3754 5.4221 5.4221 5.4721 5.4721 5.6861 5.6861 5.7287 5.7287 5.8071 5.8071 5.8588 5.8588 5.9560 5.9560 6.0493 6.0493 6.1489 6.1489 6.2146 6.2146 6.3501 6.3501 6.4021 6.4021 6.5080 6.5080 6.5513 6.5513 6.5898 6.5898 6.6331 6.6331 6.7478 6.7478 6.7989 6.7989 7.5894 7.5894 7.6425 7.6425 7.6746 7.6746 7.7971 7.7971 11.4236 11.4236 11.4774 11.4774 11.7287 11.7287 11.8486 11.8486 11.9853 11.9853 12.0204 12.0204 12.6638 12.6638 12.7116 12.7116 13.2181 13.2181 13.3797 13.3797 13.7456 13.7456 13.9519 13.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.8317 0.8317 0.3178 0.3178 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4426 0.0000 ( 8442 PWs) bands (ev): -13.9761 -13.9761 -13.9761 -13.9761 -13.6147 -13.6147 -13.6147 -13.6147 -11.4523 -11.4523 -11.4523 -11.4523 -11.3926 -11.3926 -11.3926 -11.3926 -11.2082 -11.2082 -11.2082 -11.2082 -11.0990 -11.0990 -11.0990 -11.0990 -4.4033 -4.4033 -4.4033 -4.4033 -3.5836 -3.5836 -3.5836 -3.5836 0.1054 0.1054 0.1054 0.1054 0.3916 0.3916 0.3916 0.3916 0.8439 0.8439 0.8439 0.8439 0.9521 0.9521 0.9521 0.9521 1.2168 1.2168 1.2168 1.2168 2.3082 2.3082 2.3082 2.3082 2.3575 2.3575 2.3575 2.3575 3.0235 3.0235 3.0235 3.0235 3.4239 3.4239 3.4239 3.4239 3.7987 3.7987 3.7987 3.7987 3.9254 3.9254 3.9254 3.9254 4.0984 4.0984 4.0984 4.0984 4.4426 4.4426 4.4426 4.4426 4.6693 4.6693 4.6693 4.6693 4.7400 4.7400 4.7400 4.7400 4.9380 4.9380 4.9380 4.9380 5.1787 5.1787 5.1787 5.1787 5.5642 5.5642 5.5642 5.5642 5.6859 5.6859 5.6859 5.6859 5.8102 5.8102 5.8102 5.8102 5.8569 5.8569 5.8569 5.8569 6.1918 6.1918 6.1918 6.1918 6.4348 6.4348 6.4348 6.4348 6.5706 6.5706 6.5706 6.5706 6.6083 6.6083 6.6083 6.6083 6.9084 6.9084 6.9084 6.9084 7.5721 7.5721 7.5721 7.5721 7.7872 7.7872 7.7872 7.7872 11.3933 11.3933 11.3933 11.3933 11.7689 11.7689 11.7689 11.7689 12.3960 12.3960 12.3960 12.3960 12.5813 12.5813 12.5813 12.5813 13.0495 13.0495 13.0495 13.0495 14.0428 14.0428 14.0428 14.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9989 0.9989 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4426 0.2404 ( 8484 PWs) bands (ev): -13.8951 -13.8951 -13.8951 -13.8951 -13.7157 -13.7157 -13.7156 -13.7156 -11.4498 -11.4498 -11.4427 -11.4427 -11.3238 -11.3238 -11.3155 -11.3155 -11.2547 -11.2547 -11.2465 -11.2465 -11.1158 -11.1158 -11.1080 -11.1080 -4.2288 -4.2288 -4.2284 -4.2284 -3.8247 -3.8247 -3.8242 -3.8242 0.2243 0.2243 0.2332 0.2332 0.4459 0.4459 0.4792 0.4792 0.7865 0.7865 0.8400 0.8400 0.9358 0.9358 0.9601 0.9601 1.3515 1.3515 1.3541 1.3541 1.8018 1.8018 1.8059 1.8059 2.5949 2.5949 2.6029 2.6029 3.0752 3.0752 3.0752 3.0752 3.5141 3.5141 3.5255 3.5255 3.6009 3.6009 3.6029 3.6029 3.8012 3.8012 3.8056 3.8056 4.0751 4.0751 4.0774 4.0774 4.4595 4.4595 4.4618 4.4618 4.6064 4.6064 4.6157 4.6157 4.7892 4.7892 4.7960 4.7960 5.0651 5.0651 5.0732 