Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 6:40 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 41 36 10 1163 965 152 Max 42 37 11 1168 983 157 Sum 2001 1775 523 55945 46845 7451 bravais-lattice index = 14 lattice parameter (alat) = 12.9120 a.u. unit-cell volume = 1075.0301 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 12.911963 celldm(2)= 1.000000 celldm(3)= 0.699575 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.700295 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700295 0.713854 0.000000 ) a(3) = ( 0.000000 0.000000 0.699575 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.981006 -0.000000 ) b(2) = ( 0.000000 1.400847 -0.000000 ) b(3) = ( 0.000000 0.000000 1.429439 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 Ba 10.00 137.32700 Ba( 1.00) Pb 14.00 207.20000 Pb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2858878), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5717755), wk = 0.0160000 k( 4) = ( 0.0000000 0.2801694 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2801694 0.2858878), wk = 0.0160000 k( 6) = ( 0.0000000 0.2801694 0.5717755), wk = 0.0160000 k( 7) = ( 0.0000000 0.5603388 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5603388 0.2858878), wk = 0.0160000 k( 9) = ( 0.0000000 0.5603388 0.5717755), wk = 0.0160000 k( 10) = ( 0.2000000 0.1962011 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1962011 0.2858878), wk = 0.0160000 k( 12) = ( 0.2000000 0.1962011 0.5717755), wk = 0.0160000 k( 13) = ( 0.2000000 0.4763705 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4763705 0.2858878), wk = 0.0160000 k( 15) = ( 0.2000000 0.4763705 0.5717755), wk = 0.0160000 k( 16) = ( 0.2000000 0.7565399 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7565399 0.2858878), wk = 0.0160000 k( 18) = ( 0.2000000 0.7565399 0.5717755), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3641376 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3641376 0.2858878), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3641376 0.5717755), wk = 0.0160000 k( 22) = ( 0.2000000 -0.0839683 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0839683 0.2858878), wk = 0.0160000 k( 24) = ( 0.2000000 -0.0839683 0.5717755), wk = 0.0160000 k( 25) = ( 0.4000000 0.3924023 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3924023 0.2858878), wk = 0.0160000 k( 27) = ( 0.4000000 0.3924023 0.5717755), wk = 0.0160000 k( 28) = ( 0.4000000 0.6725716 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6725716 0.2858878), wk = 0.0160000 k( 30) = ( 0.4000000 0.6725716 0.5717755), wk = 0.0160000 k( 31) = ( 0.4000000 0.9527410 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9527410 0.2858878), wk = 0.0160000 k( 33) = ( 0.4000000 0.9527410 0.5717755), wk = 0.0160000 k( 34) = ( 0.4000000 -0.1679365 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1679365 0.2858878), wk = 0.0160000 k( 36) = ( 0.4000000 -0.1679365 0.5717755), wk = 0.0160000 k( 37) = ( 0.4000000 0.1122329 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1122329 0.2858878), wk = 0.0160000 k( 39) = ( 0.4000000 0.1122329 0.5717755), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2801694 0.2858878), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2801694 0.5717755), wk = 0.0160000 k( 42) = ( 0.0000000 -0.5603388 0.2858878), wk = 0.0160000 k( 43) = ( 0.0000000 -0.5603388 0.5717755), wk = 0.0160000 k( 44) = ( -0.2000000 -0.1962011 0.2858878), wk = 0.0160000 k( 45) = ( -0.2000000 -0.1962011 0.5717755), wk = 0.0160000 k( 46) = ( -0.2000000 -0.4763705 0.2858878), wk = 0.0160000 k( 47) = ( -0.2000000 -0.4763705 0.5717755), wk = 0.0160000 k( 48) = ( -0.2000000 -0.7565399 0.2858878), wk = 0.0160000 k( 49) = ( -0.2000000 -0.7565399 0.5717755), wk = 0.0160000 k( 50) = ( -0.2000000 0.3641376 0.2858878), wk = 0.0160000 k( 51) = ( -0.2000000 0.3641376 0.5717755), wk = 0.0160000 k( 52) = ( -0.2000000 0.0839683 0.2858878), wk = 0.0160000 k( 53) = ( -0.2000000 0.0839683 0.5717755), wk = 0.0160000 k( 54) = ( -0.4000000 -0.3924023 0.2858878), wk = 0.0160000 k( 55) = ( -0.4000000 -0.3924023 0.5717755), wk = 0.0160000 k( 56) = ( -0.4000000 -0.6725716 0.2858878), wk = 0.0160000 k( 57) = ( -0.4000000 -0.6725716 0.5717755), wk = 0.0160000 k( 58) = ( -0.4000000 -0.9527410 0.2858878), wk = 0.0160000 k( 59) = ( -0.4000000 -0.9527410 0.5717755), wk = 0.0160000 k( 60) = ( -0.4000000 0.1679365 0.2858878), wk = 0.0160000 k( 61) = ( -0.4000000 0.1679365 0.5717755), wk = 0.0160000 k( 62) = ( -0.4000000 -0.1122329 0.2858878), wk = 0.0160000 k( 63) = ( -0.4000000 -0.1122329 0.5717755), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 55) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 55945 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 46845 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 254, 58) NL pseudopotentials 0.27 Mb ( 127, 138) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1165) G-vector shells 0.00 Mb ( 603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 254, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.24 Mb ( 138, 2, 58) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 47.96386, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 66.5 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 5.7 total cpu time spent up to now is 123.0 secs total energy = -395.79165830 Ry Harris-Foulkes estimate = -395.81214045 Ry estimated scf accuracy < 0.07108826 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.4 total cpu time spent up to now is 141.3 secs total energy = -395.79379924 Ry Harris-Foulkes estimate = -395.79658202 