Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:57 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 32 9 2502 1191 187 Max 54 33 10 2511 1208 195 Sum 1939 1185 345 90251 43175 6861 bravais-lattice index = 14 lattice parameter (alat) = 7.8380 a.u. unit-cell volume = 903.4259 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 7.838016 celldm(2)= 1.210454 celldm(3)= 1.631651 celldm(4)= 0.312418 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 1.210454 0.000000 ) a(3) = ( 0.000000 0.509757 1.549979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.826136 -0.271700 ) b(3) = ( 0.000000 0.000000 0.645170 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) F 7.00 18.99840 F( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1612925), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3225851), wk = 0.0083333 k( 4) = ( 0.0000000 0.1652273 -0.0543399), wk = 0.0166667 k( 5) = ( 0.0000000 0.1652273 0.1069526), wk = 0.0166667 k( 6) = ( 0.0000000 0.1652273 -0.3769250), wk = 0.0166667 k( 7) = ( 0.0000000 0.1652273 -0.2156325), wk = 0.0166667 k( 8) = ( 0.0000000 0.3304545 -0.1086799), wk = 0.0166667 k( 9) = ( 0.0000000 0.3304545 0.0526127), wk = 0.0166667 k( 10) = ( 0.0000000 0.3304545 -0.4312650), wk = 0.0166667 k( 11) = ( 0.0000000 0.3304545 -0.2699724), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 -0.0000000 0.1612925), wk = 0.0166667 k( 14) = ( 0.1666667 -0.0000000 -0.3225851), wk = 0.0166667 k( 15) = ( 0.1666667 0.1652273 -0.0543399), wk = 0.0166667 k( 16) = ( 0.1666667 0.1652273 0.1069526), wk = 0.0166667 k( 17) = ( 0.1666667 0.1652273 -0.3769250), wk = 0.0166667 k( 18) = ( 0.1666667 0.1652273 -0.2156325), wk = 0.0166667 k( 19) = ( 0.1666667 0.3304545 -0.1086799), wk = 0.0166667 k( 20) = ( 0.1666667 0.3304545 0.0526127), wk = 0.0166667 k( 21) = ( 0.1666667 0.3304545 -0.4312650), wk = 0.0166667 k( 22) = ( 0.1666667 0.3304545 -0.2699724), wk = 0.0166667 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 -0.0000000 0.1612925), wk = 0.0166667 k( 25) = ( 0.3333333 -0.0000000 -0.3225851), wk = 0.0166667 k( 26) = ( 0.3333333 0.1652273 -0.0543399), wk = 0.0166667 k( 27) = ( 0.3333333 0.1652273 0.1069526), wk = 0.0166667 k( 28) = ( 0.3333333 0.1652273 -0.3769250), wk = 0.0166667 k( 29) = ( 0.3333333 0.1652273 -0.2156325), wk = 0.0166667 k( 30) = ( 0.3333333 0.3304545 -0.1086799), wk = 0.0166667 k( 31) = ( 0.3333333 0.3304545 0.0526127), wk = 0.0166667 k( 32) = ( 0.3333333 0.3304545 -0.4312650), wk = 0.0166667 k( 33) = ( 0.3333333 0.3304545 -0.2699724), wk = 0.0166667 k( 34) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 0.0000000 0.1612925), wk = 0.0166667 k( 36) = ( -0.5000000 0.0000000 -0.3225851), wk = 0.0083333 k( 37) = ( -0.5000000 0.1652273 -0.0543399), wk = 0.0166667 k( 38) = ( -0.5000000 0.1652273 0.1069526), wk = 0.0166667 k( 39) = ( -0.5000000 0.1652273 -0.3769250), wk = 0.0166667 k( 40) = ( -0.5000000 0.1652273 -0.2156325), wk = 0.0166667 k( 41) = ( -0.5000000 0.3304545 -0.1086799), wk = 0.0166667 k( 42) = ( -0.5000000 0.3304545 0.0526127), wk = 0.0166667 k( 43) = ( -0.5000000 0.3304545 -0.4312650), wk = 0.0166667 k( 44) = ( -0.5000000 0.3304545 -0.2699724), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.1612925), wk = 0.0166667 k( 46) = ( 0.1666667 -0.1652273 0.0543399), wk = 0.0166667 k( 47) = ( 0.1666667 -0.1652273 -0.1069526), wk = 0.0166667 k( 48) = ( 0.1666667 -0.1652273 0.3769250), wk = 0.0166667 k( 49) = ( 0.1666667 -0.1652273 0.2156325), wk = 0.0166667 k( 50) = ( 0.1666667 -0.3304545 0.1086799), wk = 0.0166667 k( 51) = ( 0.1666667 -0.3304545 -0.0526127), wk = 0.0166667 k( 52) = ( 0.1666667 -0.3304545 0.4312650), wk = 0.0166667 k( 53) = ( 0.1666667 -0.3304545 0.2699724), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.1612925), wk = 0.0166667 k( 55) = ( 0.3333333 -0.1652273 0.0543399), wk = 0.0166667 k( 56) = ( 0.3333333 -0.1652273 -0.1069526), wk = 0.0166667 k( 57) = ( 0.3333333 -0.1652273 0.3769250), wk = 0.0166667 k( 58) = ( 0.3333333 -0.1652273 0.2156325), wk = 0.0166667 k( 59) = ( 0.3333333 -0.3304545 0.1086799), wk = 0.0166667 k( 60) = ( 0.3333333 -0.3304545 -0.0526127), wk = 0.0166667 k( 61) = ( 0.3333333 -0.3304545 0.4312650), wk = 0.0166667 k( 62) = ( 0.3333333 -0.3304545 0.2699724), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0166667 k( 12) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 15) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0166667 k( 17) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.1666667 0.2000000 -0.2500000), wk = 0.0166667 k( 19) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0166667 k( 21) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.1666667 0.4000000 -0.2500000), wk = 0.0166667 k( 23) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0166667 k( 24) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0166667 k( 25) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 26) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0166667 k( 27) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0166667 k( 28) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0166667 