Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:56 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 file B.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 71 43 12 2730 1297 194 Max 72 44 13 2736 1318 199 Sum 2581 1581 437 98319 47101 7075 bravais-lattice index = 14 lattice parameter (alat) = 9.9494 a.u. unit-cell volume = 984.8952 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 5 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 9.949407 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.001571 celldm(5)= -0.001571 celldm(6)= -0.001571 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001571 0.999999 0.000000 ) a(3) = ( -0.001571 -0.001573 0.999998 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001571 0.001573 ) b(2) = ( 0.000000 1.000001 0.001573 ) b(3) = ( 0.000000 0.000000 1.000002 ) 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 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 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. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found 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= 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 0.2000005), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000010), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000002 0.0003147), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000002 0.2003151), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000002 0.4003156), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000002 -0.3996863), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000002 -0.1996858), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000005 0.0006293), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000005 0.2006298), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000005 0.4006303), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000005 -0.3993717), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000005 -0.1993712), wk = 0.0160000 k( 14) = ( 0.2000000 0.0003142 0.0003147), wk = 0.0160000 k( 15) = ( 0.2000000 0.0003142 0.2003151), wk = 0.0160000 k( 16) = ( 0.2000000 0.0003142 0.4003156), wk = 0.0160000 k( 17) = ( 0.2000000 0.0003142 -0.3996863), wk = 0.0160000 k( 18) = ( 0.2000000 0.0003142 -0.1996858), wk = 0.0160000 k( 19) = ( 0.2000000 0.2003144 0.0006293), wk = 0.0160000 k( 20) = ( 0.2000000 0.2003144 0.2006298), wk = 0.0160000 k( 21) = ( 0.2000000 0.2003144 0.4006303), wk = 0.0160000 k( 22) = ( 0.2000000 0.2003144 -0.3993717), wk = 0.0160000 k( 23) = ( 0.2000000 0.2003144 -0.1993712), wk = 0.0160000 k( 24) = ( 0.2000000 0.4003147 0.0009440), wk = 0.0160000 k( 25) = ( 0.2000000 0.4003147 0.2009445), wk = 0.0160000 k( 26) = ( 0.2000000 0.4003147 0.4009450), wk = 0.0160000 k( 27) = ( 0.2000000 0.4003147 -0.3990570), wk = 0.0160000 k( 28) = ( 0.2000000 0.4003147 -0.1990565), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3996863 -0.0003147), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3996863 0.1996858), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3996863 0.3996863), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3996863 -0.4003156), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3996863 -0.2003151), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1996861 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1996861 0.2000005), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1996861 0.4000010), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1996861 -0.4000010), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1996861 -0.2000005), wk = 0.0160000 k( 39) = ( 0.4000000 0.0006283 0.0006293), wk = 0.0160000 k( 40) = ( 0.4000000 0.0006283 0.2006298), wk = 0.0160000 k( 41) = ( 0.4000000 0.0006283 0.4006303), wk = 0.0160000 k( 42) = ( 0.4000000 0.0006283 -0.3993717), wk = 0.0160000 k( 43) = ( 0.4000000 0.0006283 -0.1993712), wk = 0.0160000 k( 44) = ( 0.4000000 0.2006286 0.0009440), wk = 0.0160000 k( 45) = ( 0.4000000 0.2006286 0.2009445), wk = 0.0160000 k( 46) = ( 0.4000000 0.2006286 0.4009450), wk = 0.0160000 k( 47) = ( 0.4000000 0.2006286 -0.3990570), wk = 0.0160000 k( 48) = ( 0.4000000 0.2006286 -0.1990565), wk = 0.0160000 k( 49) = ( 0.4000000 0.4006288 0.0012586), wk = 0.0160000 k( 50) = ( 0.4000000 0.4006288 0.2012591), wk = 0.0160000 k( 51) = ( 0.4000000 0.4006288 0.4012596), wk = 0.0160000 k( 52) = ( 0.4000000 0.4006288 -0.3987424), wk = 0.0160000 k( 53) = ( 0.4000000 0.4006288 -0.1987419), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3993722 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3993722 0.2000005), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3993722 0.4000010), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3993722 -0.4000010), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3993722 -0.2000005), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1993719 0.0003147), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1993719 0.2003151), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1993719 0.4003156), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1993719 -0.3996863), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1993719 -0.1996858), 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 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 98319 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47101 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 342, 68) NL pseudopotentials 0.36 Mb ( 171, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2736) G-vector shells 0.02 Mb ( 2128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 342, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.29 Mb ( 138, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 55.99960, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.3 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 = 4.4 total cpu time spent up to now is 25.8 secs total energy = -281.06145139 Ry Harris-Foulkes estimate = -282.79477078 Ry estimated scf accuracy < 2.59674130 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -281.66399095 Ry Harris-Foulkes estimate = -282.25432676 Ry estimated scf accuracy < 1.08061270 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 2.3 total cpu time spent up to now is 55.0 secs total energy = -281.90489577 Ry Harris-Foulkes estimate = -281.92174376 Ry estimated scf accuracy < 0.03391662 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 5.3 total cpu time spent up to now is 72.1 secs total energy = -281.91226066 Ry Harris-Foulkes estimate = -281.91403736 Ry estimated scf accuracy < 0.00377189 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 3.1 total cpu time spent up to now is 87.3 secs total energy = -281.91300680 Ry Harris-Foulkes estimate = -281.91310132 Ry estimated scf accuracy < 0.00018093 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 3.4 total cpu time spent up to now is 102.0 secs total energy = -281.91305580 Ry Harris-Foulkes estimate = -281.91307683 Ry estimated scf accuracy < 0.00004317 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 2.1 total cpu time spent up to now is 115.3 secs total energy = -281.91306569 Ry Harris-Foulkes estimate = -281.91306611 Ry estimated scf accuracy < 0.00000127 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.6 total cpu time spent up to now is 129.8 secs total energy = -281.91306606 Ry Harris-Foulkes estimate = -281.91306614 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 142.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -24.0531 -24.0531 -22.5649 -22.5649 -22.5648 -22.5648 -21.7910 -21.7910 -20.9824 -20.9824 -18.5346 -18.5346 -18.5340 -18.5340 -12.1178 -12.1178 -10.5624 -10.5624 -10.5564 -10.5564 -8.5217 -8.5217 -7.4866 -7.4866 -7.4767 -7.4767 -7.2299 -7.2299 -5.9913 -5.9913 -5.9743 -5.9743 -5.6298 -5.6298 -5.3250 -5.3250 -3.5135 -3.5135 -3.5101 -3.5101 -2.8619 -2.8619 -2.8265 -2.8265 -2.6596 -2.6596 -2.1145 -2.1145 -1.6535 -1.6535 -1.6279 -1.6279 -1.4290 -1.4290 -1.4258 -1.4258 5.4049 5.4049 5.6670 5.6670 9.4609 9.4609 9.5466 9.5466 9.5475 9.5475 10.5955 10.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5867 PWs) bands (ev): -24.0494 -24.0494 -22.5678 -22.5678 -22.5648 -22.5648 -21.7940 -21.7940 -20.9796 -20.9796 -18.5392 -18.5392 -18.5334 -18.5334 -12.1147 -12.1147 -10.5702 -10.5701 -10.5517 -10.5517 -8.5188 -8.5187 -7.5571 -7.5570 -7.4803 -7.4803 -7.1413 -7.1413 -5.9732 -5.9730 -5.9477 -5.9465 -5.6444 -5.6438 -5.3381 -5.3375 -3.5300 -3.5300 -3.5138 -3.5136 -2.8905 -2.8854 -2.8357 -2.8340 -2.6803 -2.6764 -2.1244 -2.1238 -1.6610 -1.6604 -1.6319 -1.6307 -1.4085 -1.4078 -1.3937 -1.3933 5.3077 5.3077 6.0190 6.0191 8.9352 8.9357 9.6347 9.6349 9.6945 9.6946 10.5722 10.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5876 PWs) bands (ev): -24.0436 -24.0436 -22.5726 -22.5726 -22.5646 -22.5646 -21.7990 -21.7990 -20.9751 -20.9751 -18.5471 -18.5471 -18.5321 -18.5321 -12.1097 -12.1097 -10.5863 -10.5863 -10.5405 -10.5405 -8.5138 -8.5137 -7.6379 -7.6378 -7.4795 -7.4795 -7.0377 -7.0377 -5.9499 -5.9497 -5.8958 -5.8948 -5.6676 -5.6670 -5.3556 -5.3552 -3.5580 -3.5580 -3.5148 -3.5145 -2.9779 -2.9757 -2.8357 -2.8350 -2.6880 -2.6863 -2.1401 -2.1398 -1.6774 -1.6772 -1.6339 -1.6334 -1.3776 -1.3772 -1.3304 -1.3302 5.2316 5.2316 6.7980 6.7982 7.9108 7.9110 9.7761 9.7762 10.0788 10.0790 10.5001 10.