Ry estimated scf accuracy < 0.01642454 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 5.0 total cpu time spent up to now is 167.7 secs total energy = -395.79543463 Ry Harris-Foulkes estimate = -395.79526307 Ry estimated scf accuracy < 0.00342991 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 3.5 total cpu time spent up to now is 190.7 secs total energy = -395.79566769 Ry Harris-Foulkes estimate = -395.79554657 Ry estimated scf accuracy < 0.00052325 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.0 total cpu time spent up to now is 218.7 secs total energy = -395.79572507 Ry Harris-Foulkes estimate = -395.79572617 Ry estimated scf accuracy < 0.00003534 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-08, avg # of iterations = 2.3 total cpu time spent up to now is 240.3 secs total energy = -395.79572998 Ry Harris-Foulkes estimate = -395.79572859 Ry estimated scf accuracy < 0.00001353 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.3 total cpu time spent up to now is 266.2 secs total energy = -395.79573298 Ry Harris-Foulkes estimate = -395.79573326 Ry estimated scf accuracy < 0.00000197 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 286.7 secs total energy = -395.79573292 Ry Harris-Foulkes estimate = -395.79573310 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 315.4 secs total energy = -395.79573315 Ry Harris-Foulkes estimate = -395.79573320 Ry estimated scf accuracy < 0.00000092 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 331.4 secs total energy = -395.79573303 Ry Harris-Foulkes estimate = -395.79573316 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-10, avg # of iterations = 3.0 total cpu time spent up to now is 352.5 secs total energy = -395.79573313 Ry Harris-Foulkes estimate = -395.79573316 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 367.9 secs total energy = -395.79573311 Ry Harris-Foulkes estimate = -395.79573314 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 387.7 secs total energy = -395.79573313 Ry Harris-Foulkes estimate = -395.79573314 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 407.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5809 PWs) bands (ev): -19.3954 -19.3954 -19.3257 -19.3257 -8.8572 -8.8572 -8.7848 -8.7848 -8.7486 -8.7486 -8.7396 -8.7396 -6.3744 -6.3744 -6.3260 -6.3260 -6.3224 -6.3224 -6.1891 -6.1891 -6.1580 -6.1580 -6.1445 -6.1445 -5.9756 -5.9756 -5.9009 -5.9009 -4.2564 -4.2564 -4.0123 -4.0123 -3.9473 -3.9473 -3.7905 -3.7905 -0.4910 -0.4910 2.1274 2.1274 7.2479 7.2479 7.7423 7.7423 8.2929 8.2929 8.9616 8.9616 9.7316 9.7316 10.1850 10.1850 10.5120 10.5120 10.5738 10.5738 11.8293 11.8294 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 0.9971 0.9971 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 0.2859 ( 5824 PWs) bands (ev): -19.3865 -19.3865 -19.3301 -19.3301 -8.8511 -8.8511 -8.7945 -8.7945 -8.7453 -8.7453 -8.7399 -8.7399 -6.3921 -6.3921 -6.3479 -6.3479 -6.2974 -6.2974 -6.2477 -6.2477 -6.1734 -6.1734 -6.1251 -6.1251 -5.9551 -5.9551 -5.8822 -5.8822 -4.2376 -4.2376 -4.0313 -4.0313 -3.9487 -3.9487 -3.8558 -3.8558 -0.1973 -0.1973 2.0323 2.0323 6.7914 6.7914 7.4999 7.4999 7.8869 7.8869 8.9041 8.9041 9.6082 9.6082 9.8127 9.8127 10.3943 10.3943 10.5767 10.5767 11.5859 11.5859 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 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 0.5718 ( 5838 PWs) bands (ev): -19.3655 -19.3655 -19.3439 -19.3439 -8.8351 -8.8351 -8.8143 -8.8143 -8.7421 -8.7421 -8.7406 -8.7406 -6.4178 -6.4178 -6.3812 -6.3812 -6.3037 -6.3037 -6.2395 -6.2395 -6.2002 -6.2002 -6.1501 -6.1501 -5.9061 -5.9061 -5.8740 -5.8740 -4.1865 -4.1865 -4.0954 -4.0954 -3.9573 -3.9573 -3.9261 -3.9261 0.5636 0.5636 1.4800 1.4800 6.4648 6.4648 7.0990 7.0990 7.7726 7.7726 8.0811 8.0811 8.9163 8.9163 9.4127 9.4127 10.9858 10.9858 11.3742 11.3742 12.1728 12.1728 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2802-0.0000 ( 5840 PWs) bands (ev): -19.3923 -19.3923 -19.3273 -19.3273 -8.8572 -8.8572 -8.7871 -8.7871 -8.7479 -8.7479 -8.7407 -8.7407 -6.4128 -6.4128 -6.3745 -6.3745 -6.2585 -6.2585 -6.1913 -6.1913 -6.1592 -6.1592 -6.1417 -6.1417 -5.9615 -5.9615 -5.9124 -5.9124 -4.2343 -4.2343 -4.0417 -4.0417 -3.9929 -3.9929 -3.7936 -3.7936 -0.2920 -0.2920 2.2268 2.2268 6.6526 6.6526 7.5728 7.5728 8.4492 8.4492 8.6148 8.6148 9.4251 9.4251 10.3226 10.3226 10.4463 10.4463 10.8877 10.8877 11.1294 11.1294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2802 0.2859 ( 5841 PWs) bands (ev): -19.3839 -19.3839 -19.3313 -19.3313 -8.8510 -8.8510 -8.7961 -8.7961 -8.7439 -8.7439 -8.7396 -8.7396 -6.4186 -6.4186 -6.3565 -6.3565 -6.2726 -6.2726 -6.2259 -6.2259 -6.1729 -6.1729 -6.1275 -6.1275 -5.9590 -5.9590 -5.9013 -5.9013 -4.2283 -4.2283 -4.0456 -4.0456 -4.0040 -4.0040 -3.8453 -3.8453 -0.0562 -0.0562 2.0435 2.0435 6.6875 6.6875 7.1810 7.1810 7.9525 7.9525 8.5664 8.5664 9.6317 9.6317 10.1431 10.1431 10.7244 10.7244 10.9883 10.9883 11.3494 11.