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0166667 k( 31) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0166667 k( 32) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0166667 k( 33) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0166667 k( 34) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 35) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 36) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 37) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 38) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0166667 k( 39) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 40) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0166667 k( 41) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 42) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0166667 k( 43) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 44) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0166667 k( 45) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0166667 k( 46) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0166667 k( 47) = ( 0.1666667 -0.2000000 -0.2500000), wk = 0.0166667 k( 48) = ( 0.1666667 -0.2000000 0.5000000), wk = 0.0166667 k( 49) = ( 0.1666667 -0.2000000 0.2500000), wk = 0.0166667 k( 50) = ( 0.1666667 -0.4000000 0.0000000), wk = 0.0166667 k( 51) = ( 0.1666667 -0.4000000 -0.2500000), wk = 0.0166667 k( 52) = ( 0.1666667 -0.4000000 0.5000000), wk = 0.0166667 k( 53) = ( 0.1666667 -0.4000000 0.2500000), wk = 0.0166667 k( 54) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0166667 k( 55) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0166667 k( 56) = ( 0.3333333 -0.2000000 -0.2500000), wk = 0.0166667 k( 57) = ( 0.3333333 -0.2000000 0.5000000), wk = 0.0166667 k( 58) = ( 0.3333333 -0.2000000 0.2500000), wk = 0.0166667 k( 59) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0166667 k( 60) = ( 0.3333333 -0.4000000 -0.2500000), wk = 0.0166667 k( 61) = ( 0.3333333 -0.4000000 0.5000000), wk = 0.0166667 k( 62) = ( 0.3333333 -0.4000000 0.2500000), wk = 0.0166667 Dense grid: 90251 G-vectors FFT dimensions: ( 45, 60, 75) Smooth grid: 43175 G-vectors FFT dimensions: ( 36, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 320, 48) NL pseudopotentials 0.32 Mb ( 160, 132) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2509) G-vector shells 0.02 Mb ( 2475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 320, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 132, 2, 48) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.99987, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 16.7 secs total energy = -196.16772403 Ry Harris-Foulkes estimate = -196.42980075 Ry estimated scf accuracy < 0.51090641 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.7 secs total energy = -196.21925538 Ry Harris-Foulkes estimate = -196.31594674 Ry estimated scf accuracy < 0.15872557 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 3.2 total cpu time spent up to now is 38.7 secs total energy = -196.26322931 Ry Harris-Foulkes estimate = -196.28152261 Ry estimated scf accuracy < 0.03760922 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 2.2 total cpu time spent up to now is 47.8 secs total energy = -196.27121018 Ry Harris-Foulkes estimate = -196.27159845 Ry estimated scf accuracy < 0.00089617 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.9 total cpu time spent up to now is 59.6 secs total energy = -196.27141794 Ry Harris-Foulkes estimate = -196.27145247 Ry estimated scf accuracy < 0.00007163 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.1 total cpu time spent up to now is 69.1 secs total energy = -196.27143737 Ry Harris-Foulkes estimate = -196.27144694 Ry estimated scf accuracy < 0.00002129 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 78.3 secs total energy = -196.27144188 Ry Harris-Foulkes estimate = -196.27144192 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 89.0 secs total energy = -196.27144204 Ry Harris-Foulkes estimate = -196.27144204 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5387 PWs) bands (ev): -24.4621 -24.4621 -24.3467 -24.3467 -15.2305 -15.2305 -15.0462 -15.0462 -10.4843 -10.4843 -10.2131 -10.2131 -6.7602 -6.7602 -6.3357 -6.3357 -6.3092 -6.3092 -6.0056 -6.0056 -5.6311 -5.6311 -5.2725 -5.2725 -2.8930 -2.8930 -2.8615 -2.8615 -2.6297 -2.6297 -2.6035 -2.6035 -1.4336 -1.4336 -1.3374 -1.3374 -1.3021 -1.3021 -0.8777 -0.8777 5.6802 5.6802 6.0193 6.0193 6.4599 6.4599 7.7055 7.