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.0003 ( 5867 PWs) bands (ev): -24.0494 -24.0494 -22.5678 -22.5678 -22.5648 -22.5648 -21.7940 -21.7940 -20.9796 -20.9796 -18.5392 -18.5392 -18.5334 -18.5334 -12.1147 -12.1147 -10.5702 -10.5701 -10.5517 -10.5517 -8.5188 -8.5187 -7.5571 -7.5570 -7.4803 -7.4803 -7.1413 -7.1413 -5.9732 -5.9730 -5.9477 -5.9465 -5.6444 -5.6438 -5.3381 -5.3375 -3.5300 -3.5300 -3.5138 -3.5136 -2.8905 -2.8854 -2.8357 -2.8340 -2.6803 -2.6764 -2.1244 -2.1238 -1.6610 -1.6604 -1.6319 -1.6307 -1.4085 -1.4078 -1.3937 -1.3933 5.3077 5.3077 6.0190 6.0191 8.9352 8.9357 9.6347 9.6349 9.6945 9.6946 10.5722 10.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2003 ( 5864 PWs) bands (ev): -24.0463 -24.0463 -22.5677 -22.5677 -22.5665 -22.5665 -21.7975 -21.7975 -20.9765 -20.9765 -18.5429 -18.5429 -18.5354 -18.5354 -12.1128 -12.1127 -10.5689 -10.5689 -10.5520 -10.5519 -8.5101 -8.5100 -7.5420 -7.5419 -7.4948 -7.4948 -7.1397 -7.1396 -5.9701 -5.9692 -5.9172 -5.9171 -5.6636 -5.6623 -5.3411 -5.3410 -3.5489 -3.5488 -3.5109 -3.5107 -2.8958 -2.8931 -2.8561 -2.8543 -2.7110 -2.7070 -2.1208 -2.1202 -1.6703 -1.6698 -1.6403 -1.6392 -1.3815 -1.3813 -1.3524 -1.3521 5.2115 5.2116 6.4130 6.4131 8.8403 8.8412 9.0741 9.0743 9.7278 9.7283 10.4929 10.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4003 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.3997 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.1997 ( 5868 PWs) bands (ev): -24.0458 -24.0458 -22.5696 -22.5696 -22.5660 -22.5659 -21.7965 -21.7965 -20.9776 -20.9776 -18.5410 -18.5408 -18.5353 -18.5351 -12.1116 -12.1116 -10.5744 -10.5723 -10.5546 -10.5524 -8.5166 -8.5164 -7.6126 -7.6087 -7.4897 -7.4843 -7.0646 -7.0630 -5.9521 -5.9390 -5.9320 -5.9189 -5.6464 -5.6457 -5.3760 -5.3747 -3.5406 -3.5366 -3.5148 -3.5114 -2.9168 -2.8926 -2.8509 -2.8264 -2.6920 -2.6856 -2.1381 -2.1368 -1.6736 -1.6664 -1.6471 -1.6399 -1.3919 -1.3905 -1.3677 -1.3670 5.3056 5.3057 6.1908 6.1911 9.0595 9.0602 9.4294 9.4299 9.8620 9.8629 10.2989 10.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.0006 ( 5876 PWs) bands (ev): -24.0436 -24.0436 -22.5726 -22.5726 -22.5646 -22.5646 -21.7990 -21.7990 -20.9751 -20.9751 -18.5471 -18.5471 -18.5321 -18.5321 -12.1097 -12.1097 -10.5863 -10.5863 -10.5405 -10.5405 -8.5138 -8.5137 -7.6379 -7.6378 -7.4795 -7.4795 -7.0377 -7.0377 -5.9499 -5.9497 -5.8958 -5.8948 -5.6676 -5.6670 -5.3556 -5.3552 -3.5580 -3.5580 -3.5148 -3.5145 -2.9779 -2.9757 -2.8357 -2.8350 -2.6880 -2.6863 -2.1401 -2.1398 -1.6774 -1.6772 -1.6339 -1.6334 -1.3776 -1.3772 -1.3304 -1.3302 5.2316 5.2316 6.7980 6.7982 7.9108 7.9110 9.7761 9.7762 10.0788 10.0790 10.5002 10.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2006 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4006 ( 5908 PWs) bands (ev): -24.0357 -24.0357 -22.5724 -22.5724 -22.5687 -22.5687 -21.8063 -21.8063 -20.9692 -20.9692 -18.5569 -18.5569 -18.5369 -18.5369 -12.1055 -12.1055 -10.5833 -10.5833 -10.5421 -10.5421 -8.4883 -8.4882 -7.5796 -7.5795 -7.5161 -7.5161 -7.0590 -7.0589 -5.9387 -5.9379 -5.8151 -5.8151 -5.6810 -5.6792 -5.4347 -5.4338 -3.5679 -3.5678 -3.5016 -3.5015 -2.9670 -2.9663 -2.9058 -2.9044 -2.7247 -2.7225 -2.1292 -2.1289 -1.6985 -1.6985 -1.6721 -1.6720 -1.3407 -1.3401 -1.2286 -1.2284 5.1103 5.1104 7.8019 7.8019 8.1860 8.1865 8.6091 8.6092 9.4821 9.4823 10.1288 10.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.3994 ( 5912 PWs) bands (ev): -24.0355 -24.0355 -22.5731 -22.5731 -22.5685 -22.5685 -21.8060 -21.8060 -20.9697 -20.9696 -18.5562 -18.5561 -18.5368 -18.5367 -12.1051 -12.1050 -10.5863 -10.5848 -10.5430 -10.5413 -8.4908 -8.4906 -7.6110 -7.6034 -7.5135 -7.5039 -7.0342 -7.0319 -5.9303 -5.9265 -5.8216 -5.8177 -5.6707 -5.6705 -5.4499 -5.4486 -3.5674 -3.5627 -3.5042 -3.5009 -2.9899 -2.9681 -2.8983 -2.8745 -2.7208 -2.7199 -2.1362 -2.1352 -1.7035 -1.6949 -1.6773 -1.6686 -1.3454 -1.3447 -1.2320 -1.2316 5.1287 5.1288 7.4200 7.4203 8.7233 8.7234 8.8494 8.8500 9.2092 9.2105 10.1533 10.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.1994 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0003 0.0003 ( 5867 PWs) bands (ev): -24.0494 -24.0494 -22.5678 -22.5678 -22.5648 -22.5648 -21.7940 -21.7940 -20.9796 -20.9796 -18.5392 -18.5392 -18.5334 -18.5334 -12.1147 -12.1147 -10.5702 -10.5701 -10.5517 -10.5517 -8.5188 -8.5187 -7.5571 -7.5570 -7.4803 -7.4803 -7.1413 -7.1413 -5.9732 -5.9730 -5.9477 -5.9465 -5.6444 -5.6438 -5.3381 -5.3375 -3.5300 -3.5300 -3.5138 -3.5136 -2.8905 -2.8854 -2.8357 -2.8340 -2.6803 -2.6764 -2.1244 -2.1238 -1.6610 -1.6604 -1.6319 -1.6307 -1.4085 -1.4078 -1.3937 -1.3933 5.3077 5.3077 6.0190 6.0191 8.9352 8.9357 9.6347 9.6349 9.6945 9.6946 10.5722 10.5725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0003 0.2003 ( 5864 PWs) bands (ev): -24.0463 -24.0463 -22.5677 -22.5677 -22.5665 -22.5665 -21.7975 -21.7975 -20.9765 -20.9765 -18.5429 -18.5429 -18.5354 -18.5354 -12.1128 -12.1127 -10.5689 -10.5689 -10.5520 -10.5519 -8.5101 -8.5100 -7.5420 -7.5419 -7.4948 -7.4948 -7.1397 -7.1396 -5.9701 -5.9692 -5.9172 -5.9171 -5.6636 -5.6623 -5.3411 -5.3410 -3.5489 -3.5488 -3.5109 -3.5107 -2.8958 -2.8931 -2.8561 -2.8543 -2.7110 -2.7070 -2.1208 -2.1202 -1.6703 -1.6698 -1.6403 -1.6392 -1.3815 -1.3813 -1.3524 -1.3521 5.2115 5.2116 6.4130 6.4131 8.8403 8.8412 9.0741 9.0743 9.7278 9.7283 10.4929 10.