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2802 0.5718 ( 5850 PWs) bands (ev): -19.3642 -19.3642 -19.3441 -19.3441 -8.8347 -8.8347 -8.8145 -8.8145 -8.7399 -8.7399 -8.7377 -8.7377 -6.4212 -6.4212 -6.3471 -6.3471 -6.2900 -6.2900 -6.2301 -6.2301 -6.2026 -6.2026 -6.1439 -6.1439 -5.9537 -5.9537 -5.8858 -5.8858 -4.2017 -4.2017 -4.1117 -4.1117 -3.9764 -3.9764 -3.9182 -3.9182 0.5775 0.5775 1.4082 1.4082 6.6243 6.6243 7.1099 7.1099 7.7689 7.7689 8.2072 8.2072 9.1295 9.1295 9.4978 9.4978 11.1710 11.1710 11.4859 11.4859 12.1563 12.1563 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5603-0.0000 ( 5838 PWs) bands (ev): -19.3868 -19.3868 -19.3302 -19.3302 -8.8573 -8.8573 -8.7904 -8.7904 -8.7466 -8.7466 -8.7429 -8.7429 -6.4676 -6.4676 -6.3755 -6.3755 -6.2612 -6.2612 -6.1731 -6.1731 -6.1621 -6.1621 -6.1359 -6.1359 -5.9401 -5.9401 -5.9327 -5.9327 -4.2052 -4.2052 -4.1397 -4.1397 -3.9867 -3.9867 -3.8025 -3.8025 0.0186 0.0186 2.3976 2.3976 6.3739 6.3739 7.0051 7.0051 7.8204 7.8204 8.1566 8.1566 9.6101 9.6101 10.1126 10.1126 10.9188 10.9188 11.1601 11.1601 11.4114 11.4115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5603 0.2859 ( 5851 PWs) bands (ev): -19.3795 -19.3795 -19.3336 -19.3336 -8.8507 -8.8507 -8.7984 -8.7984 -8.7418 -8.7418 -8.7392 -8.7392 -6.4492 -6.4492 -6.3577 -6.3577 -6.2563 -6.2563 -6.1948 -6.1948 -6.1634 -6.1634 -6.1299 -6.1299 -5.9788 -5.9788 -5.9280 -5.9280 -4.2342 -4.2342 -4.0945 -4.0945 -4.0231 -4.0231 -3.8406 -3.8406 0.1629 0.1629 2.0526 2.0526 6.6303 6.6303 7.0597 7.0597 7.7360 7.7360 8.1773 8.1773 9.4334 9.4334 10.2843 10.2843 10.6896 10.6896 11.3076 11.3076 11.6924 11.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5603 0.5718 ( 5863 PWs) bands (ev): -19.3621 -19.3621 -19.3446 -19.3446 -8.8342 -8.8342 -8.8149 -8.8149 -8.7357 -8.7357 -8.7336 -8.7336 -6.3986 -6.3986 -6.3354 -6.3354 -6.2646 -6.2646 -6.2191 -6.2191 -6.1666 -6.1666 -6.1302 -6.1302 -6.0124 -6.0124 -5.9510 -5.9510 -4.2300 -4.2300 -4.1485 -4.1485 -3.9869 -3.9869 -3.9100 -3.9100 0.5990 0.5990 1.2988 1.2988 6.8937 6.8937 7.1402 7.1402 7.9047 7.9047 8.4139 8.4139 9.1599 9.1599 9.5841 9.5841 11.4154 11.4154 11.7873 11.7873 12.2016 12.2016 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1962-0.0000 ( 5840 PWs) bands (ev): -19.3923 -19.3923 -19.3273 -19.3273 -8.8572 -8.8572 -8.7871 -8.7871 -8.7479 -8.7479 -8.7407 -8.7407 -6.4128 -6.4128 -6.3745 -6.3745 -6.2585 -6.2585 -6.1913 -6.1913 -6.1592 -6.1592 -6.1417 -6.1417 -5.9615 -5.9615 -5.9124 -5.9124 -4.2343 -4.2343 -4.0417 -4.0417 -3.9929 -3.9929 -3.7936 -3.7936 -0.2920 -0.2920 2.2268 2.2268 6.6526 6.6526 7.5728 7.5728 8.4492 8.4492 8.6148 8.6148 9.4251 9.4251 10.3226 10.3226 10.4463 10.4463 10.8877 10.8877 11.1294 11.1294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1962 0.2859 ( 5841 PWs) bands (ev): -19.3839 -19.3839 -19.3313 -19.3313 -8.8510 -8.8510 -8.7961 -8.7961 -8.7439 -8.7439 -8.7396 -8.7396 -6.4186 -6.4186 -6.3565 -6.3565 -6.2726 -6.2726 -6.2259 -6.2259 -6.1729 -6.1729 -6.1275 -6.1275 -5.9590 -5.9590 -5.9013 -5.9013 -4.2283 -4.2283 -4.0456 -4.0456 -4.0040 -4.0040 -3.8453 -3.8453 -0.0562 -0.0562 2.0435 2.0435 6.6875 6.6875 7.1810 7.1810 7.9525 7.9525 8.5664 8.5664 9.6317 9.6317 10.1431 10.1431 10.7244 10.7244 10.9883 10.9883 11.3494 11.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1962 0.5718 ( 5850 PWs) bands (ev): -19.3642 -19.3642 -19.3441 -19.3441 -8.8347 -8.8347 -8.8145 -8.8145 -8.7399 -8.7399 -8.7377 -8.7377 -6.4212 -6.4212 -6.3471 -6.3471 -6.2900 -6.2900 -6.2301 -6.2301 -6.2026 -6.2026 -6.1439 -6.1439 -5.9537 -5.9537 -5.8858 -5.8858 -4.2017 -4.2017 -4.1117 -4.1117 -3.9764 -3.9764 -3.9182 -3.9182 0.5775 0.5775 1.4082 1.4082 6.6243 6.6243 7.1099 7.1099 7.7689 7.7689 8.2072 8.2072 9.1295 9.1295 9.4978 9.4978 11.1710 11.1710 11.4859 11.4859 12.1563 12.1563 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4764-0.0000 ( 5841 PWs) bands (ev): -19.3882 -19.3882 -19.3288 -19.3288 -8.8574 -8.8574 -8.7900 -8.7900 -8.7472 -8.7472 -8.7425 -8.7425 -6.4720 -6.4720 -6.3736 -6.3736 -6.2583 -6.2583 -6.1792 -6.1792 -6.1628 -6.1628 -6.1360 -6.1360 -5.9349 -5.9349 -5.9290 -5.9290 -4.2085 -4.2085 -4.1254 -4.1254 -4.0045 -4.0045 -3.7914 -3.7914 -0.0025 -0.0025 2.4104 2.4104 6.1459 6.1459 7.1127 7.1127 7.9009 7.9009 8.2983 8.2983 9.7216 9.7216 10.2483 10.2483 10.7182 10.7182 11.0703 11.0703 11.2206 11.2206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4764 0.2859 ( 5848 PWs) bands (ev): -19.3806 -19.3806 -19.3325 -19.3325 -8.8508 -8.8508 -8.7981 -8.7981 -8.7425 -8.7425 -8.7387 -8.7387 -6.4538 -6.4538 -6.3561 -6.3561 -6.2551 -6.2551 -6.1923 -6.1923 -6.1643 -6.1643 -6.1324 -6.1324 -5.9786 -5.9786 -5.9227 -5.9227 -4.2264 -4.2264 -4.0966 -4.0966 -4.0264 -4.0264 -3.8408 -3.8408 0.1416 0.1416 2.0550 2.0550 6.4882 6.4882 7.1028 7.1028 7.8799 7.8799 8.1953 8.1953 9.7110 9.7110 10.0629 10.0629 10.5674 10.5674 11.5381 11.5381 11.7118 11.7118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4764 0.5718 ( 5863 PWs) bands (ev): -19.3626 -19.3626 -19.3442 -19.3442 -8.8342 -8.8342 -8.8147 -8.8147 -8.7367 -8.7367 -8.7329 -8.7329 -6.4066 -6.4066 -6.3336 -6.3336 -6.2603 -6.2603 -6.2149 -6.2149 -6.1614 -6.1614 -6.1288 -6.1288 -6.0270 -6.0270 -5.9417 -5.9417 -4.2266 -4.2266 -4.1234 -4.1234 -4.0101 -4.0101 -3.9161 -3.9161 0.5798 0.5798 1.2875 1.2875 6.9446 6.9446 7.2049 7.2049 7.8435 7.8435 8.3749 8.3749 9.4091 9.4091 9.5859 9.5859 10.9562 10.9562 11.6613 11.6614 12.2577 12.2577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7565-0.0000 ( 5843 PWs) bands (ev): -19.3844 -19.3844 -19.3326 -19.3326 -8.8572 -8.8572 -8.7910 -8.7910 -8.7461 -8.7461 -8.7432 -8.7432 -6.4659 -6.4659 -6.3730 -6.3730 -6.2617 -6.2617 -6.1786 -6.1786 -6.1523 -6.1523 -6.1325 -6.1325 -5.9462 -5.9462 -5.9418 -5.9418 -4.2176 -4.2176 -4.1245 -4.1245 -3.9823 -3.9823 -3.8168 -3.8168 0.0484 0.0484 2.4007 2.4007 6.4900 6.4900 6.9818 6.9818 7.8674 7.8674 8.1057 8.1057 9.3718 9.3718 10.0800 10.0800 10.6454 10.6454 11.1932 11.1932 11.3766 11.3767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7565 0.2859 ( 5859 PWs) bands (ev): -19.3775 -19.3775 -19.3356 -19.3356 -8.8506 -8.8506 -8.7988 -8.7988 -8.7415 -8.7415 -8.7393 -8.7393 -6.4459 -6.4459 -6.3575 -6.3575 -6.2530 -6.2530 -6.1928 -6.1928 -6.1716 -6.1716 -6.1261 -6.1261 -5.9788 -5.9788 -5.9368 -5.9368 -4.2462 -4.2462 -4.0970 -4.0970 -4.0077 -4.0077 -3.8456 -3.8456 0.1934 0.1934 2.0638 2.0638 6.6715 6.6715 6.9548 6.9548 7.7889 7.7889 8.2242 8.2242 9.4297 9.4297 10.1565 10.1565 10.5009 10.5009 11.1769 11.1769 11.6347 11.