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1613 ( 5411 PWs) bands (ev): -24.4619 -24.4619 -24.3468 -24.3468 -15.2633 -15.2633 -15.0140 -15.0140 -10.4614 -10.4613 -10.2290 -10.2289 -6.7248 -6.7233 -6.3599 -6.3546 -6.2873 -6.2798 -6.0092 -6.0069 -5.6333 -5.6274 -5.3540 -5.3505 -3.0177 -3.0125 -2.7944 -2.7852 -2.6634 -2.6576 -2.5021 -2.5001 -1.4907 -1.4705 -1.3188 -1.3096 -1.2674 -1.2294 -0.8971 -0.8772 5.7048 5.7081 5.9326 5.9357 6.5752 6.5754 7.4412 7.4426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3226 ( 5386 PWs) bands (ev): -24.4617 -24.4617 -24.3469 -24.3469 -15.2892 -15.2892 -14.9887 -14.9887 -10.4338 -10.4338 -10.2495 -10.2495 -6.6946 -6.6946 -6.3466 -6.3466 -6.2670 -6.2670 -6.0182 -6.0182 -5.6394 -5.6394 -5.4304 -5.4304 -3.0712 -3.0712 -2.8003 -2.8003 -2.6231 -2.6231 -2.4542 -2.4542 -1.4990 -1.4990 -1.3110 -1.3110 -1.1968 -1.1968 -0.8995 -0.8995 5.7780 5.7780 5.8154 5.8154 6.7500 6.7500 7.1546 7.1546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1652-0.0543 ( 5388 PWs) bands (ev): -24.4514 -24.4514 -24.3572 -24.3572 -15.2065 -15.2064 -15.0505 -15.0505 -10.5476 -10.5474 -10.2212 -10.2210 -6.8160 -6.8134 -6.4152 -6.4118 -6.2424 -6.2367 -5.9848 -5.9800 -5.6100 -5.6042 -5.2979 -5.2934 -3.0321 -3.0195 -2.7998 -2.7937 -2.6091 -2.5994 -2.5542 -2.5513 -1.3723 -1.3664 -1.3069 -1.2798 -1.1370 -1.1060 -0.8539 -0.8419 5.5723 5.5785 5.8826 5.8893 6.7868 6.7886 7.3390 7.3441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1652 0.1070 ( 5394 PWs) bands (ev): -24.4513 -24.4513 -24.3573 -24.3573 -15.2204 -15.2204 -15.0383 -15.0382 -10.5505 -10.5505 -10.2109 -10.2109 -6.7623 -6.7583 -6.3835 -6.3797 -6.3165 -6.3129 -5.9707 -5.9684 -5.5349 -5.5267 -5.4196 -5.4153 -3.1095 -3.1016 -2.7389 -2.7249 -2.6711 -2.6655 -2.4552 -2.4533 -1.4955 -1.4807 -1.2479 -1.1967 -1.1048 -1.0824 -0.8662 -0.8548 5.5887 5.5923 5.7783 5.7798 6.9684 6.9705 7.6391 7.6422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1652-0.3769 ( 5398 PWs) bands (ev): -24.4510 -24.4510 -24.3575 -24.3575 -15.2523 -15.2522 -15.0080 -15.0080 -10.4584 -10.4583 -10.2995 -10.2993 -6.7342 -6.7315 -6.3684 -6.3634 -6.3041 -6.3014 -5.9583 -5.9570 -5.6711 -5.6688 -5.3833 -5.3805 -3.0458 -3.0435 -2.8264 -2.8176 -2.6430 -2.6361 -2.4301 -2.4240 -1.5124 -1.4980 -1.2354 -1.1856 -1.0509 -1.0233 -0.9106 -0.9042 5.5440 5.5492 5.9167 5.9187 7.1623 7.1658 7.2562 7.2577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1652-0.2156 ( 5397 PWs) bands (ev): -24.4511 -24.4511 -24.3574 -24.3574 -15.2420 -15.2420 -15.0166 -15.0165 -10.4476 -10.4473 -10.3176 -10.3173 -6.7868 -6.7855 -6.4107 -6.4079 -6.2221 -6.2188 -5.9760 -5.9735 -5.6969 -5.6950 -5.3047 -5.3021 -2.9439 -2.9429 -2.8130 -2.8076 -2.7388 -2.7336 -2.4667 -2.4607 -1.4054 -1.4051 -1.2755 -1.2481 -1.1000 -1.0517 -0.8966 -0.8705 5.5480 5.5544 6.0314 6.0347 6.8173 6.8176 7.1910 7.1954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305-0.1087 ( 5381 PWs) bands (ev): -24.4243 -24.4243 -24.3841 -24.3840 -15.1558 -15.1557 -15.0690 -15.0690 -10.6416 -10.6414 -10.2409 -10.2408 -6.8871 -6.8857 -6.4516 -6.4506 -6.2608 -6.2598 -5.9212 -5.9203 -5.5341 -5.5251 -5.3719 -5.3648 -3.0589 -3.0494 -2.9223 -2.9157 -2.4963 -2.4901 -2.4790 -2.4756 -1.3277 -1.3234 -1.2110 -1.1935 -0.8941 -0.8701 -0.7192 -0.7049 5.3820 5.3848 6.0498 6.0541 6.5568 6.5580 7.4165 7.4221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305 0.0526 ( 5394 PWs) bands (ev): -24.4242 -24.4242 -24.3840 -24.3840 -15.1410 -15.1410 -15.0871 -15.0870 -10.6092 -10.6091 -10.2701 -10.2700 -6.8315 -6.8292 -6.4209 -6.4199 -6.3146 -6.3124 -5.9288 -5.9271 -5.5439 -5.5375 -5.3905 -5.3844 -3.0730 -3.0629 -2.8136 -2.8060 -2.6536 -2.6448 -2.4211 -2.4152 -1.4244 -1.4165 -1.1904 -1.1648 -0.8541 -0.8143 -0.7583 -0.7326 5.4384 5.4399 5.9558 5.9582 6.8757 6.8779 7.7041 7.7142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305-0.4313 ( 5393 PWs) bands (ev): -24.4240 -24.4240 -24.3842 -24.3842 -15.1630 -15.1629 -15.0684 -15.0683 -10.4917 -10.4916 -10.3860 -10.3859 -6.7794 -6.7780 -6.4191 -6.4182 -6.3196 -6.3184 -5.9229 -5.9213 -5.6642 -5.6634 -5.3330 -5.3316 -2.9724 -2.9696 -2.8254 -2.8147 -2.6977 -2.6907 -2.4486 -2.4434 -1.4683 -1.4584 -1.1774 -1.1557 -0.8334 -0.8291 -0.7638 -0.7577 5.4713 5.4741 5.9943 5.9947 7.2533 7.2571 7.7514 7.7530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305-0.2700 ( 5387 PWs) bands (ev): -24.4240 -24.4240 -24.3842 -24.3842 -15.1723 -15.1723 -15.0558 -15.0557 -10.5598 -10.5596 -10.3210 -10.3208 -6.8468 -6.8463 -6.4258 -6.4252 -6.2830 -6.2815 -5.9153 -5.9125 -5.6484 -5.6400 -5.3216 -5.3159 -3.0026 -2.9960 -2.8438 -2.8363 -2.6732 -2.6670 -2.4241 -2.4164 -1.3826 -1.3763 -1.1888 -1.1770 -0.8802 -0.8791 -0.7265 -0.7226 5.4172 5.4212 6.0957 6.0973 6.8102 6.8130 7.4164 7.4197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5379 PWs) bands (ev): -24.4521 -24.4521 -24.3520 -24.3520 -15.2050 -15.2050 -15.0443 -15.0443 -10.4922 -10.4920 -10.2564 -10.2563 -6.7386 -6.7331 -6.3413 -6.3321 -6.3213 -6.3203 -6.1237 -6.1210 -5.6808 -5.6777 -5.3277 -5.3257 -2.8622 -2.8599 -2.7519 -2.7465 -2.6409 -2.6386 -2.5725 -2.5708 -1.4741 -1.4623 -1.3793 -1.3597 -1.2612 -1.2389 -0.8766 -0.8651 5.6640 5.6679 6.0299 6.0303 6.6212 6.6234 7.7514 7.7516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1613 ( 5383 PWs) bands (ev): -24.4519 -24.4519 -24.3521 -24.3521 -15.2339 -15.2339 -15.0167 -15.0166 -10.4709 -10.4708 -10.2694 -10.2692 -6.7070 -6.7024 -6.3805 -6.3751 -6.2938 -6.2859 -6.1164 -6.1123 -5.6733 -5.6686 -5.3982 -5.3945 -2.9352 -2.9312 -2.7432 -2.7393 -2.6110 -2.6081 -2.5156 -2.5121 -1.5257 -1.5085 -1.3429 -1.3257 -1.2234 -1.2059 -0.9073 -0.8904 5.6856 5.6882 5.9656 5.9688 6.7507 6.7524 7.5701 7.