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0003 0.4003 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0003-0.3997 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0003-0.1997 ( 5868 PWs) bands (ev): -24.0458 -24.0458 -22.5696 -22.5696 -22.5660 -22.5659 -21.7965 -21.7965 -20.9776 -20.9776 -18.5410 -18.5408 -18.5353 -18.5351 -12.1116 -12.1116 -10.5744 -10.5723 -10.5546 -10.5524 -8.5166 -8.5164 -7.6126 -7.6087 -7.4897 -7.4843 -7.0646 -7.0630 -5.9521 -5.9390 -5.9320 -5.9189 -5.6464 -5.6457 -5.3760 -5.3747 -3.5406 -3.5366 -3.5148 -3.5114 -2.9168 -2.8926 -2.8509 -2.8264 -2.6920 -2.6856 -2.1381 -2.1368 -1.6736 -1.6664 -1.6471 -1.6399 -1.3919 -1.3905 -1.3677 -1.3670 5.3056 5.3057 6.1908 6.1911 9.0595 9.0602 9.4294 9.4299 9.8620 9.8629 10.2989 10.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2003 0.0006 ( 5864 PWs) bands (ev): -24.0463 -24.0463 -22.5677 -22.5677 -22.5665 -22.5665 -21.7975 -21.7975 -20.9765 -20.9765 -18.5429 -18.5429 -18.5354 -18.5354 -12.1128 -12.1127 -10.5689 -10.5689 -10.5520 -10.5519 -8.5101 -8.5100 -7.5420 -7.5419 -7.4948 -7.4948 -7.1397 -7.1396 -5.9701 -5.9692 -5.9172 -5.9171 -5.6636 -5.6623 -5.3411 -5.3410 -3.5489 -3.5488 -3.5109 -3.5107 -2.8958 -2.8931 -2.8561 -2.8543 -2.7110 -2.7070 -2.1208 -2.1202 -1.6703 -1.6698 -1.6403 -1.6392 -1.3815 -1.3813 -1.3524 -1.3521 5.2115 5.2116 6.4130 6.4131 8.8403 8.8412 9.0741 9.0743 9.7278 9.7283 10.4929 10.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2003 0.2006 ( 5884 PWs) bands (ev): -24.0436 -24.0436 -22.5674 -22.5674 -22.5674 -22.5674 -21.8017 -21.8017 -20.9722 -20.9722 -18.5435 -18.5435 -18.5429 -18.5429 -12.1111 -12.1111 -10.5602 -10.5601 -10.5541 -10.5541 -8.4978 -8.4978 -7.4992 -7.4992 -7.4893 -7.4893 -7.1938 -7.1938 -5.9420 -5.9419 -5.9242 -5.9242 -5.6437 -5.6437 -5.3885 -5.3885 -3.5419 -3.5419 -3.5385 -3.5382 -2.9003 -2.9003 -2.8632 -2.8624 -2.7406 -2.7406 -2.1045 -2.1045 -1.6720 -1.6720 -1.6450 -1.6435 -1.3323 -1.3323 -1.3321 -1.3320 5.1090 5.1090 6.8315 6.8315 8.7015 8.7015 9.1234 9.1235 9.1268 9.1269 10.5259 10.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2003 0.4006 ( 5870 PWs) bands (ev): -24.0382 -24.0382 -22.5715 -22.5715 -22.5672 -22.5672 -21.8060 -21.8060 -20.9681 -20.9681 -18.5518 -18.5518 -18.5424 -18.5424 -12.1068 -12.1068 -10.5723 -10.5723 -10.5442 -10.5442 -8.4892 -8.4892 -7.5601 -7.5599 -7.4935 -7.4934 -7.1132 -7.1130 -5.9227 -5.9227 -5.8742 -5.8742 -5.6495 -5.6489 -5.4449 -5.4443 -3.5564 -3.5562 -3.5274 -3.5273 -2.9531 -2.9522 -2.8710 -2.8708 -2.7400 -2.7399 -2.1119 -2.1112 -1.6889 -1.6886 -1.6582 -1.6578 -1.3173 -1.3166 -1.2713 -1.2709 5.0819 5.0819 7.5432 7.5433 7.9826 7.9826 9.1634 9.1640 9.5045 9.5046 10.1369 10.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2003-0.3994 ( 5869 PWs) bands (ev): -24.0376 -24.0376 -22.5730 -22.5730 -22.5673 -22.5673 -21.8047 -21.8047 -20.9700 -20.9700 -18.5493 -18.5493 -18.5417 -18.5417 -12.1058 -12.1058 -10.5770 -10.5770 -10.5478 -10.5478 -8.4960 -8.4959 -7.6198 -7.6197 -7.4946 -7.4946 -7.0361 -7.0360 -5.9023 -5.9020 -5.8754 -5.8736 -5.6785 -5.6779 -5.4265 -5.4255 -3.5394 -3.5385 -3.5327 -3.5326 -2.9492 -2.9446 -2.8677 -2.8668 -2.7341 -2.7311 -2.1330 -2.1313 -1.6949 -1.6945 -1.6664 -1.6662 -1.3276 -1.3267 -1.2827 -1.2823 5.1480 5.1482 7.0539 7.0541 8.5452 8.5452 9.5252 9.5259 9.6665 9.6669 9.9419 9.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2003-0.1994 ( 5882 PWs) bands (ev): -24.0427 -24.0427 -22.5698 -22.5698 -22.5676 -22.5676 -21.7994 -21.7994 -20.9751 -20.9751 -18.5420 -18.5420 -18.5392 -18.5392 -12.1095 -12.1094 -10.5669 -10.5669 -10.5606 -10.5606 -8.5089 -8.5088 -7.6110 -7.6110 -7.4953 -7.4953 -7.0502 -7.0501 -5.9388 -5.9374 -5.8958 -5.8954 -5.6854 -5.6839 -5.3648 -5.3643 -3.5475 -3.5469 -3.5093 -3.5092 -2.9019 -2.8954 -2.8621 -2.8620 -2.7188 -2.7126 -2.1385 -2.1369 -1.6849 -1.6842 -1.6582 -1.6582 -1.3520 -1.3516 -1.3484 -1.3483 5.2461 5.2463 6.4723 6.4725 9.0396 9.0408 9.2905 9.2907 9.7788 9.7796 10.0950 10.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4003 0.0009 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4003 0.2009 ( 5870 PWs) bands (ev): -24.0382 -24.0382 -22.5715 -22.5715 -22.5672 -22.5672 -21.8060 -21.8060 -20.9681 -20.9681 -18.5518 -18.5518 -18.5424 -18.5424 -12.1068 -12.1068 -10.5723 -10.5723 -10.5442 -10.5442 -8.4892 -8.4892 -7.5601 -7.5599 -7.4935 -7.4934 -7.1132 -7.1130 -5.9227 -5.9227 -5.8742 -5.8742 -5.6495 -5.6489 -5.4449 -5.4443 -3.5564 -3.5562 -3.5274 -3.5273 -2.9531 -2.9522 -2.8710 -2.8708 -2.7400 -2.7399 -2.1119 -2.1112 -1.6889 -1.6886 -1.6582 -1.6578 -1.3173 -1.3166 -1.2713 -1.2709 5.0819 5.0819 7.5432 7.5433 7.9826 7.9826 9.1634 9.1640 9.5045 9.5046 10.1369 10.