Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 79 49 14 3039 1481 225 Max 80 50 15 3044 1510 228 Sum 2877 1789 507 109531 53799 8149 bravais-lattice index = 14 lattice parameter (alat) = 10.9702 a.u. unit-cell volume = 1127.2541 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 10.970201 celldm(2)= 1.000000 celldm(3)= 0.913270 celldm(4)= 0.016516 celldm(5)= 0.016516 celldm(6)= 0.354338 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.354338 0.935117 0.000000 ) a(3) = ( 0.015083 0.010414 0.913086 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.378924 -0.012197 ) b(2) = ( 0.000000 1.069385 -0.012197 ) b(3) = ( 0.000000 0.000000 1.095187 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 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 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 PseudoPot. # 4 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) As 5.00 74.92160 As( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 0.2190373), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4380746), wk = 0.0160000 k( 4) = ( 0.0000000 0.2138769 -0.0024394), wk = 0.0160000 k( 5) = ( 0.0000000 0.2138769 0.2165979), wk = 0.0160000 k( 6) = ( 0.0000000 0.2138769 0.4356352), wk = 0.0160000 k( 7) = ( 0.0000000 0.2138769 -0.4405140), wk = 0.0160000 k( 8) = ( 0.0000000 0.2138769 -0.2214767), wk = 0.0160000 k( 9) = ( 0.0000000 0.4277538 -0.0048788), wk = 0.0160000 k( 10) = ( 0.0000000 0.4277538 0.2141585), wk = 0.0160000 k( 11) = ( 0.0000000 0.4277538 0.4331958), wk = 0.0160000 k( 12) = ( 0.0000000 0.4277538 -0.4429534), wk = 0.0160000 k( 13) = ( 0.0000000 0.4277538 -0.2239161), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0757848 -0.0024394), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0757848 0.2165979), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0757848 0.4356352), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0757848 -0.4405140), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0757848 -0.2214767), wk = 0.0160000 k( 19) = ( 0.2000000 0.1380921 -0.0048788), wk = 0.0160000 k( 20) = ( 0.2000000 0.1380921 0.2141585), wk = 0.0160000 k( 21) = ( 0.2000000 0.1380921 0.4331958), wk = 0.0160000 k( 22) = ( 0.2000000 0.1380921 -0.4429534), wk = 0.0160000 k( 23) = ( 0.2000000 0.1380921 -0.2239161), wk = 0.0160000 k( 24) = ( 0.2000000 0.3519690 -0.0073182), wk = 0.0160000 k( 25) = ( 0.2000000 0.3519690 0.2117191), wk = 0.0160000 k( 26) = ( 0.2000000 0.3519690 0.4307564), wk = 0.0160000 k( 27) = ( 0.2000000 0.3519690 -0.4453929), wk = 0.0160000 k( 28) = ( 0.2000000 0.3519690 -0.2263555), wk = 0.0160000 k( 29) = ( 0.2000000 -0.5035386 0.0024394), wk = 0.0160000 k( 30) = ( 0.2000000 -0.5035386 0.2214767), wk = 0.0160000 k( 31) = ( 0.2000000 -0.5035386 0.4405140), wk = 0.0160000 k( 32) = ( 0.2000000 -0.5035386 -0.4356352), wk = 0.0160000 k( 33) = ( 0.2000000 -0.5035386 -0.2165979), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2896617 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2896617 0.2190373), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2896617 0.4380746), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2896617 -0.4380746), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2896617 -0.2190373), wk = 0.0160000 k( 39) = ( 0.4000000 -0.1515695 -0.0048788), wk = 0.0160000 k( 40) = ( 0.4000000 -0.1515695 0.2141585), wk = 0.0160000 k( 41) = ( 0.4000000 -0.1515695 0.4331958), wk = 0.0160000 k( 42) = ( 0.4000000 -0.1515695 -0.4429534), wk = 0.0160000 k( 43) = ( 0.4000000 -0.1515695 -0.2239161), wk = 0.0160000 k( 44) = ( 0.4000000 0.0623074 -0.0073182), wk = 0.0160000 k( 45) = ( 0.4000000 0.0623074 0.2117191), wk = 0.0160000 k( 46) = ( 0.4000000 0.0623074 0.4307564), wk = 0.0160000 k( 47) = ( 0.4000000 0.0623074 -0.4453929), wk = 0.0160000 k( 48) = ( 0.4000000 0.0623074 -0.2263555), wk = 0.0160000 k( 49) = ( 0.4000000 0.2761843 -0.0097576), wk = 0.0160000 k( 50) = ( 0.4000000 0.2761843 0.2092797), wk = 0.0160000 k( 51) = ( 0.4000000 0.2761843 0.4283170), wk = 0.0160000 k( 52) = ( 0.4000000 0.2761843 -0.4478323), wk = 0.0160000 k( 53) = ( 0.4000000 0.2761843 -0.2287950), wk = 0.0160000 k( 54) = ( 0.4000000 -0.5793233 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.5793233 0.2190373), wk = 0.0160000 k( 56) = ( 0.4000000 -0.5793233 0.4380746), wk = 0.0160000 k( 57) = ( 0.4000000 -0.5793233 -0.4380746), wk = 0.0160000 k( 58) = ( 0.4000000 -0.5793233 -0.2190373), wk = 0.0160000 k( 59) = ( 0.4000000 -0.3654464 -0.0024394), wk = 0.0160000 k( 60) = ( 0.4000000 -0.3654464 0.2165979), wk = 0.0160000 k( 61) = ( 0.4000000 -0.3654464 0.4356352), wk = 0.0160000 k( 62) = ( 0.4000000 -0.3654464 -0.4405140), wk = 0.0160000 k( 63) = ( 0.4000000 -0.3654464 -0.2214767), 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: 109531 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 53799 