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3226 ( 5388 PWs) bands (ev): -24.4517 -24.4517 -24.3522 -24.3522 -15.2568 -15.2567 -14.9951 -14.9950 -10.4456 -10.4453 -10.2865 -10.2862 -6.6803 -6.6775 -6.3675 -6.3625 -6.3075 -6.3026 -6.1072 -6.1022 -5.6575 -5.6553 -5.4784 -5.4741 -2.9782 -2.9758 -2.7544 -2.7538 -2.5714 -2.5676 -2.4781 -2.4743 -1.5281 -1.5207 -1.3528 -1.3423 -1.1705 -1.1597 -0.9377 -0.9252 5.7688 5.7711 5.8381 5.8397 7.0895 7.0907 7.1512 7.1531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1652-0.0543 ( 5398 PWs) bands (ev): -24.4427 -24.4427 -24.3612 -24.3611 -15.1828 -15.1828 -15.0469 -15.0469 -10.5495 -10.5493 -10.2703 -10.2700 -6.7791 -6.7753 -6.4434 -6.4409 -6.2628 -6.2557 -6.0897 -6.0864 -5.6531 -5.6469 -5.3433 -5.3398 -2.9540 -2.9433 -2.7121 -2.7080 -2.6021 -2.5958 -2.5492 -2.5403 -1.4290 -1.4154 -1.3342 -1.3117 -1.0954 -1.0748 -0.8445 -0.8324 5.5870 5.5921 5.9487 5.9521 6.8208 6.8245 7.5052 7.5076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1652 0.1070 ( 5384 PWs) bands (ev): -24.4426 -24.4426 -24.3612 -24.3612 -15.1954 -15.1953 -15.0365 -15.0365 -10.5504 -10.5503 -10.2584 -10.2582 -6.7400 -6.7361 -6.4620 -6.4571 -6.2803 -6.2699 -6.0921 -6.0903 -5.5826 -5.5759 -5.4401 -5.4366 -3.0116 -3.0041 -2.7018 -2.6969 -2.5923 -2.5901 -2.4785 -2.4761 -1.5314 -1.5205 -1.2854 -1.2469 -1.0697 -1.0498 -0.8648 -0.8517 5.6204 5.6232 5.8476 5.8491 6.9872 6.9895 7.7940 7.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1652-0.3769 ( 5386 PWs) bands (ev): -24.4424 -24.4424 -24.3613 -24.3613 -15.2233 -15.2232 -15.0106 -15.0106 -10.4706 -10.4705 -10.3328 -10.3326 -6.7124 -6.7098 -6.4580 -6.4506 -6.2854 -6.2761 -6.0777 -6.0761 -5.6625 -5.6604 -5.4222 -5.4190 -2.9524 -2.9493 -2.7858 -2.7812 -2.5640 -2.5597 -2.4755 -2.4678 -1.5300 -1.5228 -1.2839 -1.2485 -1.0217 -0.9991 -0.9164 -0.9019 5.6087 5.6127 5.9390 5.9421 7.1000 7.1028 7.4745 7.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1652-0.2156 ( 5385 PWs) bands (ev): -24.4425 -24.4425 -24.3613 -24.3613 -15.2140 -15.2139 -15.0177 -15.0177 -10.4624 -10.4621 -10.3519 -10.3516 -6.7511 -6.7489 -6.4492 -6.4457 -6.2586 -6.2530 -6.0715 -6.0690 -5.7160 -5.7120 -5.3458 -5.3430 -2.8627 -2.8604 -2.7812 -2.7769 -2.6698 -2.6658 -2.4901 -2.4824 -1.4314 -1.4198 -1.3299 -1.3126 -1.0601 -1.0335 -0.8861 -0.8682 5.5913 5.5964 6.0496 6.0533 6.8760 6.8772 7.2877 7.2913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3305-0.1087 ( 5390 PWs) bands (ev): -24.4191 -24.4191 -24.3843 -24.3843 -15.1366 -15.1366 -15.0611 -15.0611 -10.6362 -10.6361 -10.2973 -10.2971 -6.8338 -6.8324 -6.5066 -6.5030 -6.2882 -6.2815 -6.0395 -6.0384 -5.5589 -5.5510 -5.4027 -5.3971 -2.9675 -2.9597 -2.8267 -2.8214 -2.5060 -2.5040 -2.4677 -2.4640 -1.4187 -1.4063 -1.2459 -1.2344 -0.8485 -0.8282 -0.7091 -0.6992 5.4413 5.4442 6.0455 6.0488 6.7645 6.7672 7.2713 7.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3305 0.0526 ( 5386 PWs) bands (ev): -24.4191 -24.4191 -24.3843 -24.3843 -15.1242 -15.1242 -15.0769 -15.0769 -10.6069 -10.6068 -10.3175 -10.3174 -6.7988 -6.7972 -6.5176 -6.5112 -6.2953 -6.2858 -6.0579 -6.0565 -5.5603 -5.5550 -5.4096 -5.4045 -2.9739 -2.9645 -2.7361 -2.7311 -2.6326 -2.6225 -2.4332 -2.4281 -1.4917 -1.4827 -1.2290 -1.2103 -0.8172 -0.7865 -0.7408 -0.7207 5.4909 5.4923 5.9967 5.9987 7.0106 7.0130 7.5151 7.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3305-0.4313 ( 5379 PWs) bands (ev): -24.4189 -24.4189 -24.3844 -24.3844 -15.1435 -15.1434 -15.0610 -15.0610 -10.5058 -10.5056 -10.4126 -10.4124 -6.7561 -6.7541 -6.5410 -6.5332 -6.2866 -6.2766 -6.0744 -6.0721 -5.6247 -5.6231 -5.3635 -5.3620 -2.8800 -2.8762 -2.7816 -2.7736 -2.6391 -2.6349 -2.4791 -2.4729 -1.5148 -1.5095 -1.2218 -1.2066 -0.8005 -0.7917 -0.7472 -0.7400 5.5276 5.5302 6.0545 6.0554 7.1815 7.1851 7.6142 7.6225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3305-0.2700 ( 5405 PWs) bands (ev): -24.4189 -24.4189 -24.3844 -24.3844 -15.1512 -15.1511 -15.0499 -15.0498 -10.5644 -10.5642 -10.3629 -10.3627 -6.8062 -6.8048 -6.5069 -6.5009 -6.2921 -6.2842 -6.0460 -6.0435 -5.6378 -5.6306 -5.3518 -5.3470 -2.9107 -2.9045 -2.7664 -2.7583 -2.6595 -2.6554 -2.4435 -2.4345 -1.4423 -1.4353 -1.2392 -1.2297 -0.8407 -0.8282 -0.7166 -0.7117 5.4782 5.4826 6.1133 6.1157 6.9097 6.9128 7.3173 7.3210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5412 PWs) bands (ev): -24.4263 -24.4263 -24.3685 -24.3685 -15.1440 -15.1440 -15.0498 -15.0498 -10.4956 -10.4954 -10.3585 -10.3583 -6.6744 -6.6659 -6.3811 -6.3747 -6.3359 -6.3237 -6.3135 -6.3106 -5.7268 -5.7230 -5.4740 -5.4723 -2.8440 -2.8408 -2.7500 -2.7477 -2.5534 -2.5453 -2.4733 -2.4680 -1.4939 -1.4806 -1.4021 -1.3912 -1.1288 -1.1120 -0.8875 -0.8725 5.7019 5.7074 5.9677 5.9683 6.9709 6.9744 7.6310 7.6311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1613 ( 5397 PWs) bands (ev): -24.4262 -24.4262 -24.3685 -24.3685 -15.1617 -15.1616 -15.0347 -15.0347 -10.4800 -10.4797 -10.3634 -10.3630 -6.6499 -6.6429 -6.4149 -6.4095 -6.3324 -6.3291 -6.3147 -6.3075 -5.6970 -5.6948 -5.5049 -5.5017 -2.8582 -2.8557 -2.7080 -2.7053 -2.5726 -2.5679 -2.4411 -2.4392 -1.5442 -1.5334 -1.4145 -1.4059 -1.1032 -1.0877 -0.9210 -0.9050 5.7421 5.7442 5.9973 5.9999 6.9983 7.0018 7.7699 7.7710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3226 ( 5392 PWs) bands (ev): -24.4261 -24.4261 -24.3686 -24.3686 -15.1758 -15.1758 -15.0231 -15.0231 -10.4618 -10.4614 -10.3708 -10.3703 -6.6256 -6.6215 -6.4095 -6.4011 -6.3801 -6.3724 -6.3101 -6.3041 -5.6499 -5.6438 -5.5561 -5.5491 -2.8676 -2.8658 -2.6574 -2.6560 -2.5963 -2.5950 -2.4184 -2.4177 -1.5595 -1.5496 -1.4652 -1.4498 -1.0776 -1.0618 -0.9572 -0.9392 5.8296 5.8326 5.9508 5.9530 7.1093 7.1139 7.6824 7.