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4003 0.4009 ( 5876 PWs) bands (ev): -24.0333 -24.0333 -22.5719 -22.5719 -22.5692 -22.5692 -21.8105 -21.8105 -20.9639 -20.9639 -18.5577 -18.5577 -18.5462 -18.5462 -12.1035 -12.1035 -10.5704 -10.5704 -10.5440 -10.5440 -8.4752 -8.4752 -7.5391 -7.5390 -7.5159 -7.5158 -7.1079 -7.1077 -5.9061 -5.9060 -5.8346 -5.8344 -5.7084 -5.7082 -5.4438 -5.4433 -3.5527 -3.5521 -3.5169 -3.5166 -2.9679 -2.9658 -2.9079 -2.9034 -2.7518 -2.7452 -2.1058 -2.1050 -1.7056 -1.7052 -1.6792 -1.6792 -1.2922 -1.2921 -1.2227 -1.2224 5.0276 5.0276 8.0715 8.0716 8.3109 8.3110 8.6944 8.6945 9.4207 9.4211 9.6758 9.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4003-0.3991 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4003-0.1991 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3997-0.0003 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3997 0.1997 ( 5869 PWs) bands (ev): -24.0376 -24.0376 -22.5730 -22.5730 -22.5673 -22.5673 -21.8047 -21.8047 -20.9700 -20.9700 -18.5493 -18.5493 -18.5417 -18.5417 -12.1058 -12.1058 -10.5770 -10.5770 -10.5478 -10.5478 -8.4960 -8.4959 -7.6198 -7.6197 -7.4946 -7.4946 -7.0361 -7.0360 -5.9023 -5.9020 -5.8754 -5.8736 -5.6785 -5.6779 -5.4265 -5.4255 -3.5394 -3.5385 -3.5327 -3.5326 -2.9492 -2.9446 -2.8677 -2.8668 -2.7341 -2.7311 -2.1330 -2.1313 -1.6949 -1.6945 -1.6664 -1.6662 -1.3276 -1.3267 -1.2827 -1.2823 5.1480 5.1482 7.0539 7.0541 8.5452 8.5452 9.5252 9.5259 9.6665 9.6669 9.9419 9.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3997 0.3997 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3997-0.4003 ( 5880 PWs) bands (ev): -24.0328 -24.0328 -22.5721 -22.5721 -22.5705 -22.5705 -21.8089 -21.8089 -20.9665 -20.9665 -18.5570 -18.5570 -18.5431 -18.5431 -12.1031 -12.1031 -10.5744 -10.5744 -10.5493 -10.5493 -8.4802 -8.4801 -7.5848 -7.5847 -7.5169 -7.5168 -7.0492 -7.0491 -5.9088 -5.9068 -5.8158 -5.8155 -5.7855 -5.7826 -5.3569 -5.3558 -3.5522 -3.5512 -3.4967 -3.4964 -2.9685 -2.9659 -2.9147 -2.9105 -2.7537 -2.7465 -2.1263 -2.1246 -1.7199 -1.7197 -1.6932 -1.6926 -1.2973 -1.2959 -1.2313 -1.2310 5.0820 5.0822 7.7899 7.7899 8.4222 8.4228 8.7633 8.7634 9.6125 9.6126 10.0493 10.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3997-0.2003 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1997 0.0000 ( 5868 PWs) bands (ev): -24.0458 -24.0458 -22.5696 -22.5696 -22.5660 -22.5659 -21.7965 -21.7965 -20.9776 -20.9776 -18.5410 -18.5408 -18.5353 -18.5351 -12.1116 -12.1116 -10.5744 -10.5723 -10.5546 -10.5524 -8.5166 -8.5164 -7.6126 -7.6087 -7.4897 -7.4843 -7.0646 -7.0630 -5.9521 -5.9390 -5.9320 -5.9189 -5.6464 -5.6457 -5.3760 -5.3747 -3.5406 -3.5366 -3.5148 -3.5114 -2.9168 -2.8926 -2.8509 -2.8264 -2.6920 -2.6856 -2.1381 -2.1368 -1.6736 -1.6664 -1.6471 -1.6399 -1.3919 -1.3905 -1.3677 -1.3670 5.3056 5.3057 6.1908 6.1911 9.0595 9.0602 9.4294 9.4299 9.8620 9.8629 10.2989 10.3008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1997 0.2000 ( 5882 PWs) bands (ev): -24.0427 -24.0427 -22.5698 -22.5698 -22.5676 -22.5676 -21.7994 -21.7994 -20.9751 -20.9751 -18.5420 -18.5420 -18.5392 -18.5392 -12.1095 -12.1094 -10.5669 -10.5669 -10.5606 -10.5606 -8.5089 -8.5088 -7.6110 -7.6110 -7.4953 -7.4953 -7.0502 -7.0501 -5.9388 -5.9374 -5.8958 -5.8954 -5.6854 -5.6839 -5.3648 -5.3643 -3.5475 -3.5469 -3.5093 -3.5092 -2.9019 -2.8954 -2.8621 -2.8620 -2.7188 -2.7126 -2.1385 -2.1369 -1.6849 -1.6842 -1.6582 -1.6582 -1.3520 -1.3516 -1.3484 -1.3483 5.2461 5.2463 6.4723 6.4725 9.0396 9.0408 9.2905 9.2907 9.7788 9.7796 10.0950 10.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1997 0.4000 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1997-0.4000 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1997-0.2000 ( 5882 PWs) bands (ev): -24.0427 -24.0427 -22.5698 -22.5698 -22.5676 -22.5676 -21.7994 -21.7994 -20.9751 -20.9751 -18.5420 -18.5420 -18.5392 -18.5392 -12.1095 -12.1094 -10.5669 -10.5669 -10.5606 -10.5606 -8.5089 -8.5088 -7.6110 -7.6110 -7.4953 -7.4953 -7.0502 -7.0501 -5.9388 -5.9374 -5.8958 -5.8954 -5.6854 -5.6839 -5.3648 -5.3643 -3.5475 -3.5469 -3.5093 -3.5092 -2.9019 -2.8954 -2.8621 -2.8620 -2.7188 -2.7126 -2.1385 -2.1369 -1.6849 -1.6842 -1.6582 -1.6582 -1.3520 -1.3516 -1.3484 -1.3483 5.2461 5.2463 6.4723 6.4725 9.0396 9.0408 9.2905 9.2908 9.7788 9.7796 10.0950 10.