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 394, 76) NL pseudopotentials 0.54 Mb ( 197, 180) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3043) G-vector shells 0.02 Mb ( 2955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 394, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99970, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 25.5 secs total energy = -374.44311707 Ry Harris-Foulkes estimate = -375.39803472 Ry estimated scf accuracy < 1.26092460 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.5 total cpu time spent up to now is 42.7 secs total energy = -374.70589158 Ry Harris-Foulkes estimate = -375.33323687 Ry estimated scf accuracy < 1.27622164 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 2.1 total cpu time spent up to now is 56.0 secs total energy = -374.96646461 Ry Harris-Foulkes estimate = -375.01045644 Ry estimated scf accuracy < 0.09688580 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.8 total cpu time spent up to now is 69.2 secs total energy = -374.98956761 Ry Harris-Foulkes estimate = -374.99296927 Ry estimated scf accuracy < 0.00893059 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 4.0 total cpu time spent up to now is 84.0 secs total energy = -374.99111331 Ry Harris-Foulkes estimate = -374.99120343 Ry estimated scf accuracy < 0.00018732 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.4 total cpu time spent up to now is 99.5 secs total energy = -374.99116012 Ry Harris-Foulkes estimate = -374.99116104 Ry estimated scf accuracy < 0.00000896 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.9 total cpu time spent up to now is 114.9 secs total energy = -374.99116241 Ry Harris-Foulkes estimate = -374.99116260 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 128.6 secs total energy = -374.99116259 Ry Harris-Foulkes estimate = -374.99116270 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 142.5 secs total energy = -374.99116264 Ry Harris-Foulkes estimate = -374.99116267 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 155.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6711 PWs) bands (ev): -23.6296 -23.6296 -21.7917 -21.7917 -21.7714 -21.7714 -21.6806 -21.6806 -20.9628 -20.9628 -20.8897 -20.8897 -19.1265 -19.1265 -14.3764 -14.3764 -9.1224 -9.1224 -7.4323 -7.4323 -5.5325 -5.5325 -5.4622 -5.4622 -5.4077 -5.4077 -5.1390 -5.1390 -4.8654 -4.8654 -4.6991 -4.6991 -3.3834 -3.3834 -3.3483 -3.3483 -3.3253 -3.3253 -2.7236 -2.7236 -2.5546 -2.5546 -1.7980 -1.7980 -1.7264 -1.7264 -1.6517 -1.6517 -1.6198 -1.6198 -1.5712 -1.5712 -1.4233 -1.4233 -1.1083 -1.1083 -0.9419 -0.9419 -0.9172 -0.9172 -0.2077 -0.2077 -0.1208 -0.1208 2.9896 2.9896 3.2152 3.2152 5.9667 5.9667 6.7167 6.7167 8.5034 8.5034 9.1357 9.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2190 ( 6734 PWs) bands (ev): -23.6241 -23.6241 -21.7909 -21.7909 -21.7694 -21.7694 -21.6917 -21.6917 -20.9630 -20.9630 -20.8904 -20.8904 -19.1255 -19.1255 -14.3765 -14.3765 -9.0970 -9.0970 -7.4667 -7.4667 -5.5090 -5.5090 -5.4332 -5.4332 -5.4089 -5.4089 -5.1603 -5.1603 -4.8906 -4.8906 -4.7619 -4.7619 -3.3054 -3.3054 -3.3007 -3.3007 -3.2774 -3.2774 -2.6990 -2.6990 -2.5703 -2.5703 -1.8358 -1.8358 -1.7400 -1.7400 -1.6672 -1.6672 -1.6465 -1.6465 -1.5817 -1.5817 -1.5284 -1.5284 -1.0353 -1.0353 -0.9205 -0.9205 -0.8917 -0.8917 -0.2322 -0.2322 -0.1558 -0.1558 2.9413 2.9413 3.2117 3.2117 6.1919 6.1919 6.7135 6.7135 8.5333 8.5333 9.1189 9.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4381 ( 6738 PWs) bands (ev): -23.6152 -23.6152 -21.7900 -21.7900 -21.7659 -21.7659 -21.7096 -21.7096 -20.9634 -20.9634 -20.8916 -20.8916 -19.1238 -19.1238 -14.3766 -14.3766 -9.0539 -9.0539 -7.5248 -7.5248 -5.4899 -5.4899 -5.4165 -5.4165 -5.3214 -5.3214 -5.2225 -5.2225 -4.9305 -4.9305 -4.8627 -4.8627 -3.2307 -3.2307 -3.2138 -3.2138 -3.1583 -3.1583 -2.6590 -2.6590 -2.5722 -2.5722 -1.9240 -1.9240 -1.8602 -1.8602 -1.7261 -1.7261 -1.6624 -1.6624 -1.6164 -1.6164 -1.5579 -1.5579 -0.9594 -0.9594 -0.8693 -0.8693 -0.8378 -0.8378 -0.2784 -0.2784 -0.2190 -0.2190 2.8788 2.8788 3.2065 3.2065 6.5353 6.5353 6.7002 6.7002 8.5983 8.5983 9.1596 9.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2139-0.0024 ( 6741 PWs) bands (ev): -23.6264 -23.6264 -21.7964 -21.7964 -21.7748 -21.7748 -21.6795 -21.6795 -20.9602 -20.9602 -20.8905 -20.8905 -19.1253 -19.1253 -14.3809 -14.3809 -9.0960 -9.0960 -7.4423 -7.4423 -5.5041 -5.5041 -5.4400 -5.4400 -5.4064 -5.4064 -5.1915 -5.1915 -4.8709 -4.8709 -4.7603 -4.7603 -3.3559 -3.3559 -3.2758 -3.2758 -3.2521 -3.2521 -2.6945 -2.6945 -2.5661 -2.5661 -1.8432 -1.8432 -1.7449 -1.7449 -1.7087 -1.7087 -1.6661 -1.6661 -1.6041 -1.6041 -1.4367 -1.4367 -1.0700 -1.0700 -0.9228 -0.9228 -0.8919 -0.8919 -0.2158 -0.2158 -0.1219 -0.1219 2.9416 2.9416 3.1265 3.1265 6.1822 6.1822 6.6490 6.6490 8.5843 8.5843 9.0822 9.