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1652-0.0543 ( 5405 PWs) bands (ev): -24.4208 -24.4208 -24.3736 -24.3736 -15.1270 -15.1270 -15.0474 -15.0474 -10.5408 -10.5405 -10.3834 -10.3831 -6.6910 -6.6845 -6.4594 -6.4541 -6.3788 -6.3728 -6.2620 -6.2595 -5.6798 -5.6744 -5.4630 -5.4608 -2.8624 -2.8571 -2.7287 -2.7259 -2.5072 -2.5026 -2.4692 -2.4621 -1.4835 -1.4708 -1.3782 -1.3617 -0.9940 -0.9802 -0.8379 -0.8240 5.6689 5.6744 5.9774 5.9801 6.9523 6.9564 7.5131 7.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1652 0.1070 ( 5386 PWs) bands (ev): -24.4207 -24.4207 -24.3736 -24.3736 -15.1353 -15.1353 -15.0423 -15.0422 -10.5363 -10.5361 -10.3701 -10.3699 -6.6828 -6.6769 -6.5043 -6.4982 -6.3715 -6.3648 -6.2792 -6.2775 -5.6221 -5.6166 -5.4973 -5.4929 -2.8706 -2.8645 -2.7110 -2.7079 -2.5104 -2.5034 -2.4457 -2.4435 -1.5431 -1.5390 -1.3635 -1.3416 -0.9816 -0.9665 -0.8593 -0.8454 5.7444 5.7462 5.9803 5.9830 6.9767 6.9786 7.6261 7.6302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1652-0.3769 ( 5398 PWs) bands (ev): -24.4206 -24.4206 -24.3737 -24.3737 -15.1522 -15.1522 -15.0281 -15.0281 -10.4887 -10.4885 -10.4091 -10.4088 -6.6479 -6.6452 -6.5252 -6.5205 -6.3491 -6.3415 -6.3236 -6.3200 -5.6172 -5.6147 -5.4880 -5.4849 -2.8472 -2.8447 -2.7070 -2.7025 -2.5478 -2.5378 -2.4571 -2.4545 -1.5443 -1.5322 -1.3946 -1.3718 -0.9501 -0.9319 -0.8896 -0.8719 5.7464 5.7481 6.0194 6.0227 7.0250 7.0282 7.7228 7.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1652-0.2156 ( 5404 PWs) bands (ev): -24.4206 -24.4206 -24.3737 -24.3737 -15.1459 -15.1458 -15.0314 -15.0313 -10.4885 -10.4882 -10.4270 -10.4267 -6.6561 -6.6517 -6.4956 -6.4930 -6.3543 -6.3486 -6.2905 -6.2856 -5.6831 -5.6785 -5.4494 -5.4469 -2.8350 -2.8339 -2.7178 -2.7141 -2.5719 -2.5666 -2.4619 -2.4558 -1.4804 -1.4591 -1.4112 -1.4019 -0.9677 -0.9527 -0.8600 -0.8447 5.6780 5.6823 6.0145 6.0193 7.0220 7.0230 7.5358 7.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3305-0.1087 ( 5398 PWs) bands (ev): -24.4069 -24.4069 -24.3867 -24.3867 -15.0934 -15.0934 -15.0494 -15.0494 -10.6117 -10.6115 -10.4252 -10.4249 -6.7055 -6.7024 -6.5635 -6.5604 -6.3821 -6.3777 -6.2813 -6.2781 -5.5740 -5.5689 -5.4716 -5.4689 -2.8429 -2.8397 -2.7268 -2.7228 -2.5089 -2.5056 -2.4141 -2.4113 -1.5161 -1.5074 -1.3386 -1.3307 -0.7573 -0.7451 -0.6835 -0.6811 5.6304 5.6340 6.0342 6.0366 6.9346 6.9378 7.1342 7.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3305 0.0526 ( 5389 PWs) bands (ev): -24.4068 -24.4068 -24.3867 -24.3867 -15.0873 -15.0872 -15.0592 -15.0592 -10.5897 -10.5896 -10.4275 -10.4274 -6.7148 -6.7097 -6.5873 -6.5796 -6.4011 -6.3954 -6.2879 -6.2853 -5.5567 -5.5537 -5.4476 -5.4442 -2.8264 -2.8203 -2.7089 -2.7046 -2.5481 -2.5415 -2.4438 -2.4399 -1.5329 -1.5301 -1.3129 -1.3011 -0.7471 -0.7305 -0.7052 -0.6960 5.6664 5.6683 6.0494 6.0512 7.0358 7.0387 7.2976 7.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3305-0.4313 ( 5387 PWs) bands (ev): -24.4067 -24.4067 -24.3868 -24.3868 -15.0990 -15.0990 -15.0509 -15.0508 -10.5295 -10.5292 -10.4739 -10.4735 -6.6842 -6.6816 -6.6368 -6.6308 -6.3637 -6.3531 -6.3474 -6.3390 -5.5501 -5.5464 -5.4148 -5.4120 -2.7799 -2.7757 -2.7246 -2.7211 -2.5548 -2.5504 -2.5282 -2.5219 -1.5251 -1.5175 -1.3054 -1.2903 -0.7351 -0.7276 -0.7090 -0.7020 5.6675 5.6705 6.0855 6.0890 7.1064 7.1078 7.4645 7.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3305-0.2700 ( 5399 PWs) bands (ev): -24.4068 -24.4068 -24.3868 -24.3868 -15.1026 -15.1026 -15.0437 -15.0436 -10.5665 -10.5664 -10.4562 -10.4561 -6.6945 -6.6898 -6.5879 -6.5815 -6.3881 -6.3833 -6.3001 -6.2970 -5.5890 -5.5842 -5.4192 -5.4163 -2.8052 -2.8024 -2.7146 -2.7071 -2.5811 -2.5780 -2.4609 -2.4524 -1.5038 -1.4944 -1.3293 -1.3180 -0.7523 -0.7424 -0.6879 -0.6819 5.6293 5.6342 6.0615 6.0660 7.0480 7.0494 7.2678 7.