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.0006 ( 5876 PWs) bands (ev): -24.0436 -24.0436 -22.5726 -22.5726 -22.5646 -22.5646 -21.7990 -21.7990 -20.9751 -20.9751 -18.5471 -18.5471 -18.5321 -18.5321 -12.1097 -12.1097 -10.5863 -10.5863 -10.5405 -10.5405 -8.5138 -8.5137 -7.6379 -7.6378 -7.4795 -7.4795 -7.0377 -7.0377 -5.9499 -5.9497 -5.8958 -5.8948 -5.6676 -5.6670 -5.3556 -5.3552 -3.5580 -3.5580 -3.5148 -3.5145 -2.9779 -2.9757 -2.8357 -2.8350 -2.6880 -2.6863 -2.1401 -2.1398 -1.6774 -1.6772 -1.6339 -1.6334 -1.3776 -1.3772 -1.3304 -1.3302 5.2316 5.2316 6.7980 6.7982 7.9108 7.9110 9.7761 9.7762 10.0788 10.0790 10.5002 10.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.2006 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.4006 ( 5908 PWs) bands (ev): -24.0357 -24.0357 -22.5724 -22.5724 -22.5687 -22.5687 -21.8063 -21.8063 -20.9692 -20.9692 -18.5569 -18.5569 -18.5369 -18.5369 -12.1055 -12.1055 -10.5833 -10.5833 -10.5421 -10.5421 -8.4883 -8.4882 -7.5796 -7.5795 -7.5161 -7.5161 -7.0590 -7.0589 -5.9387 -5.9379 -5.8151 -5.8151 -5.6810 -5.6792 -5.4347 -5.4338 -3.5679 -3.5678 -3.5016 -3.5015 -2.9670 -2.9663 -2.9058 -2.9044 -2.7247 -2.7225 -2.1292 -2.1289 -1.6985 -1.6985 -1.6721 -1.6720 -1.3407 -1.3401 -1.2286 -1.2284 5.1103 5.1104 7.8019 7.8019 8.1860 8.1865 8.6091 8.6092 9.4822 9.4823 10.1288 10.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006-0.3994 ( 5912 PWs) bands (ev): -24.0355 -24.0355 -22.5731 -22.5731 -22.5685 -22.5685 -21.8060 -21.8060 -20.9697 -20.9696 -18.5562 -18.5561 -18.5368 -18.5367 -12.1051 -12.1050 -10.5863 -10.5848 -10.5430 -10.5413 -8.4908 -8.4906 -7.6110 -7.6034 -7.5135 -7.5039 -7.0342 -7.0319 -5.9303 -5.9265 -5.8216 -5.8177 -5.6707 -5.6705 -5.4499 -5.4486 -3.5674 -3.5627 -3.5042 -3.5009 -2.9899 -2.9681 -2.8983 -2.8745 -2.7208 -2.7199 -2.1362 -2.1352 -1.7035 -1.6949 -1.6773 -1.6686 -1.3454 -1.3447 -1.2320 -1.2316 5.1287 5.1288 7.4200 7.4203 8.7233 8.7234 8.8494 8.8500 9.2092 9.2105 10.1534 10.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006-0.1994 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2006 0.0009 ( 5878 PWs) bands (ev): -24.0407 -24.0407 -22.5719 -22.5719 -22.5665 -22.5665 -21.8020 -21.8020 -20.9726 -20.9726 -18.5503 -18.5503 -18.5351 -18.5350 -12.1084 -12.1084 -10.5825 -10.5815 -10.5435 -10.5423 -8.5026 -8.5024 -7.6059 -7.6015 -7.4964 -7.4906 -7.0618 -7.0601 -5.9494 -5.9460 -5.8690 -5.8658 -5.6779 -5.6763 -5.3776 -5.3769 -3.5674 -3.5649 -3.5082 -3.5063 -2.9760 -2.9637 -2.8608 -2.8473 -2.7146 -2.7134 -2.1320 -2.1315 -1.6860 -1.6846 -1.6523 -1.6511 -1.3566 -1.3561 -1.2918 -1.2911 5.1690 5.1691 7.1629 7.1630 7.9297 7.9302 9.3011 9.3024 9.8898 9.8903 10.3230 10.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2006 0.2009 ( 5870 PWs) bands (ev): -24.0382 -24.0382 -22.5715 -22.5715 -22.5672 -22.5672 -21.8060 -21.8060 -20.9681 -20.9681 -18.5518 -18.5518 -18.5424 -18.5424 -12.1068 -12.1068 -10.5723 -10.5723 -10.5442 -10.5442 -8.4892 -8.4892 -7.5601 -7.5599 -7.4935 -7.4934 -7.1132 -7.1130 -5.9227 -5.9227 -5.8742 -5.8742 -5.6495 -5.6489 -5.4449 -5.4443 -3.5564 -3.5562 -3.5274 -3.5273 -2.9531 -2.9522 -2.8710 -2.8708 -2.7400 -2.7399 -2.1119 -2.1112 -1.6889 -1.6886 -1.6582 -1.6578 -1.3173 -1.3166 -1.2713 -1.2709 5.0819 5.0819 7.5432 7.5433 7.9826 7.9826 9.1634 9.1640 9.5045 9.5046 10.1369 10.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2006 0.4009 ( 5876 PWs) bands (ev): -24.0333 -24.0333 -22.5719 -22.5719 -22.5692 -22.5692 -21.8105 -21.8105 -20.9639 -20.9639 -18.5577 -18.5577 -18.5462 -18.5462 -12.1035 -12.1035 -10.5704 -10.5704 -10.5440 -10.5440 -8.4752 -8.4752 -7.5391 -7.5390 -7.5159 -7.5158 -7.1079 -7.1077 -5.9061 -5.9060 -5.8346 -5.8344 -5.7084 -5.7082 -5.4438 -5.4433 -3.5527 -3.5521 -3.5169 -3.5166 -2.9679 -2.9658 -2.9079 -2.9034 -2.7518 -2.7452 -2.1058 -2.1050 -1.7056 -1.7052 -1.6792 -1.6792 -1.2922 -1.2921 -1.2227 -1.2224 5.0276 5.0276 8.0715 8.0716 8.3109 8.3110 8.6944 8.6945 9.4207 9.4211 9.6758 9.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2006-0.3991 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2006-0.1991 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.0013 ( 5908 PWs) bands (ev): -24.0357 -24.0357 -22.5724 -22.5724 -22.5687 -22.5687 -21.8063 -21.8063 -20.9692 -20.9692 -18.5569 -18.5569 -18.5369 -18.5369 -12.1055 -12.1055 -10.5833 -10.5833 -10.5421 -10.5421 -8.4883 -8.4882 -7.5796 -7.5795 -7.5161 -7.5161 -7.0590 -7.0589 -5.9387 -5.9379 -5.8151 -5.8151 -5.6810 -5.6792 -5.4347 -5.4338 -3.5679 -3.5678 -3.5016 -3.5015 -2.9670 -2.9663 -2.9058 -2.9044 -2.7247 -2.7225 -2.1292 -2.1289 -1.6985 -1.6985 -1.6721 -1.6720 -1.3407 -1.3401 -1.2286 -1.2284 5.1103 5.1104 7.8019 7.8019 8.1860 8.1865 8.6091 8.6092 9.4822 9.4823 10.1288 10.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.2013 ( 5876 PWs) bands (ev): -24.0333 -24.0333 -22.5719 -22.5719 -22.5692 -22.5692 -21.8105 -21.8105 -20.9639 -20.9639 -18.5577 -18.5577 -18.5462 -18.5462 -12.1035 -12.1035 -10.5704 -10.5704 -10.5440 -10.5440 -8.4752 -8.4752 -7.5391 -7.5390 -7.5159 -7.5158 -7.1079 -7.1077 -5.9061 -5.9060 -5.8346 -5.8344 -5.7084 -5.7082 -5.4438 -5.4433 -3.5527 -3.5521 -3.5169 -3.5166 -2.9679 -2.9658 -2.9079 -2.9034 -2.7518 -2.7452 -2.1058 -2.1050 -1.7056 -1.7052 -1.6792 -1.6792 -1.2922 -1.2921 -1.2227 -1.2224 5.0276 5.0276 8.0715 8.0716 8.3109 8.3110 8.6944 8.6945 9.4207 9.4211 9.6758 9.