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2139 0.2166 ( 6728 PWs) bands (ev): -23.6211 -23.6211 -21.7952 -21.7952 -21.7726 -21.7726 -21.6904 -21.6904 -20.9608 -20.9608 -20.8914 -20.8914 -19.1244 -19.1244 -14.3810 -14.3810 -9.0765 -9.0765 -7.4624 -7.4624 -5.4876 -5.4876 -5.4189 -5.4189 -5.3432 -5.3432 -5.2665 -5.2665 -4.8912 -4.8912 -4.7837 -4.7837 -3.3196 -3.3196 -3.2723 -3.2723 -3.2296 -3.2296 -2.7047 -2.7047 -2.5770 -2.5770 -1.8552 -1.8552 -1.7361 -1.7361 -1.7109 -1.7109 -1.6538 -1.6538 -1.6132 -1.6132 -1.5288 -1.5288 -1.0450 -1.0450 -0.9024 -0.9024 -0.8662 -0.8662 -0.2221 -0.2221 -0.1206 -0.1206 2.8802 2.8802 3.1317 3.1317 6.3200 6.3200 6.6968 6.6968 8.5598 8.5598 9.1888 9.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2139 0.4356 ( 6736 PWs) bands (ev): -23.6124 -23.6124 -21.7938 -21.7938 -21.7690 -21.7690 -21.7080 -21.7080 -20.9616 -20.9616 -20.8928 -20.8928 -19.1231 -19.1231 -14.3811 -14.3811 -9.0367 -9.0367 -7.5016 -7.5016 -5.5066 -5.5066 -5.4261 -5.4261 -5.3502 -5.3502 -5.2104 -5.2104 -4.8990 -4.8990 -4.8441 -4.8441 -3.2759 -3.2759 -3.2274 -3.2274 -3.1447 -3.1447 -2.7007 -2.7007 -2.5864 -2.5864 -1.8963 -1.8963 -1.8276 -1.8276 -1.7307 -1.7307 -1.6743 -1.6743 -1.6195 -1.6195 -1.5649 -1.5649 -1.0027 -1.0027 -0.8589 -0.8589 -0.8328 -0.8328 -0.2515 -0.2515 -0.1578 -0.1578 2.8501 2.8501 3.1227 3.1227 6.4632 6.4632 6.7636 6.7636 8.5852 8.5852 9.4551 9.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2139-0.4405 ( 6735 PWs) bands (ev): -23.6123 -23.6123 -21.7940 -21.7940 -21.7691 -21.7691 -21.7079 -21.7079 -20.9615 -20.9615 -20.8926 -20.8926 -19.1232 -19.1232 -14.3810 -14.3810 -9.0323 -9.0323 -7.5049 -7.5049 -5.5334 -5.5334 -5.4386 -5.4386 -5.4014 -5.4014 -5.1339 -5.1339 -4.8934 -4.8934 -4.8486 -4.8486 -3.2581 -3.2581 -3.2129 -3.2129 -3.1242 -3.1242 -2.6905 -2.6905 -2.6000 -2.6000 -1.8991 -1.8991 -1.8367 -1.8367 -1.7543 -1.7543 -1.6723 -1.6723 -1.6245 -1.6245 -1.5594 -1.5594 -0.9755 -0.9755 -0.8731 -0.8731 -0.8333 -0.8333 -0.2692 -0.2692 -0.1770 -0.1770 2.8827 2.8827 3.1148 3.1148 6.5051 6.5051 6.6900 6.6900 8.6263 8.6263 9.3666 9.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2139-0.2215 ( 6734 PWs) bands (ev): -23.6211 -23.6211 -21.7956 -21.7956 -21.7727 -21.7727 -21.6904 -21.6904 -20.9606 -20.9606 -20.8912 -20.8912 -19.1246 -19.1246 -14.3809 -14.3809 -9.0697 -9.0697 -7.4673 -7.4673 -5.5326 -5.5326 -5.4576 -5.4576 -5.4146 -5.4146 -5.1330 -5.1330 -4.8821 -4.8821 -4.7936 -4.7936 -3.2978 -3.2978 -3.2497 -3.2497 -3.1936 -3.1936 -2.6853 -2.6853 -2.5950 -2.5950 -1.8718 -1.8718 -1.7708 -1.7708 -1.7242 -1.7242 -1.6538 -1.6538 -1.5959 -1.5959 -1.5352 -1.5352 -0.9996 -0.9996 -0.9289 -0.9289 -0.8687 -0.8687 -0.2453 -0.2453 -0.1535 -0.1535 2.9411 2.9411 3.1144 3.1144 6.3143 6.3143 6.6411 6.6411 8.6153 8.6153 9.1912 9.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4278-0.0049 ( 6736 PWs) bands (ev): -23.6213 -23.6213 -21.8064 -21.8064 -21.7779 -21.7779 -21.6776 -21.6776 -20.9560 -20.9560 -20.8918 -20.8918 -19.1234 -19.1234 -14.3880 -14.3880 -9.0519 -9.0519 -7.4615 -7.4615 -5.4673 -5.4673 -5.3931 -5.3931 -5.3633 -5.3633 -5.2930 -5.2930 -4.8991 -4.8991 -4.8536 -4.8536 -3.3236 -3.3236 -3.1622 -3.1622 -3.1193 -3.1193 -2.6344 -2.6344 -2.5725 -2.5725 -1.9300 -1.9300 -1.8793 -1.8793 -1.7540 -1.7540 -1.7233 -1.7233 -1.6310 -1.6310 -1.4573 -1.4573 -1.0134 -1.0134 -0.8977 -0.8977 -0.8383 -0.8383 -0.2750 -0.2750 -0.0787 -0.0787 2.7525 2.7525 3.1065 3.1065 6.5307 6.5307 6.5594 6.5594 8.7091 8.7091 8.9180 8.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4278 0.2142 ( 6739 PWs) bands (ev): -23.6162 -23.6162 -21.8045 -21.8045 -21.7758 -21.7758 -21.6882 -21.6882 -20.9571 -20.9571 -20.8928 -20.8928 -19.1229 -19.1229 -14.3881 -14.3881 -9.0354 -9.0354 -7.4621 -7.4621 -5.4981 -5.4981 -5.4148 -5.4148 -5.3700 -5.3700 -5.2524 -5.2524 -4.8947 -4.8947 -4.8223 -4.8223 -3.2882 -3.2882 -3.2203 -3.2203 -3.1519 -3.1519 -2.6759 -2.6759 -2.5919 -2.5919 -1.9090 -1.9090 -1.8461 -1.8461 -1.7254 -1.7254 -1.6692 -1.6692 -1.6388 -1.6388 -1.5394 -1.5394 -1.0330 -1.0330 -0.8791 -0.8791 -0.8326 -0.8326 -0.2512 -0.2512 -0.0607 -0.0607 2.7242 2.7242 3.1052 3.1052 6.4174 6.4174 6.7242 6.7242 8.6519 8.6519 9.2214 9.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4278 0.4332 ( 6726 PWs) bands (ev): -23.6077 -23.6077 -21.8020 -21.8020 -21.7721 -21.7721 -21.7052 -21.7052 -20.9587 -20.9587 -20.8946 -20.8946 -19.1221 -19.1221 -14.3883 -14.3883 -9.0039 -9.0039 -7.4666 -7.4666 -5.5727 -5.5727 -5.4579 -5.4579 -5.4018 -5.4018 -5.1512 -5.1512 -4.8560 -4.8560 -4.7920 -4.7920 -3.3065 -3.3065 -3.2743 -3.2743 -3.1317 -3.1317 -2.7045 -2.7045 -2.6088 -2.6088 -1.9058 -1.9058 -1.8077 -1.8077 -1.7831 -1.7831 -1.6516 -1.6516 -1.6062 -1.6062 -1.5650 -1.5650 -1.0524 -1.0524 -0.8570 -0.8570 -0.8226 -0.8226 -0.2408 -0.2408 -0.0472 -0.0472 2.7132 2.7132 3.0949 3.0949 6.3718 6.3718 6.8167 6.8167 8.5986 8.5986 9.9566 9.