5.0732 5.2232 5.2232 5.2253 5.2253 5.4246 5.4246 5.4329 5.4329 5.7422 5.7422 5.7586 5.7586 5.7894 5.7894 5.8173 5.8173 5.9652 5.9652 5.9946 5.9946 6.1534 6.1534 6.1541 6.1541 6.4742 6.4742 6.4766 6.4766 6.5857 6.5857 6.5915 6.5915 6.7009 6.7009 6.7069 6.7069 6.8337 6.8337 6.8342 6.8342 7.6531 7.6531 7.6563 7.6563 7.7755 7.7755 7.7830 7.7830 11.5823 11.5823 11.5912 11.5912 11.7345 11.7345 11.7732 11.7732 12.1776 12.1776 12.1840 12.1840 12.3009 12.3009 12.3147 12.3147 13.2122 13.2122 13.2516 13.2516 13.7814 13.7814 13.7886 13.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6935 0.6935 0.6410 0.6410 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 8470 PWs) bands (ev): -13.9865 -13.9865 -13.9865 -13.9865 -13.5795 -13.5795 -13.5795 -13.5795 -11.5008 -11.5008 -11.5008 -11.5008 -11.3688 -11.3688 -11.3688 -11.3688 -11.2742 -11.2742 -11.2742 -11.2742 -11.0414 -11.0414 -11.0414 -11.0414 -4.2748 -4.2748 -4.2748 -4.2748 -3.8168 -3.8168 -3.8168 -3.8168 0.1885 0.1885 0.1885 0.1885 0.4556 0.4556 0.4556 0.4556 0.5885 0.5885 0.5885 0.5885 0.9377 0.9377 0.9377 0.9377 1.3099 1.3099 1.3099 1.3099 2.4521 2.4521 2.4521 2.4521 2.5483 2.5483 2.5483 2.5483 3.3380 3.3380 3.3380 3.3380 3.5177 3.5177 3.5177 3.5177 3.8385 3.8385 3.8385 3.8385 3.8830 3.8830 3.8830 3.8830 4.1707 4.1707 4.1707 4.1707 4.2204 4.2204 4.2204 4.2204 4.4732 4.4732 4.4732 4.4732 4.5363 4.5363 4.5363 4.5363 5.1535 5.1535 5.1535 5.1535 5.3895 5.3895 5.3895 5.3895 5.5890 5.5890 5.5890 5.5890 5.7117 5.7117 5.7117 5.7117 5.8928 5.8928 5.8928 5.8928 5.9644 5.9644 5.9644 5.9644 6.1006 6.1006 6.1006 6.1006 6.2652 6.2652 6.2652 6.2652 6.3337 6.3337 6.3337 6.3337 6.4885 6.4885 6.4885 6.4885 6.7997 6.7997 6.7997 6.7997 7.5325 7.5325 7.5325 7.5325 7.7268 7.7268 7.7268 7.7268 11.3185 11.3185 11.3185 11.3185 11.6413 11.6413 11.6413 11.6413 11.7654 11.7654 11.7654 11.7654 13.1174 13.1174 13.1174 13.1174 13.2463 13.2463 13.2463 13.2463 13.9485 13.9485 13.9485 13.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0100 0.0100 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2404 ( 8468 PWs) bands (ev): -13.9125 -13.9125 -13.9124 -13.9124 -13.6770 -13.6770 -13.6769 -13.6769 -11.4580 -11.4580 -11.4538 -11.4538 -11.3802 -11.3802 -11.3778 -11.3778 -11.2338 -11.2338 -11.2283 -11.2283 -11.0928 -11.0928 -11.0892 -11.0892 -4.1831 -4.1831 -4.1808 -4.1808 -3.9478 -3.9478 -3.9455 -3.9455 0.3114 0.3114 0.3280 0.3280 0.5016 0.5016 0.5361 0.5361 0.6156 0.6156 0.6720 0.6720 0.9864 0.9864 0.9959 0.9959 1.2764 1.2764 1.2918 1.2918 1.9611 1.9611 1.9677 1.9677 2.6985 2.6985 2.6988 2.6988 2.9488 2.9488 2.9499 2.9499 3.5341 3.5341 3.5349 3.5349 3.7384 3.7384 3.7385 3.7385 3.9332 3.9332 3.9389 3.9389 4.0735 4.0735 4.1005 4.1005 4.4734 4.4734 4.4914 4.4914 4.5111 4.5111 4.5213 4.5213 4.9639 4.9639 4.9645 4.9645 5.1656 5.1656 