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006 0.4013 ( 5875 PWs) bands (ev): -24.0289 -24.0289 -22.5714 -22.5714 -22.5714 -22.5714 -21.8157 -21.8157 -20.9578 -20.9578 -18.5586 -18.5586 -18.5580 -18.5580 -12.1000 -12.1000 -10.5559 -10.5559 -10.5499 -10.5499 -8.4591 -8.4591 -7.5228 -7.5228 -7.5129 -7.5129 -7.1289 -7.1289 -5.8580 -5.8579 -5.8406 -5.8406 -5.8218 -5.8218 -5.3793 -5.3793 -3.5240 -3.5240 -3.5182 -3.5180 -2.9787 -2.9787 -2.9431 -2.9428 -2.7670 -2.7670 -2.0872 -2.0872 -1.7238 -1.7238 -1.6985 -1.6983 -1.2230 -1.2230 -1.2212 -1.2202 4.9501 4.9501 8.3418 8.3418 8.7535 8.7535 9.0298 9.0298 9.0323 9.0324 9.6532 9.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006-0.3987 ( 5880 PWs) bands (ev): -24.0285 -24.0285 -22.5722 -22.5722 -22.5715 -22.5715 -21.8147 -21.8147 -20.9594 -20.9594 -18.5579 -18.5579 -18.5563 -18.5563 -12.0997 -12.0997 -10.5588 -10.5588 -10.5528 -10.5528 -8.4622 -8.4622 -7.5511 -7.5509 -7.5173 -7.5173 -7.0888 -7.0886 -5.8651 -5.8617 -5.8502 -5.8487 -5.8296 -5.8278 -5.3414 -5.3409 -3.5215 -3.5204 -3.5080 -3.5080 -2.9812 -2.9741 -2.9426 -2.9426 -2.7783 -2.7706 -2.1003 -2.0986 -1.7316 -1.7311 -1.7062 -1.7061 -1.2284 -1.2275 -1.2251 -1.2245 4.9795 4.9797 8.0881 8.0884 8.8552 8.8556 9.1027 9.1028 9.3256 9.3262 9.6062 9.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4006-0.1987 ( 5880 PWs) bands (ev): -24.0328 -24.0328 -22.5721 -22.5721 -22.5705 -22.5705 -21.8089 -21.8089 -20.9665 -20.9665 -18.5570 -18.5570 -18.5431 -18.5431 -12.1031 -12.1031 -10.5744 -10.5744 -10.5493 -10.5493 -8.4802 -8.4801 -7.5848 -7.5847 -7.5169 -7.5168 -7.0492 -7.0491 -5.9088 -5.9068 -5.8158 -5.8155 -5.7855 -5.7826 -5.3569 -5.3558 -3.5522 -3.5512 -3.4967 -3.4964 -2.9685 -2.9659 -2.9147 -2.9105 -2.7537 -2.7465 -2.1263 -2.1246 -1.7199 -1.7197 -1.6932 -1.6926 -1.2973 -1.2959 -1.2313 -1.2310 5.0820 5.0822 7.7899 7.7899 8.4222 8.4228 8.7633 8.7634 9.6125 9.6126 10.0492 10.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3994 0.0000 ( 5912 PWs) bands (ev): -24.0355 -24.0355 -22.5731 -22.5731 -22.5685 -22.5685 -21.8060 -21.8060 -20.9697 -20.9696 -18.5562 -18.5561 -18.5368 -18.5367 -12.1051 -12.1050 -10.5863 -10.5848 -10.5430 -10.5413 -8.4908 -8.4906 -7.6110 -7.6034 -7.5135 -7.5039 -7.0342 -7.0319 -5.9303 -5.9265 -5.8216 -5.8177 -5.6707 -5.6705 -5.4499 -5.4486 -3.5674 -3.5627 -3.5042 -3.5009 -2.9899 -2.9681 -2.8983 -2.8745 -2.7208 -2.7199 -2.1362 -2.1352 -1.7035 -1.6949 -1.6773 -1.6686 -1.3454 -1.3447 -1.2320 -1.2316 5.1287 5.1288 7.4200 7.4203 8.7233 8.7234 8.8494 8.8500 9.2092 9.2105 10.1534 10.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3994 0.2000 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3994 0.4000 ( 5880 PWs) bands (ev): -24.0285 -24.0285 -22.5722 -22.5722 -22.5715 -22.5715 -21.8147 -21.8147 -20.9594 -20.9594 -18.5579 -18.5579 -18.5563 -18.5563 -12.0997 -12.0997 -10.5588 -10.5588 -10.5528 -10.5528 -8.4622 -8.4622 -7.5511 -7.5509 -7.5173 -7.5173 -7.0888 -7.0886 -5.8651 -5.8617 -5.8502 -5.8487 -5.8296 -5.8278 -5.3414 -5.3409 -3.5215 -3.5204 -3.5080 -3.5080 -2.9812 -2.9741 -2.9426 -2.9426 -2.7783 -2.7706 -2.1003 -2.0986 -1.7316 -1.7311 -1.7062 -1.7061 -1.2284 -1.2275 -1.2251 -1.2245 4.9795 4.9797 8.0881 8.0884 8.8552 8.8556 9.1027 9.1028 9.3256 9.3262 9.6062 9.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3994-0.4000 ( 5880 PWs) bands (ev): -24.0285 -24.0285 -22.5722 -22.5722 -22.5715 -22.5715 -21.8147 -21.8147 -20.9594 -20.9594 -18.5579 -18.5579 -18.5563 -18.5563 -12.0997 -12.0997 -10.5588 -10.5588 -10.5528 -10.5528 -8.4622 -8.4622 -7.5511 -7.5509 -7.5173 -7.5173 -7.0888 -7.0886 -5.8651 -5.8617 -5.8502 -5.8487 -5.8296 -5.8278 -5.3414 -5.3409 -3.5215 -3.5204 -3.5080 -3.5080 -2.9812 -2.9741 -2.9426 -2.9426 -2.7783 -2.7706 -2.1003 -2.0986 -1.7316 -1.7311 -1.7062 -1.7061 -1.2284 -1.2275 -1.2251 -1.2245 4.9795 4.9797 8.0881 8.0884 8.8552 8.8556 9.1027 9.1028 9.3256 9.3262 9.6062 9.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3994-0.2000 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1994 0.0003 ( 5880 PWs) bands (ev): -24.0404 -24.0404 -22.5728 -22.5728 -22.5664 -22.5664 -21.8014 -21.8014 -20.9733 -20.9733 -18.5492 -18.5491 -18.5348 -18.5347 -12.1076 -12.1076 -10.5856 -10.5840 -10.5447 -10.5430 -8.5066 -8.5063 -7.6399 -7.6352 -7.4942 -7.4876 -7.0215 -7.0193 -5.9363 -5.9293 -5.8763 -5.8693 -5.6657 -5.6648 -5.3999 -5.3985 -3.5624 -3.5578 -3.5114 -3.5079 -2.9823 -2.9648 -2.8525 -2.8333 -2.7069 -2.7038 -2.1430 -2.1418 -1.6883 -1.6822 -1.6572 -1.6511 -1.3637 -1.3627 -1.2988 -1.2983 5.2073 5.2075 6.8901 6.8904 8.2297 8.2300 9.6083 9.6095 9.9057 9.9068 10.2901 10.