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4278-0.4430 ( 6724 PWs) bands (ev): -23.6077 -23.6077 -21.8022 -21.8022 -21.7721 -21.7721 -21.7052 -21.7052 -20.9586 -20.9586 -20.8945 -20.8945 -19.1222 -19.1222 -14.3883 -14.3883 -9.0011 -9.0011 -7.4687 -7.4687 -5.5953 -5.5953 -5.4688 -5.4688 -5.4021 -5.4021 -5.1259 -5.1259 -4.8441 -4.8441 -4.8048 -4.8048 -3.2998 -3.2998 -3.2634 -3.2634 -3.1123 -3.1123 -2.7029 -2.7029 -2.6144 -2.6144 -1.9007 -1.9007 -1.8254 -1.8254 -1.7955 -1.7955 -1.6537 -1.6537 -1.6086 -1.6086 -1.5582 -1.5582 -1.0351 -1.0351 -0.8661 -0.8661 -0.8209 -0.8209 -0.2530 -0.2530 -0.0591 -0.0591 2.7348 2.7348 3.0878 3.0878 6.3902 6.3902 6.7813 6.7813 8.6242 8.6242 9.8594 9.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4278-0.2239 ( 6736 PWs) bands (ev): -23.6161 -23.6161 -21.8049 -21.8049 -21.7757 -21.7757 -21.6882 -21.6882 -20.9570 -20.9570 -20.8927 -20.8927 -19.1229 -19.1229 -14.3881 -14.3881 -9.0310 -9.0310 -7.4653 -7.4653 -5.5419 -5.5419 -5.4436 -5.4436 -5.3826 -5.3826 -5.1804 -5.1804 -4.8760 -4.8760 -4.8421 -4.8421 -3.2800 -3.2800 -3.1977 -3.1977 -3.1266 -3.1266 -2.6657 -2.6657 -2.6044 -2.6044 -1.9069 -1.9069 -1.8750 -1.8750 -1.7490 -1.7490 -1.6747 -1.6747 -1.6199 -1.6199 -1.5402 -1.5402 -0.9977 -0.9977 -0.9006 -0.9006 -0.8298 -0.8298 -0.2751 -0.2751 -0.0770 -0.0770 2.7602 2.7602 3.0940 3.0940 6.4429 6.4429 6.6627 6.6627 8.6856 8.6856 9.2581 9.2581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0758-0.0024 ( 6741 PWs) bands (ev): -23.6264 -23.6264 -21.7964 -21.7964 -21.7748 -21.7748 -21.6795 -21.6795 -20.9602 -20.9602 -20.8905 -20.8905 -19.1253 -19.1253 -14.3809 -14.3809 -9.0960 -9.0960 -7.4423 -7.4423 -5.5041 -5.5041 -5.4400 -5.4400 -5.4064 -5.4064 -5.1915 -5.1915 -4.8709 -4.8709 -4.7603 -4.7603 -3.3559 -3.3559 -3.2758 -3.2758 -3.2521 -3.2521 -2.6945 -2.6945 -2.5661 -2.5661 -1.8432 -1.8432 -1.7449 -1.7449 -1.7087 -1.7087 -1.6661 -1.6661 -1.6041 -1.6041 -1.4367 -1.4367 -1.0700 -1.0700 -0.9228 -0.9228 -0.8919 -0.8919 -0.2158 -0.2158 -0.1219 -0.1219 2.9416 2.9416 3.1265 3.1265 6.1822 6.1822 6.6490 6.6490 8.5843 8.5843 9.0822 9.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0758 0.2166 ( 6728 PWs) bands (ev): -23.6211 -23.6211 -21.7952 -21.7952 -21.7726 -21.7726 -21.6904 -21.6904 -20.9608 -20.9608 -20.8914 -20.8914 -19.1244 -19.1244 -14.3810 -14.3810 -9.0765 -9.0765 -7.4624 -7.4624 -5.4876 -5.4876 -5.4189 -5.4189 -5.3432 -5.3432 -5.2665 -5.2665 -4.8912 -4.8912 -4.7837 -4.7837 -3.3196 -3.3196 -3.2723 -3.2723 -3.2296 -3.2296 -2.7047 -2.7047 -2.5770 -2.5770 -1.8552 -1.8552 -1.7361 -1.7361 -1.7109 -1.7109 -1.6538 -1.6538 -1.6132 -1.6132 -1.5288 -1.5288 -1.0450 -1.0450 -0.9024 -0.9024 -0.8662 -0.8662 -0.2221 -0.2221 -0.1206 -0.1206 2.8802 2.8802 3.1317 3.1317 6.3200 6.3200 6.6968 6.6968 8.5598 8.5598 9.1888 9.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0758 0.4356 ( 6736 PWs) bands (ev): -23.6124 -23.6124 -21.7938 -21.7938 -21.7690 -21.7690 -21.7080 -21.7080 -20.9616 -20.9616 -20.8928 -20.8928 -19.1231 -19.1231 -14.3811 -14.3811 -9.0367 -9.0367 -7.5016 -7.5016 -5.5066 -5.5066 -5.4261 -5.4261 -5.3502 -5.3502 -5.2104 -5.2104 -4.8990 -4.8990 -4.8441 -4.8441 -3.2759 -3.2759 -3.2274 -3.2274 -3.1447 -3.1447 -2.7007 -2.7007 -2.5864 -2.5864 -1.8963 -1.8963 -1.8276 -1.8276 -1.7307 -1.7307 -1.6743 -1.6743 -1.6195 -1.6195 -1.5649 -1.5649 -1.0027 -1.0027 -0.8589 -0.8589 -0.8328 -0.8328 -0.2515 -0.2515 -0.1578 -0.1578 2.8501 2.8501 3.1227 3.1227 6.4632 6.4632 6.7636 6.7636 8.5852 8.5852 9.4551 9.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0758-0.4405 ( 6735 PWs) bands (ev): -23.6123 -23.6123 -21.7940 -21.7940 -21.7691 -21.7691 -21.7079 -21.7079 -20.9615 -20.9615 -20.8926 -20.8926 -19.1232 -19.1232 -14.3810 -14.3810 -9.0323 -9.0323 -7.5049 -7.5049 -5.5334 -5.5334 -5.4386 -5.4386 -5.4014 -5.4014 -5.1339 -5.1339 -4.8934 -4.8934 -4.8486 -4.8486 -3.2581 -3.2581 -3.2129 -3.2129 -3.1242 -3.1242 -2.6905 -2.6905 -2.6000 -2.6000 -1.8991 -1.8991 -1.8367 -1.8367 -1.7543 -1.7543 -1.6723 -1.6723 -1.6245 -1.6245 -1.5594 -1.5594 -0.9755 -0.9755 -0.8731 -0.8731 -0.8333 -0.8333 -0.2692 -0.2692 -0.1770 -0.1770 2.8827 2.8827 3.1148 3.1148 6.5051 6.5051 6.6900 6.6900 8.6263 8.6263 9.3666 9.