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5414 PWs) bands (ev): -24.3951 -24.3951 -24.3951 -24.3951 -15.0828 -15.0828 -15.0828 -15.0828 -10.4543 -10.4543 -10.4540 -10.4540 -6.5574 -6.5574 -6.5491 -6.5491 -6.3336 -6.3336 -6.3257 -6.3257 -5.6434 -5.6434 -5.6427 -5.6427 -2.8229 -2.8229 -2.8192 -2.8192 -2.4651 -2.4651 -2.4556 -2.4556 -1.4428 -1.4428 -1.4332 -1.4332 -0.9709 -0.9709 -0.9557 -0.9557 5.8217 5.8217 5.8250 5.8250 7.3657 7.3657 7.3678 7.3678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1613 ( 5406 PWs) bands (ev): -24.3951 -24.3951 -24.3950 -24.3950 -15.0844 -15.0844 -15.0844 -15.0844 -10.4482 -10.4482 -10.4478 -10.4478 -6.5399 -6.5399 -6.5323 -6.5322 -6.3690 -6.3690 -6.3608 -6.3608 -5.6281 -5.6281 -5.6224 -5.6224 -2.8006 -2.8006 -2.7972 -2.7972 -2.4619 -2.4619 -2.4547 -2.4547 -1.4952 -1.4952 -1.4830 -1.4830 -0.9774 -0.9774 -0.9606 -0.9605 5.8903 5.8903 5.8941 5.8941 7.4087 7.4087 7.4131 7.4131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3226 ( 5428 PWs) bands (ev): -24.3950 -24.3950 -24.3950 -24.3950 -15.0861 -15.0861 -15.0860 -15.0860 -10.4422 -10.4422 -10.4417 -10.4417 -6.5109 -6.5109 -6.5084 -6.5084 -6.4113 -6.4113 -6.4053 -6.4053 -5.6126 -5.6126 -5.6049 -5.6049 -2.7763 -2.7763 -2.7745 -2.7745 -2.4566 -2.4566 -2.4559 -2.4559 -1.5460 -1.5460 -1.5331 -1.5331 -0.9851 -0.9851 -0.9676 -0.9676 5.9543 5.9543 5.9571 5.9571 7.4402 7.4402 7.4438 7.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652-0.0543 ( 5408 PWs) bands (ev): -24.3948 -24.3948 -24.3948 -24.3948 -15.0732 -15.0732 -15.0732 -15.0732 -10.4889 -10.4888 -10.4885 -10.4885 -6.5663 -6.5663 -6.5577 -6.5577 -6.3831 -6.3831 -6.3737 -6.3737 -5.6025 -5.6025 -5.5986 -5.5986 -2.8084 -2.8084 -2.8037 -2.8037 -2.4407 -2.4407 -2.4340 -2.4340 -1.4424 -1.4424 -1.4283 -1.4283 -0.8845 -0.8844 -0.8697 -0.8697 5.8371 5.8371 5.8417 5.8418 7.2240 7.2240 7.2266 7.2266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652 0.1070 ( 5392 PWs) bands (ev): -24.3948 -24.3948 -24.3947 -24.3947 -15.0750 -15.0750 -15.0750 -15.0750 -10.4784 -10.4784 -10.4779 -10.4779 -6.5814 -6.5814 -6.5731 -6.5731 -6.4062 -6.4062 -6.3964 -6.3964 -5.5754 -5.5754 -5.5691 -5.5691 -2.7833 -2.7833 -2.7766 -2.7766 -2.4570 -2.4570 -2.4481 -2.4481 -1.4619 -1.4619 -1.4490 -1.4490 -0.8919 -0.8919 -0.8777 -0.8777 5.9240 5.9240 5.9283 5.9283 7.2219 7.2219 7.2258 7.2258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652-0.3769 ( 5400 PWs) bands (ev): -24.3948 -24.3948 -24.3947 -24.3947 -15.0766 -15.0766 -15.0766 -15.0766 -10.4735 -10.4735 -10.4729 -10.4729 -6.5457 -6.5457 -6.5383 -6.5382 -6.4545 -6.4544 -6.4451 -6.4451 -5.5541 -5.5540 -5.5473 -5.5473 -2.7720 -2.7720 -2.7663 -2.7663 -2.4801 -2.4801 -2.4735 -2.4735 -1.4934 -1.4934 -1.4730 -1.4730 -0.8872 -0.8872 -0.8692 -0.8692 5.9282 5.9282 5.9343 5.9343 7.3529 7.3529 7.3590 7.3590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1652-0.2156 ( 5394 PWs) bands (ev): -24.3948 -24.3948 -24.3947 -24.3947 -15.0748 -15.0748 -15.0748 -15.0748 -10.4839 -10.4839 -10.4835 -10.4835 -6.5252 -6.5252 -6.5170 -6.5170 -6.4392 -6.4392 -6.4301 -6.4301 -5.5791 -5.5791 -5.5741 -5.5740 -2.7983 -2.7983 -2.7945 -2.7945 -2.4639 -2.4639 -2.4589 -2.4589 -1.4733 -1.4733 -1.4518 -1.4518 -0.8796 -0.8796 -0.8610 -0.8610 5.8457 5.8457 5.8521 5.8521 7.3443 7.3443 7.3496 7.3496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305-0.1087 ( 5402 PWs) bands (ev): -24.3944 -24.3944 -24.3943 -24.3943 -15.0575 -15.0575 -15.0574 -15.0574 -10.5446 -10.5446 -10.5443 -10.5443 -6.5736 -6.5736 -6.5663 -6.5663 -6.4565 -6.4565 -6.4491 -6.4491 -5.5403 -5.5403 -5.5377 -5.5377 -2.7721 -2.7721 -2.7688 -2.7687 -2.4311 -2.4311 -2.4262 -2.4262 -1.4608 -1.4608 -1.4545 -1.4544 -0.6913 -0.6912 -0.6822 -0.6822 5.8914 5.8915 5.8951 5.8951 7.0165 7.0165 7.0190 7.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305 0.0526 ( 5388 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -15.0594 -15.0594 -15.0593 -15.0593 -10.5326 -10.5326 -10.5321 -10.5321 -6.6085 -6.6085 -6.5999 -6.5999 -6.4678 -6.4678 -6.4583 -6.4583 -5.5051 -5.5051 -5.5002 -5.5002 -2.7511 -2.7511 -2.7451 -2.7451 -2.4859 -2.4859 -2.4754 -2.4754 -1.4350 -1.4350 -1.4254 -1.4254 -0.6980 -0.6980 -0.6913 -0.6913 5.9188 5.9188 5.9222 5.9222 7.0947 7.0947 7.0966 7.0967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305-0.4313 ( 5376 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -15.0611 -15.0611 -15.0611 -15.0611 -10.5239 -10.5239 -10.5233 -10.5233 -6.6223 -6.6223 -6.6140 -6.6140 -6.4804 -6.4804 -6.4724 -6.4724 -5.4740 -5.4740 -5.4692 -5.4692 -2.7401 -2.7401 -2.7356 -2.7356 -2.5411 -2.5411 -2.5302 -2.5302 -1.4173 -1.4173 -1.4015 -1.4015 -0.6956 -0.6956 -0.6871 -0.6871 5.8940 5.8940 5.8996 5.8996 7.2554 7.2555 7.2590 7.2590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305-0.2700 ( 5404 PWs) bands (ev): -24.3943 -24.3943 -24.3943 -24.3943 -15.0592 -15.0592 -15.0592 -15.0592 -10.5360 -10.5360 -10.5356 -10.5356 -6.5658 -6.5658 -6.5602 -6.5602 -6.4934 -6.4934 -6.4889 -6.4889 -5.5055 -5.5055 -5.5022 -5.5022 -2.7584 -2.7584 -2.7566 -2.7566 -2.4960 -2.4960 -2.4855 -2.4855 -1.4399 -1.4399 -1.4239 -1.4239 -0.6895 -0.6895 -0.6788 -0.6788 5.8621 5.8622 5.8678 5.8678 7.1869 7.1870 7.1912 7.1913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1613 ( 5383 PWs) bands (ev): -24.4519 -24.4519 -24.3521 -24.3521 -15.2339 -15.2339 -15.0167 -15.0166 -10.4709 -10.4708 -10.2694 -10.2692 -6.7070 -6.7024 -6.3805 -6.3751 -6.2938 -6.2859 -6.1164 -6.1123 -5.6733 -5.6686 -5.3982 -5.3945 -2.9352 -2.9312 -2.7432 -2.7393 -2.6109 -2.6081 -2.5156 -2.5121 -1.5258 -1.5085 -1.3429 -1.3257 -1.2234 -1.2059 -0.9073 -0.8904 5.6856 5.6882 5.9656 5.9688 6.7506 6.7524 7.5701 7.