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7565 0.5718 ( 5857 PWs) bands (ev): -19.3613 -19.3613 -19.3453 -19.3453 -8.8343 -8.8343 -8.8152 -8.8152 -8.7359 -8.7359 -8.7332 -8.7332 -6.3892 -6.3892 -6.3365 -6.3365 -6.2672 -6.2672 -6.2246 -6.2246 -6.1737 -6.1737 -6.1326 -6.1326 -5.9946 -5.9946 -5.9654 -5.9654 -4.2444 -4.2444 -4.1637 -4.1637 -3.9741 -3.9741 -3.8922 -3.8922 0.6283 0.6283 1.3219 1.3219 6.7397 6.7397 7.0038 7.0038 8.0320 8.0320 8.4284 8.4284 9.3396 9.3396 9.7641 9.7641 11.0108 11.0108 11.4140 11.4140 12.0674 12.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3641 0.0000 ( 5849 PWs) bands (ev): -19.3864 -19.3864 -19.3331 -19.3331 -8.8568 -8.8568 -8.7886 -8.7886 -8.7467 -8.7467 -8.7412 -8.7412 -6.4076 -6.4076 -6.3719 -6.3719 -6.2530 -6.2530 -6.1809 -6.1809 -6.1548 -6.1548 -6.1389 -6.1389 -5.9862 -5.9862 -5.9268 -5.9268 -4.2209 -4.2209 -4.0633 -4.0633 -3.9717 -3.9717 -3.8335 -3.8335 -0.1945 -0.1945 2.2126 2.2126 7.0372 7.0372 7.4190 7.4190 8.2391 8.2391 8.7101 8.7101 9.0788 9.0788 9.9937 9.9937 10.4660 10.4660 10.9562 10.9562 11.3220 11.3220 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 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3641 0.2859 ( 5858 PWs) bands (ev): -19.3791 -19.3791 -19.3360 -19.3360 -8.8507 -8.8507 -8.7973 -8.7973 -8.7427 -8.7427 -8.7401 -8.7401 -6.4058 -6.4058 -6.3602 -6.3602 -6.2675 -6.2675 -6.2251 -6.2251 -6.1782 -6.1782 -6.1257 -6.1257 -5.9709 -5.9709 -5.9119 -5.9119 -4.2402 -4.2402 -4.0574 -4.0574 -3.9957 -3.9957 -3.8439 -3.8439 0.0330 0.0330 2.0583 2.0583 6.5661 6.5661 7.3330 7.3330 7.8392 7.8392 8.6438 8.6438 9.3924 9.3924 10.2180 10.2180 10.6851 10.6851 10.9862 10.9863 11.3662 11.3663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3641 0.5718 ( 5847 PWs) bands (ev): -19.3623 -19.3623 -19.3458 -19.3458 -8.8350 -8.8350 -8.8153 -8.8153 -8.7386 -8.7386 -8.7381 -8.7381 -6.4027 -6.4027 -6.3429 -6.3429 -6.2962 -6.2962 -6.2544 -6.2544 -6.2024 -6.2024 -6.1503 -6.1503 -5.9468 -5.9468 -5.8946 -5.8946 -4.2341 -4.2341 -4.1592 -4.1592 -3.9356 -3.9356 -3.8733 -3.8733 0.6509 0.6509 1.4625 1.4625 6.3394 6.3394 6.8633 6.8633 7.9487 7.9487 8.2862 8.2862 9.2536 9.2536 9.7234 9.7234 11.0924 11.0924 11.5577 11.5577 11.8202 11.8202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0840-0.0000 ( 5832 PWs) bands (ev): -19.3913 -19.3913 -19.3297 -19.3297 -8.8569 -8.8569 -8.7861 -8.7861 -8.7477 -8.7477 -8.7398 -8.7398 -6.3755 -6.3755 -6.3446 -6.3446 -6.2834 -6.2834 -6.1878 -6.1878 -6.1530 -6.1530 -6.1467 -6.1467 -5.9960 -5.9960 -5.9095 -5.9095 -4.2418 -4.2418 -4.0174 -4.0174 -3.9502 -3.9502 -3.8228 -3.8228 -0.4095 -0.4095 2.1157 2.1157 7.3263 7.3263 7.7924 7.7924 8.2605 8.2605 8.9947 8.9947 9.8391 9.8391 9.9091 9.9091 10.2157 10.2157 10.6925 10.6925 11.5747 11.5748 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 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0840 0.2859 ( 5831 PWs) bands (ev): -19.3832 -19.3832 -19.3333 -19.3333 -8.8509 -8.8509 -8.7955 -8.7955 -8.7446 -8.7446 -8.7400 -8.7400 -6.3816 -6.3816 -6.3565 -6.3565 -6.2831 -6.2831 -6.2506 -6.2506 -6.1781 -6.1781 -6.1255 -6.1255 -5.9662 -5.9662 -5.8873 -5.8873 -4.2399 -4.2399 -4.0263 -4.0263 -3.9769 -3.9769 -3.8431 -3.8431 -0.1268 -0.1268 2.0427 2.0427 6.5971 6.5971 7.5770 7.5770 8.0184 8.0184 9.0222 9.0222 9.3685 9.3685 9.8742 9.8742 10.3606 10.3606 10.8055 10.8055 11.4209 11.4210 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 0.7996 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0840 0.5718 ( 5848 PWs) bands (ev): -19.3641 -19.3641 -19.3450 -19.3450 -8.8353 -8.8353 -8.8149 -8.8149 -8.7417 -8.7417 -8.7403 -8.7403 -6.4071 -6.4071 -6.3759 -6.3759 -6.3088 -6.3088 -6.2554 -6.2554 -6.1993 -6.1993 -6.1553 -6.1553 -5.9080 -5.9080 -5.8753 -5.8753 -4.2138 -4.2138 -4.1313 -4.1313 -3.9343 -3.9343 -3.8800 -3.8800 0.6163 0.6163 1.5195 1.5195 6.2596 6.2596 6.9725 6.9725 7.8100 7.8100 8.1238 8.1238 9.0640 9.0640 9.5253 9.5253 11.2293 11.2293 11.5764 11.5765 11.8181 11.8181 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 0.1556 0.1556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3924-0.0000 ( 5838 PWs) bands (ev): -19.3868 -19.3868 -19.3302 -19.3302 -8.8573 -8.8573 -8.7904 -8.7904 -8.7466 -8.7466 -8.7429 -8.7429 -6.4676 -6.4676 -6.3755 -6.3755 -6.2612 -6.2612 -6.1731 -6.1731 -6.1621 -6.1621 -6.1359 -6.1359 -5.9401 -5.9401 -5.9327 -5.9327 -4.2052 -4.2052 -4.1397 -4.1397 -3.9867 -3.9867 -3.8025 -3.8025 0.0186 0.0186 2.3976 2.3976 6.3739 6.3739 7.0051 7.0051 7.8204 7.8204 8.1566 8.1566 9.6101 9.6101 10.1126 10.1126 10.9188 10.9188 11.1601 11.1601 11.4115 11.4115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3924 0.2859 ( 5851 PWs) bands (ev): -19.3795 -19.3795 -19.3336 -19.3336 -8.8507 -8.8507 -8.7984 -8.7984 -8.7418 -8.7418 -8.7392 -8.7392 -6.4492 -6.4492 -6.3577 -6.3577 -6.2563 -6.2563 -6.1948 -6.1948 -6.1634 -6.1634 -6.1299 -6.1299 -5.9788 -5.9788 -5.9280 -5.9280 -4.2342 -4.2342 -4.0945 -4.0945 -4.0231 -4.0231 -3.8406 -3.8406 0.1629 0.1629 2.0526 2.0526 6.6303 6.6303 7.0597 7.0597 7.7360 7.7360 8.1773 8.1773 9.4334 9.4334 10.2843 10.2843 10.6896 10.6896 11.3076 11.3076 11.6924 11.