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0758-0.2215 ( 6734 PWs) bands (ev): -23.6211 -23.6211 -21.7956 -21.7956 -21.7727 -21.7727 -21.6904 -21.6904 -20.9606 -20.9606 -20.8912 -20.8912 -19.1246 -19.1246 -14.3809 -14.3809 -9.0697 -9.0697 -7.4673 -7.4673 -5.5326 -5.5326 -5.4576 -5.4576 -5.4146 -5.4146 -5.1330 -5.1330 -4.8821 -4.8821 -4.7936 -4.7936 -3.2978 -3.2978 -3.2497 -3.2497 -3.1936 -3.1936 -2.6853 -2.6853 -2.5950 -2.5950 -1.8718 -1.8718 -1.7708 -1.7708 -1.7242 -1.7242 -1.6538 -1.6538 -1.5959 -1.5959 -1.5352 -1.5352 -0.9996 -0.9996 -0.9289 -0.9289 -0.8687 -0.8687 -0.2453 -0.2453 -0.1535 -0.1535 2.9411 2.9411 3.1144 3.1144 6.3143 6.3143 6.6411 6.6411 8.6153 8.6153 9.1912 9.1912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1381-0.0049 ( 6731 PWs) bands (ev): -23.6242 -23.6242 -21.7981 -21.7981 -21.7793 -21.7793 -21.6785 -21.6785 -20.9565 -20.9565 -20.8920 -20.8920 -19.1253 -19.1253 -14.3851 -14.3851 -9.0651 -9.0651 -7.4566 -7.4566 -5.5339 -5.5339 -5.4298 -5.4298 -5.3852 -5.3852 -5.2596 -5.2596 -4.8834 -4.8834 -4.7027 -4.7027 -3.3319 -3.3319 -3.2739 -3.2739 -3.2390 -3.2390 -2.7041 -2.7041 -2.5827 -2.5827 -1.8084 -1.8084 -1.7729 -1.7729 -1.7149 -1.7149 -1.6871 -1.6871 -1.6168 -1.6168 -1.4350 -1.4350 -1.0255 -1.0255 -0.9385 -0.9385 -0.8760 -0.8760 -0.2137 -0.2137 -0.0940 -0.0940 2.9427 2.9427 3.0510 3.0510 6.1328 6.1328 6.6382 6.6382 8.6266 8.6266 9.1738 9.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1381 0.2142 ( 6716 PWs) bands (ev): -23.6189 -23.6189 -21.7969 -21.7969 -21.7769 -21.7769 -21.6895 -21.6895 -20.9570 -20.9570 -20.8931 -20.8931 -19.1243 -19.1243 -14.3854 -14.3854 -9.0536 -9.0536 -7.4567 -7.4567 -5.5104 -5.5104 -5.4217 -5.4217 -5.3752 -5.3752 -5.2657 -5.2657 -4.9190 -4.9190 -4.7429 -4.7429 -3.2666 -3.2666 -3.2535 -3.2535 -3.2333 -3.2333 -2.7003 -2.7003 -2.6090 -2.6090 -1.8172 -1.8172 -1.7577 -1.7577 -1.7296 -1.7296 -1.7221 -1.7221 -1.6090 -1.6090 -1.5349 -1.5349 -1.0195 -1.0195 -0.9035 -0.9035 -0.8474 -0.8474 -0.2133 -0.2133 -0.0692 -0.0692 2.8807 2.8807 3.0463 3.0463 6.4178 6.4178 6.5622 6.5622 8.5417 8.5417 9.3143 9.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1381 0.4332 ( 6727 PWs) bands (ev): -23.6101 -23.6101 -21.7957 -21.7957 -21.7734 -21.7734 -21.7070 -21.7070 -20.9574 -20.9574 -20.8945 -20.8945 -19.1230 -19.1230 -14.3853 -14.3853 -9.0264 -9.0264 -7.4738 -7.4738 -5.5084 -5.5084 -5.4484 -5.4484 -5.3997 -5.3997 -5.1513 -5.1513 -4.9491 -4.9491 -4.8452 -4.8452 -3.2544 -3.2544 -3.1790 -3.1790 -3.1252 -3.1252 -2.6707 -2.6707 -2.6104 -2.6104 -1.9055 -1.9055 -1.8615 -1.8615 -1.7503 -1.7503 -1.7297 -1.7297 -1.6218 -1.6218 -1.5762 -1.5762 -1.0128 -1.0128 -0.8494 -0.8494 -0.8205 -0.8205 -0.2142 -0.2142 -0.0771 -0.0771 2.8530 2.8530 3.0231 3.0231 6.4481 6.4481 6.7422 6.7422 8.5534 8.5534 9.5517 9.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1381-0.4430 ( 6737 PWs) bands (ev): -23.6100 -23.6100 -21.7959 -21.7959 -21.7738 -21.7738 -21.7069 -21.7069 -20.9572 -20.9572 -20.8942 -20.8942 -19.1233 -19.1233 -14.3849 -14.3849 -9.0211 -9.0211 -7.4833 -7.4833 -5.5327 -5.5327 -5.4708 -5.4708 -5.4094 -5.4094 -5.0851 -5.0851 -4.9345 -4.9345 -4.8756 -4.8756 -3.2483 -3.2483 -3.1633 -3.1633 -3.1164 -3.1164 -2.6553 -2.6553 -2.6087 -2.6087 -1.9112 -1.9112 -1.8536 -1.8536 -1.7643 -1.7643 -1.7210 -1.7210 -1.6418 -1.6418 -1.5720 -1.5720 -0.9991 -0.9991 -0.8589 -0.8589 -0.8314 -0.8314 -0.2148 -0.2148 -0.1071 -0.1071 2.8888 2.8888 3.0130 3.0130 6.3300 6.3300 6.8011 6.8011 8.6456 8.6456 9.3934 9.3934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1381-0.2239 ( 6716 PWs) bands (ev): -23.6187 -23.6187 -21.7972 -21.7972 -21.7775 -21.7775 -21.6894 -21.6894 -20.9567 -20.9567 -20.8926 -20.8926 -19.1246 -19.1246 -14.3848 -14.3848 -9.0453 -9.0453 -7.4723 -7.4723 -5.5375 -5.5375 -5.4639 -5.4639 -5.4301 -5.4301 -5.1374 -5.1374 -4.8937 -4.8937 -4.7827 -4.7827 -3.2568 -3.2568 -3.2391 -3.2391 -3.2157 -3.2157 -2.6747 -2.6747 -2.5955 -2.5955 -1.8454 -1.8454 -1.7697 -1.7697 -1.7305 -1.7305 -1.6912 -1.6912 -1.6129 -1.6129 -1.5543 -1.5543 -0.9732 -0.9732 -0.9439 -0.9439 -0.8638 -0.8638 -0.2162 -0.2162 -0.1159 -0.1159 2.9442 2.9442 3.0315 3.0315 6.1455 6.1455 6.7297 6.7297 8.6747 8.6747 9.2479 9.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3520-0.0073 ( 6732 PWs) bands (ev): -23.6193 -23.6193 -21.8060 -21.8060 -21.7839 -21.7839 -21.6768 -21.6768 -20.9520 -20.9520 -20.8935 -20.8935 -19.1238 -19.1238 -14.3915 -14.3915 -9.0318 -9.0318 -7.4480 -7.4480 -5.5502 -5.5502 -5.4381 -5.4381 -5.3417 -5.3417 -5.3075 -5.3075 -4.8856 -4.8856 -4.7485 -4.7485 -3.3021 -3.3021 -3.2032 -3.2032 -3.1723 -3.1723 -2.6500 -2.6500 -2.6121 -2.6121 -1.8717 -1.8717 -1.8335 -1.8335 -1.7510 -1.7510 -1.7071 -1.7071 -1.6643 -1.6643 -1.4499 -1.4499 -0.9936 -0.9936 -0.9267 -0.9267 -0.8373 -0.8373 -0.2115 -0.2115 -0.0458 -0.0458 2.7751 2.7751 3.0048 3.0048 6.1286 6.1286 6.8248 6.8248 8.7348 8.7348 9.1307 9.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3520 0.2117 ( 6737 PWs) bands (ev): -23.6141 -23.6141 -21.8043 -21.8043 -21.7816 -21.7816 -21.6875 -21.6875 -20.9528 -20.9528 -20.8947 -20.8947 -19.1231 -19.1231 -14.3922 -14.3922 -9.0190 -9.0190 -7.4362 -7.4362 -5.5838 -5.5838 -5.4323 -5.4323 -5.3815 -5.3815 -5.2405 -5.2405 -4.9307 -4.9307 -4.7423 -4.7423 -3.2488 -3.2488 -3.2125 -3.2125 -3.1311 -3.1311 -2.6823 -2.6823 -2.6129 -2.6129 -1.9256 -1.9256 -1.8124 -1.8124 -1.7580 -1.7580 -1.7165 -1.7165 -1.6447 -1.6447 -1.5398 -1.5398 -1.0049 -1.0049 -0.8832 -0.8832 -0.8271 -0.8271 -0.1973 -0.1973 -0.0308 -0.0308 2.7633 2.7633 2.9949 2.9949 6.3738 6.3738 6.6886 6.6886 8.6015 8.6015 9.4298 9.