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1652 0.0543 ( 5398 PWs) bands (ev): -24.4427 -24.4427 -24.3612 -24.3611 -15.1828 -15.1828 -15.0469 -15.0469 -10.5495 -10.5493 -10.2703 -10.2700 -6.7791 -6.7753 -6.4434 -6.4409 -6.2628 -6.2557 -6.0897 -6.0864 -5.6531 -5.6469 -5.3433 -5.3398 -2.9540 -2.9433 -2.7121 -2.7080 -2.6021 -2.5958 -2.5492 -2.5403 -1.4290 -1.4154 -1.3342 -1.3117 -1.0954 -1.0748 -0.8445 -0.8324 5.5870 5.5921 5.9487 5.9521 6.8207 6.8245 7.5052 7.5076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1652-0.1070 ( 5384 PWs) bands (ev): -24.4426 -24.4426 -24.3612 -24.3612 -15.1954 -15.1953 -15.0365 -15.0365 -10.5504 -10.5503 -10.2584 -10.2582 -6.7400 -6.7361 -6.4620 -6.4571 -6.2803 -6.2699 -6.0921 -6.0903 -5.5826 -5.5759 -5.4401 -5.4366 -3.0116 -3.0041 -2.7018 -2.6969 -2.5923 -2.5901 -2.4785 -2.4761 -1.5314 -1.5205 -1.2854 -1.2469 -1.0697 -1.0498 -0.8648 -0.8517 5.6204 5.6232 5.8476 5.8491 6.9872 6.9895 7.7940 7.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1652 0.3769 ( 5386 PWs) bands (ev): -24.4424 -24.4424 -24.3613 -24.3613 -15.2233 -15.2232 -15.0106 -15.0106 -10.4706 -10.4705 -10.3328 -10.3326 -6.7124 -6.7098 -6.4580 -6.4506 -6.2854 -6.2761 -6.0777 -6.0761 -5.6625 -5.6604 -5.4222 -5.4190 -2.9524 -2.9493 -2.7858 -2.7812 -2.5640 -2.5597 -2.4755 -2.4678 -1.5300 -1.5228 -1.2839 -1.2485 -1.0217 -0.9991 -0.9164 -0.9019 5.6087 5.6127 5.9390 5.9420 7.1001 7.1028 7.4745 7.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1652 0.2156 ( 5385 PWs) bands (ev): -24.4425 -24.4425 -24.3613 -24.3613 -15.2140 -15.2139 -15.0177 -15.0177 -10.4624 -10.4621 -10.3519 -10.3516 -6.7511 -6.7489 -6.4492 -6.4457 -6.2586 -6.2530 -6.0715 -6.0690 -5.7160 -5.7120 -5.3458 -5.3430 -2.8627 -2.8604 -2.7812 -2.7769 -2.6698 -2.6658 -2.4901 -2.4824 -1.4314 -1.4198 -1.3299 -1.3126 -1.0601 -1.0335 -0.8860 -0.8682 5.5913 5.5965 6.0496 6.0533 6.8760 6.8772 7.2878 7.2913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3305 0.1087 ( 5390 PWs) bands (ev): -24.4191 -24.4191 -24.3843 -24.3843 -15.1366 -15.1366 -15.0611 -15.0611 -10.6362 -10.6361 -10.2973 -10.2971 -6.8338 -6.8324 -6.5066 -6.5030 -6.2882 -6.2815 -6.0395 -6.0384 -5.5589 -5.5510 -5.4027 -5.3971 -2.9675 -2.9597 -2.8268 -2.8214 -2.5060 -2.5040 -2.4677 -2.4640 -1.4187 -1.4062 -1.2459 -1.2344 -0.8485 -0.8282 -0.7090 -0.6992 5.4413 5.4443 6.0455 6.0488 6.7645 6.7672 7.2713 7.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3305-0.0526 ( 5386 PWs) bands (ev): -24.4191 -24.4191 -24.3843 -24.3843 -15.1242 -15.1242 -15.0769 -15.0769 -10.6069 -10.6068 -10.3175 -10.3174 -6.7988 -6.7972 -6.5176 -6.5112 -6.2953 -6.2858 -6.0579 -6.0565 -5.5603 -5.5550 -5.4096 -5.4045 -2.9739 -2.9645 -2.7361 -2.7311 -2.6326 -2.6225 -2.4332 -2.4281 -1.4917 -1.4827 -1.2290 -1.2103 -0.8172 -0.7865 -0.7408 -0.7207 5.4909 5.4923 5.9967 5.9987 7.0106 7.0130 7.5151 7.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3305 0.4313 ( 5379 PWs) bands (ev): -24.4189 -24.4189 -24.3844 -24.3844 -15.1435 -15.1434 -15.0610 -15.0610 -10.5058 -10.5056 -10.4126 -10.4124 -6.7561 -6.7541 -6.5410 -6.5332 -6.2866 -6.2766 -6.0744 -6.0721 -5.6247 -5.6231 -5.3635 -5.3620 -2.8800 -2.8762 -2.7816 -2.7736 -2.6391 -2.6349 -2.4791 -2.4729 -1.5148 -1.5095 -1.2218 -1.2066 -0.8005 -0.7917 -0.7472 -0.7400 5.5276 5.5302 6.0545 6.0554 7.1816 7.1851 7.6142 7.6224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3305 0.2700 ( 5405 PWs) bands (ev): -24.4189 -24.4189 -24.3844 -24.3844 -15.1512 -15.1511 -15.0499 -15.0498 -10.5644 -10.5642 -10.3629 -10.3627 -6.8062 -6.8048 -6.5069 -6.5009 -6.2921 -6.2842 -6.0460 -6.0435 -5.6378 -5.6306 -5.3518 -5.3470 -2.9107 -2.9046 -2.7664 -2.7583 -2.6595 -2.6554 -2.4435 -2.4345 -1.4423 -1.4353 -1.2392 -1.2297 -0.8407 -0.8282 -0.7166 -0.7117 5.4782 5.4826 6.1133 6.1157 6.9097 6.9128 7.3173 7.3210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1613 ( 5397 PWs) bands (ev): -24.4262 -24.4262 -24.3685 -24.3685 -15.1617 -15.1616 -15.0347 -15.0347 -10.4800 -10.4797 -10.3634 -10.3630 -6.6499 -6.6429 -6.4149 -6.4095 -6.3325 -6.3291 -6.3147 -6.3075 -5.6970 -5.6948 -5.5049 -5.5017 -2.8582 -2.8557 -2.7080 -2.7053 -2.5726 -2.5679 -2.4411 -2.4392 -1.5442 -1.5334 -1.4145 -1.4059 -1.1032 -1.0877 -0.9210 -0.9050 5.7421 5.7442 5.9973 5.9999 6.9983 7.0018 7.7699 7.7710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1652 0.0543 ( 5405 PWs) bands (ev): -24.4208 -24.4208 -24.3736 -24.3736 -15.1270 -15.1270 -15.0474 -15.0474 -10.5408 -10.5405 -10.3834 -10.3831 -6.6910 -6.6845 -6.4594 -6.4541 -6.3787 -6.3728 -6.2620 -6.2595 -5.6798 -5.6744 -5.4630 -5.4608 -2.8624 -2.8571 -2.7287 -2.7260 -2.5072 -2.5026 -2.4692 -2.4622 -1.4835 -1.4708 -1.3782 -1.3617 -0.9940 -0.9802 -0.8379 -0.8240 5.6689 5.6744 5.9774 5.9801 6.9523 6.9564 7.5131 7.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1652-0.1070 ( 5386 PWs) bands (ev): -24.4207 -24.4207 -24.3736 -24.3736 -15.1353 -15.1353 -15.0423 -15.0422 -10.5363 -10.5361 -10.3701 -10.3699 -6.6828 -6.6770 -6.5043 -6.4982 -6.3715 -6.3647 -6.2792 -6.2775 -5.6221 -5.6166 -5.4973 -5.4929 -2.8706 -2.8645 -2.7110 -2.7079 -2.5104 -2.5034 -2.4457 -2.4435 -1.5431 -1.5390 -1.3635 -1.3416 -0.9816 -0.9665 -0.8593 -0.8454 5.7444 5.7462 5.9803 5.9830 6.9767 6.9786 7.6260 7.