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3924 0.5718 ( 5863 PWs) bands (ev): -19.3621 -19.3621 -19.3446 -19.3446 -8.8342 -8.8342 -8.8149 -8.8149 -8.7357 -8.7357 -8.7336 -8.7336 -6.3986 -6.3986 -6.3354 -6.3354 -6.2646 -6.2646 -6.2191 -6.2191 -6.1666 -6.1666 -6.1302 -6.1302 -6.0124 -6.0124 -5.9510 -5.9510 -4.2300 -4.2300 -4.1485 -4.1485 -3.9869 -3.9869 -3.9100 -3.9100 0.5990 0.5990 1.2988 1.2988 6.8937 6.8937 7.1402 7.1402 7.9047 7.9047 8.4139 8.4139 9.1599 9.1599 9.5841 9.5841 11.4154 11.4154 11.7873 11.7873 12.2016 12.2016 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6726-0.0000 ( 5843 PWs) bands (ev): -19.3844 -19.3844 -19.3326 -19.3326 -8.8572 -8.8572 -8.7910 -8.7910 -8.7461 -8.7461 -8.7432 -8.7432 -6.4659 -6.4659 -6.3730 -6.3730 -6.2617 -6.2617 -6.1786 -6.1786 -6.1523 -6.1523 -6.1325 -6.1325 -5.9462 -5.9462 -5.9418 -5.9418 -4.2176 -4.2176 -4.1245 -4.1245 -3.9823 -3.9823 -3.8168 -3.8168 0.0484 0.0484 2.4007 2.4007 6.4900 6.4900 6.9818 6.9818 7.8674 7.8674 8.1057 8.1057 9.3718 9.3718 10.0800 10.0800 10.6454 10.6454 11.1932 11.1932 11.3767 11.3767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6726 0.2859 ( 5859 PWs) bands (ev): -19.3775 -19.3775 -19.3356 -19.3356 -8.8506 -8.8506 -8.7988 -8.7988 -8.7415 -8.7415 -8.7393 -8.7393 -6.4459 -6.4459 -6.3575 -6.3575 -6.2530 -6.2530 -6.1928 -6.1928 -6.1716 -6.1716 -6.1261 -6.1261 -5.9788 -5.9788 -5.9368 -5.9368 -4.2462 -4.2462 -4.0970 -4.0970 -4.0077 -4.0077 -3.8456 -3.8456 0.1934 0.1934 2.0638 2.0638 6.6715 6.6715 6.9548 6.9548 7.7889 7.7889 8.2242 8.2242 9.4297 9.4297 10.1565 10.1565 10.5009 10.5009 11.1769 11.1769 11.6347 11.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6726 0.5718 ( 5857 PWs) bands (ev): -19.3613 -19.3613 -19.3453 -19.3453 -8.8343 -8.8343 -8.8152 -8.8152 -8.7359 -8.7359 -8.7332 -8.7332 -6.3892 -6.3892 -6.3365 -6.3365 -6.2672 -6.2672 -6.2246 -6.2246 -6.1737 -6.1737 -6.1326 -6.1326 -5.9946 -5.9946 -5.9654 -5.9654 -4.2444 -4.2444 -4.1637 -4.1637 -3.9741 -3.9741 -3.8922 -3.8922 0.6283 0.6283 1.3219 1.3219 6.7397 6.7397 7.0038 7.0038 8.0320 8.0320 8.4284 8.4284 9.3396 9.3396 9.7641 9.7641 11.0108 11.0108 11.4140 11.4140 12.0674 12.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9527-0.0000 ( 5859 PWs) bands (ev): -19.3819 -19.3819 -19.3375 -19.3375 -8.8566 -8.8566 -8.7895 -8.7895 -8.7459 -8.7459 -8.7415 -8.7415 -6.4093 -6.4093 -6.3655 -6.3655 -6.2479 -6.2479 -6.1820 -6.1820 -6.1449 -6.1449 -6.1356 -6.1356 -6.0014 -6.0014 -5.9386 -5.9386 -4.2123 -4.2123 -4.0692 -4.0692 -3.9630 -3.9630 -3.8610 -3.8610 -0.1359 -0.1359 2.2121 2.2121 7.2590 7.2590 7.3489 7.3489 8.2693 8.2693 8.6173 8.6173 8.9032 8.9032 9.6206 9.6206 10.6082 10.6082 11.0484 11.0484 11.4427 11.4427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9527 0.2859 ( 5846 PWs) bands (ev): -19.3755 -19.3755 -19.3395 -19.3395 -8.8506 -8.8506 -8.7981 -8.7981 -8.7419 -8.7419 -8.7405 -8.7405 -6.4014 -6.4014 -6.3574 -6.3574 -6.2636 -6.2636 -6.2298 -6.2298 -6.1777 -6.1777 -6.1255 -6.1255 -5.9770 -5.9770 -5.9198 -5.9198 -4.2462 -4.2462 -4.0750 -4.0750 -3.9751 -3.9751 -3.8494 -3.8494 0.0876 0.0876 2.0728 2.0728 6.4988 6.4988 7.2680 7.2680 7.9071 7.9071 8.7218 8.7218 9.3429 9.3429 10.2731 10.2731 10.6687 10.6687 11.0058 11.0058 11.2934 11.2935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9527 0.5718 ( 5849 PWs) bands (ev): -19.3609 -19.3609 -19.3471 -19.3471 -8.8352 -8.8352 -8.8158 -8.8158 -8.7387 -8.7387 -8.7374 -8.7374 -6.3891 -6.3891 -6.3385 -6.3385 -6.3005 -6.3005 -6.2728 -6.2728 -6.2021 -6.2021 -6.1541 -6.1541 -5.9429 -5.9429 -5.9001 -5.9001 -4.2513 -4.2513 -4.1806 -4.1806 -3.9144 -3.9144 -3.8525 -3.8525 0.6975 0.6975 1.4992 1.4992 6.1761 6.1761 6.6852 6.6852 8.0624 8.0624 8.3355 8.3355 9.6941 9.6941 10.2440 10.2440 10.3036 10.3036 10.7233 10.7233 12.1655 12.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1679 0.0000 ( 5862 PWs) bands (ev): -19.3832 -19.3832 -19.3377 -19.3377 -8.8564 -8.8564 -8.7881 -8.7881 -8.7462 -8.7462 -8.7403 -8.7403 -6.3807 -6.3807 -6.3451 -6.3451 -6.2446 -6.2446 -6.1836 -6.1836 -6.1490 -6.1490 -6.1420 -6.1420 -6.0329 -6.0329 -5.9276 -5.9276 -4.2101 -4.2101 -4.0375 -4.0375 -3.9462 -3.9462 -3.8779 -3.8779 -0.2789 -0.2789 2.1036 2.1036 7.4564 7.4564 7.8602 7.8602 8.3526 8.3526 8.6565 8.6565 9.3047 9.3047 10.3054 10.3054 10.3750 10.3750 11.0512 11.0512 11.1465 11.1466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1679 0.2859 ( 5843 PWs) bands (ev): -19.3766 -19.3766 -19.3398 -19.3398 -8.8507 -8.8507 -8.7970 -8.7970 -8.7434 -8.7434 -8.7403 -8.7403 -6.3756 -6.3756 -6.3481 -6.3481 -6.2743 -6.2743 -6.2568 -6.2568 -6.1790 -6.1790 -6.1282 -6.1282 -5.9829 -5.9829 -5.8975 -5.8975 -4.2407 -4.2407 -4.0600 -4.0600 -3.9623 -3.9623 -3.8432 -3.8432 -0.0118 -0.0118 2.0640 2.0640 6.3773 6.3773 7.5908 7.5908 8.0677 8.0677 9.2115 9.2115 9.3560 9.3560 9.9301 9.9301 10.5490 10.5490 10.7578 10.7578 11.2120 11.2120 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 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 = 0.4000-0.1679 0.5718 ( 5858 PWs) bands (ev): -19.3615 -19.3615 -19.3474 -19.3474 -8.8356 -8.8356 -8.8159 -8.8159 -8.7409 -8.7409 -8.7400 -8.7400 -6.3850 -6.3850 -6.3611 -6.3611 -6.3226 -6.3226 -6.2873 -6.2873 -6.1969 -6.1969 -6.1640 -6.1640 -5.9105 -5.9105 -5.8780 -5.8780 -4.2458 -4.2458 -4.1775 -4.1775 -3.8868 -3.8868 -3.8402 -3.8402 0.7054 0.7054 1.5885 1.5885 5.9523 5.9523 6.6950 6.6950 7.9297 7.9297 8.2670 8.2670 9.4967 9.4967 9.7891 9.7891 11.0620 11.0620 11.4150 11.4150 11.7013 11.7013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1122-0.0000 ( 5849 PWs) bands (ev): -19.3864 -19.3864 -19.3331 -19.3331 -8.8568 -8.8568 -8.7886 -8.7886 -8.7467 -8.7467 -8.7412 -8.7412 -6.4076 -6.4076 -6.3719 -6.3719 -6.2530 -6.2530 -6.1809 -6.1809 -6.1548 -6.1548 -6.1389 -6.1389 -5.9862 -5.9862 -5.9268 -5.9268 -4.2209 -4.2209 -4.0633 -4.0633 -3.9717 -3.9717 -3.8335 -3.8335 -0.1945 -0.1945 2.2126 2.2126 7.0372 7.0372 7.4190 7.4190 8.2391 8.2391 8.7101 8.7101 9.0788 9.0788 9.9937 9.9937 10.4660 10.4660 10.9562 10.9562 11.3220 11.3220 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 0.0585 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1122 0.2859 ( 5858 PWs) bands (ev): -19.3791 -19.3791 -19.3360 -19.3360 -8.8507 -8.8507 -8.7973 -8.7973 -8.7427 -8.7427 -8.7401 -8.7401 -6.4058 -6.4058 -6.3602 -6.3602 -6.2675 -6.2675 -6.2251 -6.2251 -6.1782 -6.1782 -6.1257 -6.1257 -5.9709 -5.9709 -5.9119 -5.9119 -4.2402 -4.2402 -4.0574 -4.0574 -3.9957 -3.9957 -3.8439 -3.8439 0.0330 0.0330 2.0583 2.0583 6.5661 6.5661 7.3330 7.3330 7.8392 7.8392 8.6438 8.6438 9.3924 9.3924 10.2180 10.2180 10.6851 10.6851 10.9862 10.9862 11.3662 11.3662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1122 0.5718 ( 5847 PWs) bands (ev): -19.3623 -19.3623 -19.3458 -19.3458 -8.8350 -8.8350 -8.8153 -8.8153 -8.7386 -8.7386 -8.7381 -8.7381 -6.4027 -6.4027 -6.3429 -6.3429 -6.2962 -6.2962 -6.2544 -6.2544 -6.2024 -6.2024 -6.1503 -6.1503 -5.9468 -5.9468 -5.8946 -5.8946 -4.2341 -4.2341 -4.1592 -4.1592 -3.9356 -3.9356 -3.8733 -3.8733 0.6509 0.6509 1.4625 1.4625 6.3394 6.3394 6.8633 6.8633 7.9487 7.9487 8.2862 8.2862 9.2536 9.2536 9.7234 9.7234 11.0924 11.0924 11.5577 11.5577 11.8201 11.8201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2802 0.2859 ( 5841 PWs) bands (ev): -19.3839 -19.3839 -19.3313 -19.3313 -8.8510 -8.8510 -8.7961 -8.7961 -8.7439 -8.7439 -8.7396 -8.7396 -6.4186 -6.4186 -6.3565 -6.3565 -6.2726 -6.2726 -6.2259 -6.2259 -6.1729 -6.1729 -6.1275 -6.1275 -5.9590 -5.9590 -5.9013 -5.9013 -4.2283 -4.2283 -4.0456 -4.0456 -4.0040 -4.0040 -3.8453 -3.8453 -0.0562 -0.0562 2.0435 2.0435 6.6875 6.6875 7.1810 7.1810 7.9525 7.9525 8.5664 8.5664 9.6317 9.6317 10.1431 10.1431 10.7244 10.7244 10.9883 10.9883 11.3494 11.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2802 0.5718 ( 5850 PWs) bands (ev): -19.3642 -19.3642 -19.3441 -19.3441 -8.8347 -8.8347 -8.8145 -8.8145 -8.7399 -8.7399 -8.7377 -8.7377 -6.4212 -6.4212 -6.3471 -6.3471 -6.2900 -6.2900 -6.2301 -6.2301 -6.2026 -6.2026 -6.1439 -6.1439 -5.9537 -5.9537 -5.8858 -5.8858 -4.2017 -4.2017 -4.1117 -4.1117 -3.9764 -3.9764 -3.9182 -3.9182 0.5775 0.5775 1.4082 1.4082 6.6243 6.6243 7.1099 7.1099 7.7689 7.7689 8.2072 8.2072 9.1295 9.1295 9.4978 9.4978 11.1710 11.1710 11.4859 11.4859 12.1562 12.1563 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5603 0.2859 ( 5851 PWs) bands (ev): -19.3795 -19.3795 -19.3336 -19.3336 -8.8507 -8.8507 -8.7984 -8.7984 -8.7418 -8.7418 -8.7392 -8.7392 -6.4492 -6.4492 -6.3577 -6.3577 -6.2563 -6.2563 -6.1948 -6.1948 -6.1634 -6.1634 -6.1299 -6.1299 -5.9788 -5.9788 -5.9280 -5.9280 -4.2342 -4.2342 -4.0945 -4.0945 -4.0231 -4.0231 -3.8406 -3.8406 0.1629 0.1629 2.0526 2.0526 6.6303 6.6303 7.0597 7.0597 7.7360 7.7360 8.1773 8.1773 9.4334 9.4334 10.2843 10.2843 10.6896 10.6896 11.3076 11.3076 11.6924 11.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5603 0.5718 ( 5863 PWs) bands (ev): -19.3621 -19.3621 -19.3446 -19.3446 -8.8342 -8.8342 -8.8149 -8.8149 -8.7357 -8.7357 -8.7336 -8.7336 -6.3986 -6.3986 -6.3354 -6.3354 -6.2646 -6.2646 -6.2191 -6.2191 -6.1666 -6.1666 -6.1302 -6.1302 -6.0124 -6.0124 -5.9510 -5.9510 -4.2300 -4.2300 -4.1485 -4.1485 -3.9869 -3.9869 -3.9100 -3.9100 0.5990 0.5990 1.2988 1.2988 6.8937 6.8937 7.1402 7.1402 7.9047 7.9047 8.4139 8.4139 9.1599 9.1599 9.5841 9.5841 11.4154 11.4154 11.7873 11.7873 12.2016 12.2016 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1962 0.2859 ( 5841 PWs) bands (ev): -19.3839 -19.3839 -19.3313 -19.3313 -8.8510 -8.8510 -8.7961 -8.7961 -8.7439 -8.7439 -8.7396 -8.7396 -6.4186 -6.4186 -6.3565 -6.3565 -6.2726 -6.2726 -6.2259 -6.2259 -6.1729 -6.1729 -6.1275 -6.1275 -5.9590 -5.9590 -5.9013 -5.9013 -4.2283 -4.2283 -4.0456 -4.0456 -4.0040 -4.0040 -3.8453 -3.8453 -0.0562 -0.0562 2.0435 2.0435 6.6875 6.6875 7.1810 7.1810 7.9525 7.9525 8.5664 8.5664 9.6317 9.6317 10.1431 10.1431 10.7244 10.7244 10.9883 10.9883 11.3494 11.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1962 0.5718 ( 5850 PWs) bands (ev): -19.3642 -19.3642 -19.3441 -19.3441 -8.8347 -8.8347 -8.8145 -8.8145 -8.7399 -8.7399 -8.7377 -8.7377 -6.4212 -6.4212 -6.3471 -6.3471 -6.2900 -6.2900 -6.2301 -6.2301 -6.2026 -6.2026 -6.1439 -6.1439 -5.9537 -5.9537 -5.8858 -5.8858 -4.2017 -4.2017 -4.1117 -4.1117 -3.9764 -3.9764 -3.9182 -3.9182 0.5775 0.5775 1.4082 1.4082 6.6243 6.6243 7.1099 7.1099 7.7689 7.7689 8.2072 8.2072 9.1295 9.1295 9.4978 9.4978 11.1710 11.1710 11.4859 11.4859 12.1563 12.1565 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4764 0.2859 ( 5848 PWs) bands (ev): -19.3806 -19.3806 -19.3325 -19.3325 -8.8508 -8.8508 -8.7981 -8.7981 -8.7425 -8.7425 -8.7387 -8.7387 -6.4538 -6.4538 -6.3561 -6.3561 -6.2551 -6.2551 -6.1923 -6.1923 -6.1643 -6.1643 -6.1324 -6.1324 -5.9786 -5.9786 -5.9227 -5.9227 -4.2264 -4.2264 -4.0966 -4.0966 -4.0264 -4.0264 -3.8408 -3.8408 0.1416 0.1416 2.0550 2.0550 6.4882 6.4882 7.1028 7.1028 7.8799 7.8799 8.1953 8.1953 9.7110 9.7110 10.0629 10.0629 10.5674 10.5674 11.5381 11.5381 11.7118 11.7118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4764 0.5718 ( 5863 PWs) bands (ev): -19.3626 -19.3626 -19.3442 -19.3442 -8.8342 -8.8342 -8.8147 -8.8147 -8.7367 -8.7367 -8.7329 -8.7329 -6.4066 -6.4066 -6.3336 -6.3336 -6.2603 -6.2603 -6.2149 -6.2149 -6.1614 -6.1614 -6.1288 -6.1288 -6.0270 -6.0270 -5.9417 -5.9417 -4.2266 -4.2266 -4.1234 -4.1234 -4.0101 -4.0101 -3.9161 -3.9161 0.5798 0.5798 1.2875 1.2875 6.9446 6.9446 7.2049 7.2049 7.8435 7.8435 8.3749 8.3749 9.4091 9.4091 9.5859 9.5859 10.9562 10.9562 11.6613 11.6613 12.2576 12.2577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7565 0.2859 ( 5859 PWs) bands (ev): -19.3775 -19.3775 -19.3356 -19.3356 -8.8506 -8.8506 -8.7988 -8.7988 -8.7415 -8.7415 -8.7393 -8.7393 -6.4459 -6.4459 -6.3575 -6.3575 -6.2530 -6.2530 -6.1928 -6.1928 -6.1716 -6.1716 -6.1261 -6.1261 -5.9788 -5.9788 -5.9368 -5.9368 -4.2462 -4.2462 -4.0970 -4.0970 -4.0077 -4.0077 -3.8456 -3.8456 0.1934 0.1934 2.0638 2.0638 6.6715 6.6715 6.9548 6.9548 7.7889 7.7889 8.2242 8.2242 9.4297 9.4297 10.1565 10.1565 10.5009 10.5009 11.1769 11.1769 11.6347 11.