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3520 0.4308 ( 6729 PWs) bands (ev): -23.6056 -23.6056 -21.8023 -21.8023 -21.7780 -21.7780 -21.7045 -21.7045 -20.9538 -20.9538 -20.8964 -20.8964 -19.1223 -19.1223 -14.3924 -14.3924 -8.9960 -8.9960 -7.4346 -7.4346 -5.5814 -5.5814 -5.4556 -5.4556 -5.4000 -5.4000 -5.1679 -5.1679 -4.9327 -4.9327 -4.8211 -4.8211 -3.2322 -3.2322 -3.1752 -3.1752 -3.0977 -3.0977 -2.6713 -2.6713 -2.6079 -2.6079 -1.9593 -1.9593 -1.8463 -1.8463 -1.8041 -1.8041 -1.7420 -1.7420 -1.6279 -1.6279 -1.5843 -1.5843 -1.0293 -1.0293 -0.8422 -0.8422 -0.8172 -0.8172 -0.1721 -0.1721 -0.0079 -0.0079 2.7466 2.7466 2.9806 2.9806 6.4378 6.4378 6.7323 6.7323 8.5346 8.5346 9.9887 9.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3520-0.4454 ( 6726 PWs) bands (ev): -23.6055 -23.6055 -21.8025 -21.8025 -21.7782 -21.7782 -21.7045 -21.7045 -20.9536 -20.9536 -20.8961 -20.8961 -19.1225 -19.1225 -14.3919 -14.3919 -8.9947 -8.9947 -7.4456 -7.4456 -5.5594 -5.5594 -5.4593 -5.4593 -5.4001 -5.4001 -5.1372 -5.1372 -4.9270 -4.9270 -4.8687 -4.8687 -3.2674 -3.2674 -3.1945 -3.1945 -3.0590 -3.0590 -2.6572 -2.6572 -2.6039 -2.6039 -1.9295 -1.9295 -1.8676 -1.8676 -1.8114 -1.8114 -1.7323 -1.7323 -1.6245 -1.6245 -1.5765 -1.5765 -1.0392 -1.0392 -0.8516 -0.8516 -0.8179 -0.8179 -0.1701 -0.1701 -0.0089 -0.0089 2.7471 2.7471 2.9777 2.9777 6.2498 6.2498 6.8826 6.8826 8.6215 8.6215 9.8439 9.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3520-0.2264 ( 6709 PWs) bands (ev): -23.6140 -23.6140 -21.8047 -21.8047 -21.7819 -21.7819 -21.6873 -21.6873 -20.9525 -20.9525 -20.8943 -20.8943 -19.1234 -19.1234 -14.3913 -14.3913 -9.0169 -9.0169 -7.4537 -7.4537 -5.5382 -5.5382 -5.4423 -5.4423 -5.3943 -5.3943 -5.2149 -5.2149 -4.9017 -4.9017 -4.8057 -4.8057 -3.2712 -3.2712 -3.2424 -3.2424 -3.1227 -3.1227 -2.6490 -2.6490 -2.6054 -2.6054 -1.8905 -1.8905 -1.8444 -1.8444 -1.7250 -1.7250 -1.7082 -1.7082 -1.6429 -1.6429 -1.5463 -1.5463 -1.0110 -1.0110 -0.9050 -0.9050 -0.8313 -0.8313 -0.1946 -0.1946 -0.0322 -0.0322 2.7628 2.7628 2.9961 2.9961 6.0903 6.0903 6.9071 6.9071 8.7348 8.7348 9.4224 9.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5035 0.0024 ( 6742 PWs) bands (ev): -23.6185 -23.6185 -21.8072 -21.8072 -21.7842 -21.7842 -21.6766 -21.6766 -20.9528 -20.9528 -20.8929 -20.8929 -19.1229 -19.1229 -14.3913 -14.3913 -9.0434 -9.0434 -7.4261 -7.4261 -5.5600 -5.5600 -5.4382 -5.4382 -5.3320 -5.3320 -5.2519 -5.2519 -4.8798 -4.8798 -4.8389 -4.8389 -3.2898 -3.2898 -3.1904 -3.1904 -3.1084 -3.1084 -2.6342 -2.6342 -2.6144 -2.6144 -1.9235 -1.9235 -1.8617 -1.8617 -1.7343 -1.7343 -1.7152 -1.7152 -1.6939 -1.6939 -1.4623 -1.4623 -1.0275 -1.0275 -0.8869 -0.8869 -0.8341 -0.8341 -0.2008 -0.2008 -0.0638 -0.0638 2.7409 2.7409 2.9889 2.9889 6.1802 6.1802 6.9412 6.9412 8.7701 8.7701 9.0210 9.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5035 0.2215 ( 6741 PWs) bands (ev): -23.6135 -23.6135 -21.8056 -21.8056 -21.7818 -21.7818 -21.6871 -21.6871 -20.9539 -20.9539 -20.8940 -20.8940 -19.1225 -19.1225 -14.3920 -14.3920 -9.0211 -9.0211 -7.4281 -7.4281 -5.6040 -5.6040 -5.4349 -5.4349 -5.3627 -5.3627 -5.2216 -5.2216 -4.9058 -4.9058 -4.7892 -4.7892 -3.2385 -3.2385 -3.1795 -3.1795 -3.1306 -3.1306 -2.6909 -2.6909 -2.5989 -2.5989 -1.9338 -1.9338 -1.8514 -1.8514 -1.7543 -1.7543 -1.6987 -1.6987 -1.6652 -1.6652 -1.5429 -1.5429 -1.0085 -1.0085 -0.8696 -0.8696 -0.8314 -0.8314 -0.2115 -0.2115 -0.0615 -0.0615 2.7685 2.7685 2.9738 2.9738 6.3316 6.3316 6.8189 6.8189 8.6630 8.6630 9.3677 9.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5035 0.4405 ( 6727 PWs) bands (ev): -23.6051 -23.6051 -21.8031 -21.8031 -21.7778 -21.7778 -21.7039 -21.7039 -20.9556 -20.9556 -20.8958 -20.8958 -19.1219 -19.1219 -14.3926 -14.3926 -8.9874 -8.9874 -7.4396 -7.4396 -5.5806 -5.5806 -5.4611 -5.4611 -5.4014 -5.4014 -5.1998 -5.1998 -4.8792 -4.8792 -4.8029 -4.8029 -3.2671 -3.2671 -3.1949 -3.1949 -3.0997 -3.0997 -2.6964 -2.6964 -2.6046 -2.6046 -1.9364 -1.9364 -1.8447 -1.8447 -1.7886 -1.7886 -1.7204 -1.7204 -1.6317 -1.6317 -1.5729 -1.5729 -1.0181 -1.0181 -0.8500 -0.8500 -0.8228 -0.8228 -0.1947 -0.1947 -0.0525 -0.0525 2.7609 2.7609 2.9756 2.9756 6.4892 6.4892 6.7057 6.7057 8.5595 8.5595 10.1893 10.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5035-0.4356 ( 6739 PWs) bands (ev): -23.6051 -23.6051 -21.8031 -21.8031 -21.7779 -21.7779 -21.7039 -21.7039 -20.9556 -20.9556 -20.8958 -20.8958 -19.1220 -19.1220 -14.3923 -14.3923 -8.9895 -8.9895 -7.4442 -7.4442 -5.5548 -5.5548 -5.4379 -5.4379 -5.3837 -5.3837 -5.2257 -5.2257 -4.8933 -4.8933 -4.8192 -4.8192 -3.2795 -3.2795 -3.2379 -3.2379 -3.0787 -3.0787 -2.6988 -2.6988 -2.5995 -2.5995 -1.9012 -1.9012 -1.8325 -1.8325 -1.8028 -1.8028 -1.7261 -1.7261 -1.6234 -1.6234 -1.5694 -1.5694 -1.0424 -1.0424 -0.8507 -0.8507 -0.8203 -0.8203 -0.1715 -0.1715 -0.0496 -0.0496 2.7338 2.7338 2.9854 2.9854 6.3231 6.3231 6.8691 6.8691 8.5900 8.5900 10.1548 10.