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1994 0.2003 ( 5866 PWs) bands (ev): -24.0375 -24.0375 -22.5720 -22.5720 -22.5686 -22.5686 -21.8041 -21.8041 -20.9711 -20.9711 -18.5512 -18.5511 -18.5385 -18.5383 -12.1060 -12.1060 -10.5797 -10.5774 -10.5507 -10.5483 -8.4968 -8.4965 -7.6206 -7.6143 -7.5074 -7.4991 -7.0291 -7.0268 -5.9253 -5.9188 -5.8559 -5.8496 -5.7357 -5.7334 -5.3531 -5.3525 -3.5639 -3.5595 -3.4981 -3.4948 -2.9808 -2.9660 -2.8666 -2.8488 -2.7356 -2.7297 -2.1390 -2.1374 -1.7048 -1.7003 -1.6792 -1.6745 -1.3293 -1.3275 -1.2809 -1.2790 5.1655 5.1658 7.1805 7.1807 8.2098 8.2105 9.4360 9.4375 9.9503 9.9511 10.0971 10.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1994 0.4003 ( 5880 PWs) bands (ev): -24.0328 -24.0328 -22.5721 -22.5721 -22.5705 -22.5705 -21.8089 -21.8089 -20.9665 -20.9665 -18.5570 -18.5570 -18.5431 -18.5431 -12.1031 -12.1031 -10.5744 -10.5744 -10.5493 -10.5493 -8.4802 -8.4801 -7.5848 -7.5847 -7.5169 -7.5168 -7.0492 -7.0491 -5.9088 -5.9068 -5.8158 -5.8155 -5.7855 -5.7826 -5.3569 -5.3558 -3.5522 -3.5512 -3.4967 -3.4964 -2.9685 -2.9659 -2.9147 -2.9105 -2.7537 -2.7465 -2.1263 -2.1246 -1.7199 -1.7197 -1.6932 -1.6926 -1.2973 -1.2959 -1.2313 -1.2310 5.0820 5.0822 7.7899 7.7899 8.4222 8.4228 8.7633 8.7634 9.6125 9.6126 10.0492 10.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1994-0.3997 ( 5880 PWs) bands (ev): -24.0329 -24.0329 -22.5728 -22.5728 -22.5696 -22.5696 -21.8093 -21.8093 -20.9657 -20.9657 -18.5565 -18.5564 -18.5446 -18.5445 -12.1030 -12.1030 -10.5753 -10.5738 -10.5479 -10.5463 -8.4799 -8.4797 -7.5902 -7.5836 -7.5152 -7.5072 -7.0545 -7.0529 -5.8996 -5.8955 -5.8308 -5.8265 -5.7573 -5.7555 -5.3928 -5.3919 -3.5507 -3.5464 -3.5085 -3.5050 -2.9775 -2.9642 -2.9076 -2.8920 -2.7538 -2.7458 -2.1227 -2.1209 -1.7167 -1.7121 -1.6906 -1.6858 -1.2990 -1.2979 -1.2298 -1.2289 5.0717 5.0719 7.6105 7.6107 8.7134 8.7138 9.0915 9.0924 9.2684 9.2694 9.9283 9.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1994-0.1997 ( 5869 PWs) bands (ev): -24.0376 -24.0376 -22.5730 -22.5730 -22.5673 -22.5673 -21.8047 -21.8047 -20.9700 -20.9700 -18.5493 -18.5493 -18.5417 -18.5417 -12.1058 -12.1058 -10.5770 -10.5770 -10.5478 -10.5478 -8.4960 -8.4959 -7.6198 -7.6197 -7.4946 -7.4946 -7.0361 -7.0360 -5.9023 -5.9020 -5.8754 -5.8736 -5.6785 -5.6779 -5.4265 -5.4255 -3.5394 -3.5385 -3.5327 -3.5326 -2.9492 -2.9446 -2.8677 -2.8668 -2.7341 -2.7311 -2.1330 -2.1313 -1.6949 -1.6945 -1.6664 -1.6662 -1.3276 -1.3267 -1.2827 -1.2823 5.1480 5.1482 7.0539 7.0541 8.5452 8.5452 9.5252 9.5259 9.6665 9.6669 9.9419 9.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9486 ev ! total energy = -281.91306611 Ry Harris-Foulkes estimate = -281.91306611 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.50180127 Ry hartree contribution = 131.89152208 Ry xc contribution = -69.21827048 Ry ewald contribution = -127.08451644 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BH6CN3F4.save init_run : 10.69s CPU 5.74s WALL ( 1 calls) electrons : 259.25s CPU 135.68s WALL ( 1 calls) Called by init_run: wfcinit : 9.56s CPU 5.02s WALL ( 1 calls) potinit : 0.34s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 228.43s CPU 119.41s WALL ( 9 calls) sum_band : 29.90s CPU 15.78s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.10s CPU 0.06s WALL ( 10 calls) newd : 0.48s CPU 0.26s WALL ( 10 calls) mix_rho : 0.08s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.37s WALL ( 1197 calls) cegterg : 224.68s CPU 117.50s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.51s CPU 0.79s WALL ( 567 calls) addusdens : 0.39s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 143.55s CPU 75.54s WALL ( 2345 calls) s_psi : 6.72s CPU 3.40s WALL ( 2345 calls) g_psi : 0.25s CPU 0.14s WALL ( 1715 calls) cdiaghg : 57.16s CPU 29.64s WALL ( 2282 calls) cegterg:over : 9.66s CPU 4.99s WALL ( 1715 calls) cegterg:upda : 6.76s CPU 3.50s WALL ( 1715 calls) cegterg:last : 2.34s CPU 1.24s WALL ( 567 calls) cdiaghg:chol : 3.25s CPU 1.64s WALL ( 2282 calls) cdiaghg:inve : 1.84s CPU 1.02s WALL ( 2282 calls) cdiaghg:para : 3.39s CPU 1.82s WALL ( 4564 calls) Called by h_psi: h_psi:vloc : 126.43s CPU 66.77s WALL ( 2345 calls) h_psi:vnl : 16.61s CPU 8.53s WALL ( 2345 calls) add_vuspsi : 8.17s CPU 4.15s WALL ( 2345 calls) General routines calbec : 11.18s CPU 5.83s WALL ( 2912 calls) fft : 0.27s CPU 0.15s WALL ( 294 calls) ffts : 0.06s CPU 0.04s WALL ( 76 calls) fftw : 141.43s CPU 74.43s WALL ( 510424 calls) interpolate : 0.12s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 70.00s CPU 36.60s WALL ( 510794 calls) PWSCF : 4m36.29s CPU 2m30.89s WALL This run was terminated on: 15:43:27 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=