5.1673 5.1673 5.4040 5.4040 5.4314 5.4314 5.4548 5.4548 5.4916 5.4916 5.6842 5.6842 5.6868 5.6868 5.8957 5.8957 5.9069 5.9069 5.9962 5.9962 6.0258 6.0258 6.1293 6.1293 6.1507 6.1507 6.2630 6.2630 6.2842 6.2842 6.3462 6.3462 6.3505 6.3505 6.5669 6.5669 6.6017 6.6017 6.7911 6.7911 6.7950 6.7950 7.5497 7.5497 7.5522 7.5522 7.6038 7.6038 7.6150 7.6150 11.2954 11.2954 11.3076 11.3076 11.4053 11.4053 11.4140 11.4140 11.6172 11.6172 11.6223 11.6223 13.0218 13.0218 13.0296 13.0296 13.4634 13.4634 13.4890 13.4890 14.0967 14.0967 14.1006 14.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9883 0.9883 0.9740 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2213 0.0000 ( 8464 PWs) bands (ev): -13.9590 -13.9590 -13.9590 -13.9590 -13.6021 -13.6021 -13.6021 -13.6021 -11.4625 -11.4625 -11.4625 -11.4625 -11.3975 -11.3975 -11.3975 -11.3975 -11.2620 -11.2620 -11.2620 -11.2620 -11.0848 -11.0848 -11.0848 -11.0848 -4.3449 -4.3449 -4.3449 -4.3449 -3.7083 -3.7083 -3.7083 -3.7083 0.1111 0.1111 0.1111 0.1111 0.5850 0.5850 0.5850 0.5850 0.7594 0.7594 0.7594 0.7594 0.8487 0.8487 0.8487 0.8487 1.4277 1.4277 1.4277 1.4277 2.3718 2.3718 2.3718 2.3718 2.4945 2.4945 2.4945 2.4945 3.2569 3.2569 3.2569 3.2569 3.2853 3.2853 3.2853 3.2853 3.8225 3.8225 3.8225 3.8225 3.8910 3.8910 3.8910 3.8910 4.1055 4.1055 4.1055 4.1055 4.4043 4.4043 4.4043 4.4043 4.4867 4.4867 4.4867 4.4867 4.6702 4.6702 4.6702 4.6702 4.9925 4.9925 4.9925 4.9925 5.3839 5.3839 5.3839 5.3839 5.5945 5.5945 5.5945 5.5945 5.6742 5.6742 5.6742 5.6742 5.7379 5.7379 5.7379 5.7379 5.8375 5.8375 5.8375 5.8375 6.1209 6.1209 6.1209 6.1209 6.3070 6.3070 6.3070 6.3070 6.4940 6.4940 6.4940 6.4940 6.5901 6.5901 6.5901 6.5901 6.7925 6.7925 6.7925 6.7925 7.5985 7.5985 7.5985 7.5985 7.7639 7.7639 7.7639 7.7639 11.2120 11.2120 11.2120 11.2120 11.5357 11.5357 11.5357 11.5357 11.9385 11.9385 11.9385 11.9385 12.9538 12.9538 12.9538 12.9538 13.2273 13.2273 13.2273 13.2273 14.0215 14.0215 14.0215 14.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.9921 0.9921 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2213 0.2404 ( 8470 PWs) bands (ev): -13.8878 -13.8878 -13.8877 -13.8877 -13.6903 -13.6903 -13.6902 -13.6902 -11.4753 -11.4753 -11.4722 -11.4722 -11.3805 -11.3805 -11.3789 -11.3789 -11.2331 -11.2331 -11.2281 -11.2281 -11.1024 -11.1024 -11.0989 -11.0989 -4.2120 -4.2120 -4.2109 -4.2109 -3.8948 -3.8948 -3.8937 -3.8937 0.2547 0.2547 0.2638 0.2638 0.5880 0.5880 0.5896 0.5896 0.7719 0.7719 0.7759 0.7759 1.0326 1.0326 1.0478 1.0478 1.3364 1.3364 1.3385 1.3385 1.9839 1.9839 1.9842 1.9842 2.5093 2.5093 2.5119 2.5119 3.0074 3.0074 3.0095 3.0095 3.4606 3.4606 3.4619 3.4619 3.6556 3.6556 3.6647 3.6647 3.9666 3.9666 3.9793 3.9793 4.1918 4.1918 4.2003 4.2003 4.2936 4.2936 4.2955 4.2955 4.5549 4.5549 4.5608 4.5608 4.8186 4.8186 4.8299 