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5035-0.2166 ( 6735 PWs) bands (ev): -23.6134 -23.6134 -21.8056 -21.8056 -21.7819 -21.7819 -21.6870 -21.6870 -20.9539 -20.9539 -20.8939 -20.8939 -19.1226 -19.1226 -14.3915 -14.3915 -9.0243 -9.0243 -7.4359 -7.4359 -5.5303 -5.5303 -5.4226 -5.4226 -5.3226 -5.3226 -5.2967 -5.2967 -4.9064 -4.9064 -4.8198 -4.8198 -3.2670 -3.2670 -3.2312 -3.2312 -3.1193 -3.1193 -2.6721 -2.6721 -2.6037 -2.6037 -1.8981 -1.8981 -1.8479 -1.8479 -1.7263 -1.7263 -1.7006 -1.7006 -1.6648 -1.6648 -1.5445 -1.5445 -1.0419 -1.0419 -0.8750 -0.8750 -0.8280 -0.8280 -0.1771 -0.1771 -0.0539 -0.0539 2.7221 2.7221 2.9928 2.9928 6.1728 6.1728 6.9733 6.9733 8.7191 8.7191 9.3523 9.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2897 0.0000 ( 6742 PWs) bands (ev): -23.6230 -23.6230 -21.8003 -21.8003 -21.7796 -21.7796 -21.6783 -21.6783 -20.9579 -20.9579 -20.8911 -20.8911 -19.1238 -19.1238 -14.3847 -14.3847 -9.0831 -9.0831 -7.4227 -7.4227 -5.5305 -5.5305 -5.4330 -5.4330 -5.3696 -5.3696 -5.1925 -5.1925 -4.8717 -4.8717 -4.8451 -4.8451 -3.3131 -3.3131 -3.2316 -3.2316 -3.1707 -3.1707 -2.6624 -2.6624 -2.5924 -2.5924 -1.9191 -1.9191 -1.7537 -1.7537 -1.7193 -1.7193 -1.7038 -1.7038 -1.6659 -1.6659 -1.4527 -1.4527 -1.0656 -1.0656 -0.8933 -0.8933 -0.8660 -0.8660 -0.1865 -0.1865 -0.1324 -0.1324 2.9287 2.9287 2.9760 2.9760 6.2604 6.2604 6.7808 6.7808 8.6745 8.6745 9.0088 9.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2897 0.2190 ( 6744 PWs) bands (ev): -23.6178 -23.6178 -21.7990 -21.7990 -21.7771 -21.7771 -21.6889 -21.6889 -20.9588 -20.9588 -20.8920 -20.8920 -19.1233 -19.1233 -14.3851 -14.3851 -9.0569 -9.0569 -7.4443 -7.4443 -5.5231 -5.5231 -5.4365 -5.4365 -5.3769 -5.3769 -5.2118 -5.2118 -4.8619 -4.8619 -4.8369 -4.8369 -3.2593 -3.2593 -3.2269 -3.2269 -3.1947 -3.1947 -2.6963 -2.6963 -2.6035 -2.6035 -1.8893 -1.8893 -1.7664 -1.7664 -1.7254 -1.7254 -1.6824 -1.6824 -1.6470 -1.6470 -1.5377 -1.5377 -1.0353 -1.0353 -0.8867 -0.8867 -0.8516 -0.8516 -0.2038 -0.2038 -0.1410 -0.1410 2.9089 2.9089 2.9896 2.9896 6.3342 6.3342 6.7857 6.7857 8.6388 8.6388 9.2551 9.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2897 0.4381 ( 6736 PWs) bands (ev): -23.6093 -23.6093 -21.7970 -21.7970 -21.7730 -21.7730 -21.7061 -21.7061 -20.9604 -20.9604 -20.8936 -20.8936 -19.1224 -19.1224 -14.3856 -14.3856 -9.0129 -9.0129 -7.4812 -7.4812 -5.5365 -5.5365 -5.4455 -5.4455 -5.3372 -5.3372 -5.2554 -5.2554 -4.8609 -4.8609 -4.8161 -4.8161 -3.2847 -3.2847 -3.2275 -3.2275 -3.1168 -3.1168 -2.7360 -2.7360 -2.5985 -2.5985 -1.8597 -1.8597 -1.8171 -1.8171 -1.7636 -1.7636 -1.6920 -1.6920 -1.6339 -1.6339 -1.5627 -1.5627 -0.9984 -0.9984 -0.8608 -0.8608 -0.8346 -0.8346 -0.2370 -0.2370 -0.1566 -0.1566 2.8850 2.8850 3.0053 3.0053 6.5121 6.5121 6.7139 6.7139 8.5937 8.5937 9.8075 9.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2897-0.4381 ( 6736 PWs) bands (ev): -23.6093 -23.6093 -21.7970 -21.7970 -21.7730 -21.7730 -21.7061 -21.7061 -20.9604 -20.9604 -20.8936 -20.8936 -19.1224 -19.1224 -14.3856 -14.3856 -9.0129 -9.0129 -7.4812 -7.4812 -5.5365 -5.5365 -5.4455 -5.4455 -5.3372 -5.3372 -5.2554 -5.2554 -4.8609 -4.8609 -4.8161 -4.8161 -3.2847 -3.2847 -3.2275 -3.2275 -3.1168 -3.1168 -2.7360 -2.7360 -2.5985 -2.5985 -1.8597 -1.8597 -1.8171 -1.8171 -1.7636 -1.7636 -1.6920 -1.6920 -1.6339 -1.6339 -1.5627 -1.5627 -0.9984 -0.9984 -0.8608 -0.8608 -0.8346 -0.8346 -0.2370 -0.2370 -0.1566 -0.1566 2.8850 2.8850 3.0053 3.0053 6.5121 6.5121 6.7139 6.7139 8.5937 8.5937 9.8075 9.8075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2897-0.2190 ( 6744 PWs) bands (ev): -23.6178 -23.6178 -21.7990 -21.7990 -21.7771 -21.7771 -21.6889 -21.6889 -20.9588 -20.9588 -20.8920 -20.8920 -19.1233 -19.1233 -14.3851 -14.3851 -9.0569 -9.0569 -7.4443 -7.4443 -5.5231 -5.5231 -5.4365 -5.4365 -5.3769 -5.3769 -5.2118 -5.2118 -4.8619 -4.8619 -4.8369 -4.8369 -3.2593 -3.2593 -3.2269 -3.2269 -3.1947 -3.1947 -2.6963 -2.6963 -2.6035 -2.6035 -1.8893 -1.8893 -1.7664 -1.7664 -1.7254 -1.7254 -1.6824 -1.6824 -1.6470 -1.6470 -1.5377 -1.5377 -1.0353 -1.0353 -0.8867 -0.8867 -0.8516 -0.8516 -0.2038 -0.2038 -0.1410 -0.1410 2.9089 2.9089 2.9896 2.9896 6.3342 6.3342 6.7857 6.7857 8.6388 8.6388 9.2551 9.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1516-0.0049 ( 6736 PWs) bands (ev): -23.6213 -23.6213 -21.8064 -21.8064 -21.7779 -21.7779 -21.6776 -21.6776 -20.9560 -20.9560 -20.8918 -20.8918 -19.1234 -19.1234 -14.3880 -14.3880 -9.0519 -9.0519 -7.4615 -7.4615 -5.4673 -5.4673 -5.3931 -5.3931 -5.3633 -5.3633 -5.2930 -5.2930 -4.8991 -4.8991 -4.8536 -4.8536 -3.3236 -3.3236 -3.1622 -3.1622 -3.1193 -3.1193 -2.6344 -2.6344 -2.5725 -2.5725 -1.9300 -1.9300 -1.8793 -1.8793 -1.7540 -1.7540 -1.7233 -1.7233 -1.6310 -1.6310 -1.4573 -1.4573 -1.0134 -1.0134 -0.8977 -0.8977 -0.8383 -0.8383 -0.2750 -0.2750 -0.0787 -0.0787 2.7525 2.7525 3.1065 3.1065 6.5307 6.5307 6.5594 6.5594 8.7091 8.7091 8.9180 8.