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1652 0.3769 ( 5398 PWs) bands (ev): -24.4206 -24.4206 -24.3737 -24.3737 -15.1522 -15.1522 -15.0281 -15.0281 -10.4887 -10.4885 -10.4091 -10.4088 -6.6479 -6.6452 -6.5252 -6.5205 -6.3491 -6.3415 -6.3236 -6.3200 -5.6172 -5.6147 -5.4880 -5.4849 -2.8472 -2.8447 -2.7070 -2.7025 -2.5478 -2.5378 -2.4571 -2.4545 -1.5443 -1.5322 -1.3946 -1.3718 -0.9501 -0.9319 -0.8896 -0.8719 5.7464 5.7481 6.0194 6.0227 7.0250 7.0283 7.7228 7.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1652 0.2156 ( 5404 PWs) bands (ev): -24.4206 -24.4206 -24.3737 -24.3737 -15.1459 -15.1458 -15.0314 -15.0313 -10.4885 -10.4882 -10.4270 -10.4267 -6.6561 -6.6517 -6.4956 -6.4930 -6.3543 -6.3486 -6.2905 -6.2856 -5.6831 -5.6785 -5.4494 -5.4469 -2.8350 -2.8339 -2.7178 -2.7141 -2.5719 -2.5666 -2.4619 -2.4558 -1.4804 -1.4591 -1.4112 -1.4019 -0.9677 -0.9528 -0.8600 -0.8447 5.6780 5.6823 6.0145 6.0193 7.0221 7.0231 7.5358 7.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3305 0.1087 ( 5398 PWs) bands (ev): -24.4069 -24.4069 -24.3867 -24.3867 -15.0934 -15.0934 -15.0494 -15.0494 -10.6117 -10.6115 -10.4252 -10.4249 -6.7055 -6.7024 -6.5635 -6.5604 -6.3821 -6.3777 -6.2813 -6.2781 -5.5740 -5.5689 -5.4716 -5.4689 -2.8429 -2.8397 -2.7269 -2.7228 -2.5089 -2.5056 -2.4141 -2.4113 -1.5161 -1.5074 -1.3386 -1.3307 -0.7573 -0.7452 -0.6835 -0.6811 5.6304 5.6340 6.0342 6.0366 6.9346 6.9377 7.1342 7.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3305-0.0526 ( 5389 PWs) bands (ev): -24.4068 -24.4068 -24.3867 -24.3867 -15.0873 -15.0872 -15.0592 -15.0592 -10.5897 -10.5896 -10.4275 -10.4274 -6.7148 -6.7097 -6.5873 -6.5796 -6.4011 -6.3954 -6.2879 -6.2853 -5.5567 -5.5537 -5.4476 -5.4442 -2.8264 -2.8203 -2.7089 -2.7047 -2.5481 -2.5415 -2.4438 -2.4399 -1.5329 -1.5301 -1.3129 -1.3011 -0.7471 -0.7305 -0.7052 -0.6960 5.6664 5.6683 6.0494 6.0512 7.0358 7.0387 7.2976 7.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3305 0.4313 ( 5387 PWs) bands (ev): -24.4067 -24.4067 -24.3868 -24.3868 -15.0990 -15.0990 -15.0509 -15.0508 -10.5295 -10.5292 -10.4739 -10.4735 -6.6842 -6.6816 -6.6368 -6.6308 -6.3637 -6.3531 -6.3474 -6.3390 -5.5501 -5.5464 -5.4148 -5.4120 -2.7799 -2.7757 -2.7246 -2.7211 -2.5548 -2.5504 -2.5282 -2.5219 -1.5251 -1.5175 -1.3054 -1.2903 -0.7351 -0.7276 -0.7090 -0.7021 5.6675 5.6705 6.0855 6.0890 7.1064 7.1078 7.4645 7.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3305 0.2700 ( 5399 PWs) bands (ev): -24.4068 -24.4068 -24.3868 -24.3868 -15.1026 -15.1026 -15.0437 -15.0436 -10.5665 -10.5664 -10.4562 -10.4561 -6.6945 -6.6898 -6.5879 -6.5815 -6.3881 -6.3833 -6.3001 -6.2970 -5.5891 -5.5842 -5.4192 -5.4163 -2.8052 -2.8024 -2.7146 -2.7071 -2.5811 -2.5780 -2.4609 -2.4524 -1.5038 -1.4944 -1.3293 -1.3180 -0.7523 -0.7424 -0.6879 -0.6819 5.6293 5.6342 6.0615 6.0660 7.0481 7.0494 7.2678 7.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2533 ev ! total energy = -196.27144205 Ry Harris-Foulkes estimate = -196.27144205 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.92853168 Ry hartree contribution = 73.35209544 Ry xc contribution = -52.79753557 Ry ewald contribution = -100.89747024 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H2CClF.save init_run : 6.89s CPU 3.75s WALL ( 1 calls) electrons : 177.51s CPU 92.19s WALL ( 1 calls) Called by init_run: wfcinit : 5.62s CPU 2.93s WALL ( 1 calls) potinit : 0.24s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 152.06s CPU 78.68s WALL ( 9 calls) sum_band : 23.36s CPU 12.29s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.06s WALL ( 10 calls) newd : 1.89s CPU 1.12s WALL ( 10 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.30s WALL ( 1178 calls) cegterg : 147.16s CPU 76.17s WALL ( 558 calls) Called by sum_band: sum_band:bec : 4.78s CPU 2.43s WALL ( 558 calls) addusdens : 0.83s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 99.01s CPU 51.72s WALL ( 2138 calls) s_psi : 5.36s CPU 2.74s WALL ( 2138 calls) g_psi : 0.21s CPU 0.10s WALL ( 1518 calls) cdiaghg : 33.10s CPU 16.87s WALL ( 2076 calls) cegterg:over : 5.22s CPU 2.68s WALL ( 1518 calls) cegterg:upda : 3.91s CPU 1.96s WALL ( 1518 calls) cegterg:last : 1.42s CPU 0.72s WALL ( 558 calls) cdiaghg:chol : 1.98s CPU 0.94s WALL ( 2076 calls) cdiaghg:inve : 1.07s CPU 0.53s WALL ( 2076 calls) cdiaghg:para : 1.58s CPU 0.88s WALL ( 4152 calls) Called by h_psi: h_psi:vloc : 85.81s CPU 44.89s WALL ( 2138 calls) h_psi:vnl : 12.96s CPU 6.70s WALL ( 2138 calls) add_vuspsi : 7.28s CPU 3.69s WALL ( 2138 calls) General routines calbec : 7.51s CPU 3.95s WALL ( 2696 calls) fft : 0.34s CPU 0.18s WALL ( 294 calls) ffts : 0.08s CPU 0.03s WALL ( 76 calls) fftw : 94.16s CPU 49.26s WALL ( 367908 calls) interpolate : 0.14s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 33.81s CPU 17.76s WALL ( 368278 calls) PWSCF : 3m 9.49s CPU 1m45.02s WALL This run was terminated on: 15:42:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=