4.8299 5.1353 5.1353 5.1405 5.1405 5.2875 5.2875 5.2930 5.2930 5.4774 5.4774 5.4898 5.4898 5.6643 5.6643 5.6784 5.6784 5.8489 5.8489 5.8549 5.8549 5.9248 5.9248 5.9586 5.9586 6.1446 6.1446 6.1857 6.1857 6.3504 6.3504 6.3621 6.3621 6.5467 6.5467 6.5510 6.5510 6.5925 6.5925 6.5948 6.5948 6.7985 6.7985 6.8109 6.8109 7.5960 7.5960 7.5995 7.5995 7.6701 7.6701 7.6835 7.6835 11.2483 11.2483 11.2542 11.2542 11.4023 11.4023 11.4096 11.4096 11.7944 11.7944 11.8044 11.8044 12.7711 12.7711 12.7754 12.7754 13.4233 13.4233 13.4356 13.4356 13.9930 13.9930 13.9980 13.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9915 0.9915 0.3933 0.3933 0.1953 0.1953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4426 0.0000 ( 8464 PWs) bands (ev): -13.9269 -13.9269 -13.9269 -13.9269 -13.6295 -13.6295 -13.6295 -13.6295 -11.4208 -11.4208 -11.4208 -11.4208 -11.4125 -11.4125 -11.4125 -11.4125 -11.2551 -11.2551 -11.2551 -11.2551 -11.1400 -11.1400 -11.1400 -11.1400 -4.3965 -4.3965 -4.3965 -4.3965 -3.6176 -3.6176 -3.6176 -3.6176 0.0575 0.0575 0.0575 0.0575 0.7116 0.7116 0.7116 0.7116 0.7738 0.7738 0.7738 0.7738 0.9471 0.9471 0.9471 0.9471 1.5987 1.5987 1.5987 1.5987 2.2409 2.2409 2.2409 2.2409 2.2918 2.2918 2.2918 2.2918 3.2547 3.2547 3.2547 3.2547 3.3089 3.3089 3.3089 3.3089 3.7014 3.7014 3.7014 3.7014 3.7584 3.7584 3.7584 3.7584 3.8958 3.8958 3.8958 3.8958 4.6949 4.6949 4.6949 4.6949 4.7185 4.7185 4.7185 4.7185 4.7451 4.7451 4.7451 4.7451 4.8971 4.8971 4.8971 4.8971 5.1543 5.1543 5.1543 5.1543 5.4982 5.4982 5.4982 5.4982 5.6220 5.6220 5.6220 5.6220 5.7652 5.7652 5.7652 5.7652 5.9482 5.9482 5.9482 5.9482 6.1403 6.1403 6.1403 6.1403 6.2628 6.2628 6.2628 6.2628 6.4669 6.4669 6.4669 6.4669 6.5235 6.5235 6.5235 6.5235 6.9447 6.9447 6.9447 6.9447 7.6849 7.6849 7.6849 7.6849 7.8082 7.8082 7.8082 7.8082 11.1306 11.1306 11.1306 11.1306 11.3885 11.3885 11.3885 11.3885 12.3499 12.3499 12.3499 12.3499 12.5303 12.5303 12.5303 12.5303 13.2398 13.2398 13.2398 13.2398 14.0850 14.0850 14.0850 14.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1797 0.1797 0.1797 0.1797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4426 0.2404 ( 8484 PWs) bands (ev): -13.8575 -13.8575 -13.8575 -13.8575 -13.7091 -13.7091 -13.7091 -13.7091 -11.4894 -11.4894 -11.4894 -11.4894 -11.3849 -11.3849 -11.3849 -11.3849 -11.2254 -11.2254 -11.2254 -11.2254 -11.1127 -11.1127 -11.1127 -11.1127 -4.2333 -4.2333 -4.2333 -4.2333 -3.8498 -3.8498 -3.8498 -3.8498 0.2342 0.2342 0.2342 0.2342 0.5741 0.5741 0.5741 0.5741 1.0070 1.0070 1.0070 1.0070 1.0540 1.0540 1.0540 1.0540 1.5016 1.5016 1.5016 1.5016 1.8470 1.8470 1.8470 1.8470 2.4301 2.4301 2.4301 2.4301 2.8978 2.8978 2.8978 2.8978 3.5341 3.5341 3.5341 3.5341 3.5503 3.5503 3.5503 3.5503 3.9643 3.9643 3.9643 3.9643 4.0388 4.0388 4.0388 4.0388 4.5140 4.5140 4.5140 