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7565 0.5718 ( 5857 PWs) bands (ev): -19.3613 -19.3613 -19.3453 -19.3453 -8.8343 -8.8343 -8.8152 -8.8152 -8.7359 -8.7359 -8.7332 -8.7332 -6.3892 -6.3892 -6.3365 -6.3365 -6.2672 -6.2672 -6.2246 -6.2246 -6.1737 -6.1737 -6.1326 -6.1326 -5.9946 -5.9946 -5.9654 -5.9654 -4.2444 -4.2444 -4.1637 -4.1637 -3.9741 -3.9741 -3.8922 -3.8922 0.6283 0.6283 1.3219 1.3219 6.7397 6.7397 7.0038 7.0038 8.0320 8.0320 8.4284 8.4284 9.3396 9.3396 9.7641 9.7641 11.0108 11.0108 11.4140 11.4140 12.0674 12.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3641 0.2859 ( 5858 PWs) bands (ev): -19.3791 -19.3791 -19.3360 -19.3360 -8.8507 -8.8507 -8.7973 -8.7973 -8.7427 -8.7427 -8.7401 -8.7401 -6.4058 -6.4058 -6.3602 -6.3602 -6.2675 -6.2675 -6.2251 -6.2251 -6.1782 -6.1782 -6.1257 -6.1257 -5.9709 -5.9709 -5.9119 -5.9119 -4.2402 -4.2402 -4.0574 -4.0574 -3.9957 -3.9957 -3.8439 -3.8439 0.0330 0.0330 2.0583 2.0583 6.5661 6.5661 7.3330 7.3330 7.8392 7.8392 8.6438 8.6438 9.3924 9.3924 10.2180 10.2180 10.6851 10.6851 10.9862 10.9862 11.3662 11.3662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3641 0.5718 ( 5847 PWs) bands (ev): -19.3623 -19.3623 -19.3458 -19.3458 -8.8350 -8.8350 -8.8153 -8.8153 -8.7386 -8.7386 -8.7381 -8.7381 -6.4027 -6.4027 -6.3429 -6.3429 -6.2962 -6.2962 -6.2544 -6.2544 -6.2024 -6.2024 -6.1503 -6.1503 -5.9468 -5.9468 -5.8946 -5.8946 -4.2341 -4.2341 -4.1592 -4.1592 -3.9356 -3.9356 -3.8733 -3.8733 0.6509 0.6509 1.4625 1.4625 6.3394 6.3394 6.8633 6.8633 7.9487 7.9487 8.2862 8.2862 9.2536 9.2536 9.7234 9.7234 11.0924 11.0924 11.5577 11.5577 11.8201 11.8202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0840 0.2859 ( 5831 PWs) bands (ev): -19.3832 -19.3832 -19.3333 -19.3333 -8.8509 -8.8509 -8.7955 -8.7955 -8.7446 -8.7446 -8.7400 -8.7400 -6.3816 -6.3816 -6.3565 -6.3565 -6.2831 -6.2831 -6.2506 -6.2506 -6.1781 -6.1781 -6.1255 -6.1255 -5.9662 -5.9662 -5.8873 -5.8873 -4.2399 -4.2399 -4.0263 -4.0263 -3.9769 -3.9769 -3.8431 -3.8431 -0.1268 -0.1268 2.0427 2.0427 6.5971 6.5971 7.5770 7.5770 8.0184 8.0184 9.0222 9.0222 9.3685 9.3685 9.8742 9.8742 10.3606 10.3606 10.8055 10.8055 11.4208 11.4209 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 0.7996 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0840 0.5718 ( 5848 PWs) bands (ev): -19.3641 -19.3641 -19.3450 -19.3450 -8.8353 -8.8353 -8.8149 -8.8149 -8.7417 -8.7417 -8.7403 -8.7403 -6.4071 -6.4071 -6.3759 -6.3759 -6.3088 -6.3088 -6.2554 -6.2554 -6.1993 -6.1993 -6.1553 -6.1553 -5.9080 -5.9080 -5.8753 -5.8753 -4.2138 -4.2138 -4.1313 -4.1313 -3.9343 -3.9343 -3.8800 -3.8800 0.6163 0.6163 1.5195 1.5195 6.2596 6.2596 6.9725 6.9725 7.8100 7.8100 8.1238 8.1238 9.0640 9.0640 9.5253 9.5253 11.2293 11.2293 11.5764 11.5765 11.8180 11.8180 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 0.1556 0.1556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3924 0.2859 ( 5851 PWs) bands (ev): -19.3795 -19.3795 -19.3336 -19.3336 -8.8507 -8.8507 -8.7984 -8.7984 -8.7418 -8.7418 -8.7392 -8.7392 -6.4492 -6.4492 -6.3577 -6.3577 -6.2563 -6.2563 -6.1948 -6.1948 -6.1634 -6.1634 -6.1299 -6.1299 -5.9788 -5.9788 -5.9280 -5.9280 -4.2342 -4.2342 -4.0945 -4.0945 -4.0231 -4.0231 -3.8406 -3.8406 0.1629 0.1629 2.0526 2.0526 6.6303 6.6303 7.0597 7.0597 7.7360 7.7360 8.1773 8.1773 9.4334 9.4334 10.2843 10.2843 10.6896 10.6896 11.3076 11.3076 11.6924 11.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3924 0.5718 ( 5863 PWs) bands (ev): -19.3621 -19.3621 -19.3446 -19.3446 -8.8342 -8.8342 -8.8149 -8.8149 -8.7357 -8.7357 -8.7336 -8.7336 -6.3986 -6.3986 -6.3354 -6.3354 -6.2646 -6.2646 -6.2191 -6.2191 -6.1666 -6.1666 -6.1302 -6.1302 -6.0124 -6.0124 -5.9510 -5.9510 -4.2300 -4.2300 -4.1485 -4.1485 -3.9869 -3.9869 -3.9100 -3.9100 0.5990 0.5990 1.2988 1.2988 6.8937 6.8937 7.1402 7.1402 7.9047 7.9047 8.4139 8.4139 9.1599 9.1599 9.5841 9.5841 11.4154 11.4154 11.7873 11.7873 12.2016 12.2016 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6726 0.2859 ( 5859 PWs) bands (ev): -19.3775 -19.3775 -19.3356 -19.3356 -8.8506 -8.8506 -8.7988 -8.7988 -8.7415 -8.7415 -8.7393 -8.7393 -6.4459 -6.4459 -6.3575 -6.3575 -6.2530 -6.2530 -6.1928 -6.1928 -6.1716 -6.1716 -6.1261 -6.1261 -5.9788 -5.9788 -5.9368 -5.9368 -4.2462 -4.2462 -4.0970 -4.0970 -4.0077 -4.0077 -3.8456 -3.8456 0.1934 0.1934 2.0638 2.0638 6.6715 6.6715 6.9548 6.9548 7.7889 7.7889 8.2242 8.2242 9.4297 9.4297 10.1565 10.1565 10.5009 10.5009 11.1769 11.1769 11.6347 11.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6726 0.5718 ( 5857 PWs) bands (ev): -19.3613 -19.3613 -19.3453 -19.3453 -8.8343 -8.8343 -8.8152 -8.8152 -8.7359 -8.7359 -8.7332 -8.7332 -6.3892 -6.3892 -6.3365 -6.3365 -6.2672 -6.2672 -6.2246 -6.2246 -6.1737 -6.1737 -6.1326 -6.1326 -5.9946 -5.9946 -5.9654 -5.9654 -4.2444 -4.2444 -4.1637 -4.1637 -3.9741 -3.9741 -3.8922 -3.8922 0.6283 0.6283 1.3219 1.3219 6.7397 6.7397 7.0038 7.0038 8.0320 8.0320 8.4284 8.4284 9.3396 9.3396 9.7641 9.7641 11.0108 11.0108 11.4140 11.4140 12.0674 12.