4.5140 4.5629 4.5629 4.5629 4.5629 4.7754 4.7754 4.7754 4.7754 4.9784 4.9784 4.9784 4.9784 5.2553 5.2553 5.2553 5.2553 5.4163 5.4163 5.4163 5.4163 5.7071 5.7071 5.7071 5.7071 5.7553 5.7553 5.7553 5.7553 5.9335 5.9335 5.9335 5.9335 6.0299 6.0299 6.0299 6.0299 6.4449 6.4449 6.4449 6.4449 6.6375 6.6375 6.6375 6.6375 6.6813 6.6813 6.6813 6.6813 6.8817 6.8817 6.8817 6.8817 7.6783 7.6783 7.6783 7.6783 7.7183 7.7183 7.7183 7.7183 11.2467 11.2467 11.2467 11.2467 11.3643 11.3643 11.3643 11.3643 12.2145 12.2145 12.2145 12.2145 12.2570 12.2570 12.2570 12.2570 13.3969 13.3969 13.3969 13.3969 13.8968 13.8968 13.8968 13.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2623 0.2623 0.2623 0.2623 0.0184 0.0184 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6642 ev ! total energy = -962.16032666 Ry Harris-Foulkes estimate = -962.16032667 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.85328958 Ry hartree contribution = 276.01025756 Ry xc contribution = -293.61272043 Ry ewald contribution = -639.70319522 Ry smearing contrib. (-TS) = -0.00137900 Ry convergence has been achieved in 15 iterations Writing output data file CuSeO3.save init_run : 3.78s CPU 3.93s WALL ( 1 calls) electrons : 176.91s CPU 179.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.43s CPU 3.52s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 156.08s CPU 157.81s WALL ( 15 calls) sum_band : 19.47s CPU 19.80s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.11s WALL ( 16 calls) newd : 1.16s CPU 1.18s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 558 calls) cegterg : 153.39s CPU 155.05s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.07s CPU 2.07s WALL ( 270 calls) addusdens : 0.60s CPU 0.61s WALL ( 15 calls) Called by *egterg: h_psi : 84.24s CPU 85.75s WALL ( 1024 calls) s_psi : 10.28s CPU 10.34s WALL ( 1024 calls) g_psi : 0.10s CPU 0.12s WALL ( 736 calls) cdiaghg : 43.88s CPU 43.99s WALL ( 1006 calls) cegterg:over : 7.62s CPU 7.59s WALL ( 736 calls) cegterg:upda : 4.67s CPU 4.64s WALL ( 736 calls) cegterg:last : 1.89s CPU 1.92s WALL ( 270 calls) cdiaghg:chol : 2.32s CPU 2.26s WALL ( 1006 calls) cdiaghg:inve : 1.75s CPU 1.80s WALL ( 1006 calls) cdiaghg:para : 3.42s CPU 3.49s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 66.17s CPU 67.62s WALL ( 1024 calls) h_psi:vnl : 17.90s CPU 17.96s WALL ( 1024 calls) add_vuspsi : 8.69s CPU 8.71s WALL ( 1024 calls) General routines calbec : 12.59s CPU 12.64s WALL ( 1294 calls) fft : 0.28s CPU 0.28s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 74.92s CPU 76.37s WALL ( 590000 calls) interpolate : 0.10s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 51.23s CPU 51.99s WALL ( 590604 calls) PWSCF : 3m 7.86s CPU 3m13.99s WALL This run was terminated on: 16:46:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=