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9527 0.2859 ( 5846 PWs) bands (ev): -19.3755 -19.3755 -19.3395 -19.3395 -8.8506 -8.8506 -8.7981 -8.7981 -8.7419 -8.7419 -8.7405 -8.7405 -6.4014 -6.4014 -6.3574 -6.3574 -6.2636 -6.2636 -6.2298 -6.2298 -6.1777 -6.1777 -6.1255 -6.1255 -5.9770 -5.9770 -5.9198 -5.9198 -4.2462 -4.2462 -4.0750 -4.0750 -3.9751 -3.9751 -3.8494 -3.8494 0.0876 0.0876 2.0728 2.0728 6.4988 6.4988 7.2680 7.2680 7.9071 7.9071 8.7218 8.7218 9.3429 9.3429 10.2731 10.2731 10.6687 10.6687 11.0058 11.0059 11.2934 11.2935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9527 0.5718 ( 5849 PWs) bands (ev): -19.3609 -19.3609 -19.3471 -19.3471 -8.8352 -8.8352 -8.8158 -8.8158 -8.7387 -8.7387 -8.7374 -8.7374 -6.3891 -6.3891 -6.3385 -6.3385 -6.3005 -6.3005 -6.2728 -6.2728 -6.2021 -6.2021 -6.1541 -6.1541 -5.9429 -5.9429 -5.9001 -5.9001 -4.2513 -4.2513 -4.1806 -4.1806 -3.9144 -3.9144 -3.8525 -3.8525 0.6975 0.6975 1.4992 1.4992 6.1761 6.1761 6.6852 6.6852 8.0624 8.0624 8.3355 8.3355 9.6941 9.6941 10.2440 10.2440 10.3036 10.3036 10.7233 10.7233 12.1655 12.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1679 0.2859 ( 5843 PWs) bands (ev): -19.3766 -19.3766 -19.3398 -19.3398 -8.8507 -8.8507 -8.7970 -8.7970 -8.7434 -8.7434 -8.7403 -8.7403 -6.3756 -6.3756 -6.3481 -6.3481 -6.2743 -6.2743 -6.2568 -6.2568 -6.1790 -6.1790 -6.1282 -6.1282 -5.9829 -5.9829 -5.8975 -5.8975 -4.2407 -4.2407 -4.0600 -4.0600 -3.9623 -3.9623 -3.8432 -3.8432 -0.0118 -0.0118 2.0640 2.0640 6.3773 6.3773 7.5908 7.5908 8.0677 8.0677 9.2115 9.2115 9.3560 9.3560 9.9301 9.9301 10.5490 10.5490 10.7578 10.7578 11.2119 11.2119 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 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 0.1679 0.5718 ( 5858 PWs) bands (ev): -19.3615 -19.3615 -19.3474 -19.3474 -8.8356 -8.8356 -8.8159 -8.8159 -8.7409 -8.7409 -8.7400 -8.7400 -6.3850 -6.3850 -6.3611 -6.3611 -6.3226 -6.3226 -6.2873 -6.2873 -6.1969 -6.1969 -6.1640 -6.1640 -5.9105 -5.9105 -5.8780 -5.8780 -4.2458 -4.2458 -4.1775 -4.1775 -3.8868 -3.8868 -3.8402 -3.8402 0.7054 0.7054 1.5885 1.5885 5.9523 5.9523 6.6950 6.6950 7.9297 7.9297 8.2670 8.2670 9.4967 9.4967 9.7891 9.7891 11.0620 11.0620 11.4150 11.4151 11.7013 11.7013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1122 0.2859 ( 5858 PWs) bands (ev): -19.3791 -19.3791 -19.3360 -19.3360 -8.8507 -8.8507 -8.7973 -8.7973 -8.7427 -8.7427 -8.7401 -8.7401 -6.4058 -6.4058 -6.3602 -6.3602 -6.2675 -6.2675 -6.2251 -6.2251 -6.1782 -6.1782 -6.1257 -6.1257 -5.9709 -5.9709 -5.9119 -5.9119 -4.2402 -4.2402 -4.0574 -4.0574 -3.9957 -3.9957 -3.8439 -3.8439 0.0330 0.0330 2.0583 2.0583 6.5661 6.5661 7.3330 7.3330 7.8392 7.8392 8.6438 8.6438 9.3924 9.3924 10.2180 10.2180 10.6851 10.6851 10.9862 10.9862 11.3662 11.3662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1122 0.5718 ( 5847 PWs) bands (ev): -19.3623 -19.3623 -19.3458 -19.3458 -8.8350 -8.8350 -8.8153 -8.8153 -8.7386 -8.7386 -8.7381 -8.7381 -6.4027 -6.4027 -6.3429 -6.3429 -6.2962 -6.2962 -6.2544 -6.2544 -6.2024 -6.2024 -6.1503 -6.1503 -5.9468 -5.9468 -5.8946 -5.8946 -4.2341 -4.2341 -4.1592 -4.1592 -3.9356 -3.9356 -3.8733 -3.8733 0.6509 0.6509 1.4625 1.4625 6.3394 6.3394 6.8633 6.8633 7.9487 7.9487 8.2862 8.2862 9.2536 9.2536 9.7234 9.7234 11.0924 11.0924 11.5577 11.5577 11.8201 11.8203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0410 ev ! total energy = -395.79573313 Ry Harris-Foulkes estimate = -395.79573313 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -130.90785573 Ry hartree contribution = 90.98546419 Ry xc contribution = -105.33248419 Ry ewald contribution = -250.54077684 Ry smearing contrib. (-TS) = -0.00008057 Ry convergence has been achieved in 14 iterations Writing output data file BaPb.save init_run : 9.19s CPU 26.77s WALL ( 1 calls) electrons : 335.90s CPU 340.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.13s CPU 6.43s WALL ( 1 calls) potinit : 0.46s CPU 2.28s WALL ( 1 calls) Called by electrons: c_bands : 293.19s CPU 295.13s WALL ( 15 calls) sum_band : 37.89s CPU 38.55s WALL ( 15 calls) v_of_rho : 0.40s CPU 1.71s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.38s CPU 1.11s WALL ( 15 calls) newd : 3.86s CPU 4.25s WALL ( 15 calls) mix_rho : 0.67s CPU 1.68s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.83s WALL ( 1953 calls) cegterg : 279.60s CPU 281.28s WALL ( 945 calls) Called by sum_band: sum_band:bec : 4.20s CPU 4.58s WALL ( 945 calls) addusdens : 1.17s CPU 1.20s WALL ( 15 calls) Called by *egterg: h_psi : 153.35s CPU 156.16s WALL ( 4035 calls) s_psi : 17.63s CPU 17.88s WALL ( 4035 calls) g_psi : 0.32s CPU 0.37s WALL ( 3027 calls) cdiaghg : 64.45s CPU 64.16s WALL ( 3909 calls) cegterg:over : 19.43s CPU 18.64s WALL ( 3027 calls) cegterg:upda : 4.17s CPU 5.16s WALL ( 3027 calls) cegterg:last : 2.24s CPU 2.55s WALL ( 945 calls) Called by h_psi: h_psi:vloc : 122.21s CPU 124.05s WALL ( 4035 calls) h_psi:vnl : 30.85s CPU 31.66s WALL ( 4035 calls) add_vuspsi : 12.05s CPU 13.42s WALL ( 4035 calls) General routines calbec : 25.84s CPU 24.93s WALL ( 4980 calls) fft : 0.94s CPU 2.19s WALL ( 459 calls) ffts : 0.06s CPU 0.09s WALL ( 120 calls) fftw : 139.26s CPU 140.63s WALL ( 641776 calls) interpolate : 0.15s CPU 0.22s WALL ( 120 calls) Parallel routines fft_scatter : 80.46s CPU 78.55s WALL ( 642355 calls) PWSCF : 5m58.00s CPU 7m33.86s WALL This run was terminated on: 11:14:11 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=