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1516 0.2142 ( 6739 PWs) bands (ev): -23.6162 -23.6162 -21.8045 -21.8045 -21.7758 -21.7758 -21.6882 -21.6882 -20.9571 -20.9571 -20.8928 -20.8928 -19.1229 -19.1229 -14.3881 -14.3881 -9.0354 -9.0354 -7.4621 -7.4621 -5.4981 -5.4981 -5.4148 -5.4148 -5.3700 -5.3700 -5.2524 -5.2524 -4.8947 -4.8947 -4.8223 -4.8223 -3.2882 -3.2882 -3.2203 -3.2203 -3.1519 -3.1519 -2.6759 -2.6759 -2.5919 -2.5919 -1.9090 -1.9090 -1.8461 -1.8461 -1.7254 -1.7254 -1.6692 -1.6692 -1.6388 -1.6388 -1.5394 -1.5394 -1.0330 -1.0330 -0.8791 -0.8791 -0.8326 -0.8326 -0.2512 -0.2512 -0.0607 -0.0607 2.7242 2.7242 3.1052 3.1052 6.4174 6.4174 6.7242 6.7242 8.6519 8.6519 9.2214 9.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1516 0.4332 ( 6726 PWs) bands (ev): -23.6077 -23.6077 -21.8020 -21.8020 -21.7721 -21.7721 -21.7052 -21.7052 -20.9587 -20.9587 -20.8946 -20.8946 -19.1221 -19.1221 -14.3883 -14.3883 -9.0039 -9.0039 -7.4666 -7.4666 -5.5727 -5.5727 -5.4579 -5.4579 -5.4018 -5.4018 -5.1512 -5.1512 -4.8560 -4.8560 -4.7920 -4.7920 -3.3065 -3.3065 -3.2743 -3.2743 -3.1317 -3.1317 -2.7045 -2.7045 -2.6088 -2.6088 -1.9058 -1.9058 -1.8077 -1.8077 -1.7831 -1.7831 -1.6516 -1.6516 -1.6062 -1.6062 -1.5650 -1.5650 -1.0524 -1.0524 -0.8570 -0.8570 -0.8226 -0.8226 -0.2408 -0.2408 -0.0472 -0.0472 2.7132 2.7132 3.0949 3.0949 6.3718 6.3718 6.8167 6.8167 8.5986 8.5986 9.9566 9.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1516-0.4430 ( 6724 PWs) bands (ev): -23.6077 -23.6077 -21.8022 -21.8022 -21.7721 -21.7721 -21.7052 -21.7052 -20.9586 -20.9586 -20.8945 -20.8945 -19.1222 -19.1222 -14.3883 -14.3883 -9.0011 -9.0011 -7.4687 -7.4687 -5.5953 -5.5953 -5.4688 -5.4688 -5.4021 -5.4021 -5.1259 -5.1259 -4.8441 -4.8441 -4.8048 -4.8048 -3.2998 -3.2998 -3.2634 -3.2634 -3.1123 -3.1123 -2.7029 -2.7029 -2.6144 -2.6144 -1.9007 -1.9007 -1.8254 -1.8254 -1.7955 -1.7955 -1.6537 -1.6537 -1.6086 -1.6086 -1.5582 -1.5582 -1.0351 -1.0351 -0.8661 -0.8661 -0.8209 -0.8209 -0.2530 -0.2530 -0.0591 -0.0591 2.7348 2.7348 3.0878 3.0878 6.3902 6.3902 6.7813 6.7813 8.6242 8.6242 9.8594 9.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1516-0.2239 ( 6736 PWs) bands (ev): -23.6161 -23.6161 -21.8049 -21.8049 -21.7757 -21.7757 -21.6882 -21.6882 -20.9570 -20.9570 -20.8927 -20.8927 -19.1229 -19.1229 -14.3881 -14.3881 -9.0310 -9.0310 -7.4653 -7.4653 -5.5419 -5.5419 -5.4436 -5.4436 -5.3826 -5.3826 -5.1804 -5.1804 -4.8760 -4.8760 -4.8421 -4.8421 -3.2800 -3.2800 -3.1977 -3.1977 -3.1266 -3.1266 -2.6657 -2.6657 -2.6044 -2.6044 -1.9069 -1.9069 -1.8750 -1.8750 -1.7490 -1.7490 -1.6747 -1.6747 -1.6199 -1.6199 -1.5402 -1.5402 -0.9977 -0.9977 -0.9006 -0.9006 -0.8298 -0.8298 -0.2751 -0.2751 -0.0770 -0.0770 2.7602 2.7602 3.0940 3.0940 6.4429 6.4429 6.6627 6.6627 8.6856 8.6856 9.2581 9.2581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0623-0.0073 ( 6732 PWs) bands (ev): -23.6193 -23.6193 -21.8060 -21.8060 -21.7839 -21.7839 -21.6768 -21.6768 -20.9520 -20.9520 -20.8935 -20.8935 -19.1238 -19.1238 -14.3915 -14.3915 -9.0318 -9.0318 -7.4480 -7.4480 -5.5502 -5.5502 -5.4381 -5.4381 -5.3417 -5.3417 -5.3075 -5.3075 -4.8856 -4.8856 -4.7485 -4.7485 -3.3021 -3.3021 -3.2032 -3.2032 -3.1723 -3.1723 -2.6500 -2.6500 -2.6121 -2.6121 -1.8717 -1.8717 -1.8335 -1.8335 -1.7510 -1.7510 -1.7071 -1.7071 -1.6643 -1.6643 -1.4499 -1.4499 -0.9936 -0.9936 -0.9267 -0.9267 -0.8373 -0.8373 -0.2115 -0.2115 -0.0458 -0.0458 2.7751 2.7751 3.0048 3.0048 6.1286 6.1286 6.8248 6.8248 8.7348 8.7348 9.1307 9.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0623 0.2117 ( 6737 PWs) bands (ev): -23.6141 -23.6141 -21.8043 -21.8043 -21.7816 -21.7816 -21.6875 -21.6875 -20.9528 -20.9528 -20.8947 -20.8947 -19.1231 -19.1231 -14.3922 -14.3922 -9.0190 -9.0190 -7.4362 -7.4362 -5.5838 -5.5838 -5.4323 -5.4323 -5.3815 -5.3815 -5.2405 -5.2405 -4.9307 -4.9307 -4.7423 -4.7423 -3.2488 -3.2488 -3.2125 -3.2125 -3.1311 -3.1311 -2.6823 -2.6823 -2.6129 -2.6129 -1.9256 -1.9256 -1.8124 -1.8124 -1.7580 -1.7580 -1.7165 -1.7165 -1.6447 -1.6447 -1.5398 -1.5398 -1.0049 -1.0049 -0.8832 -0.8832 -0.8271 -0.8271 -0.1973 -0.1973 -0.0308 -0.0308 2.7633 2.7633 2.9949 2.9949 6.3738 6.3738 6.6886 6.6886 8.6015 8.6015 9.4298 9.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0623 0.4308 ( 6729 PWs) bands (ev): -23.6056 -23.6056 -21.8023 -21.8023 -21.7780 -21.7780 -21.7045 -21.7045 -20.9538 -20.9538 -20.8964 -20.8964 -19.1223 -19.1223 -14.3924 -14.3924 -8.9960 -8.9960 -7.4346 -7.4346 -5.5814 -5.5814 -5.4556 -5.4556 -5.4000 -5.4000 -5.1679 -5.1679 -4.9327 -4.9327 -4.8211 -4.8211 -3.2322 -3.2322 -3.1752 -3.1752 -3.0977 -3.0977 -2.6713 -2.6713 -2.6079 -2.6079 -1.9593 -1.9593 -1.8463 -1.8463 -1.8041 -1.8041 -1.7420 -1.7420 -1.6279 -1.6279 -1.5843 -1.5843 -1.0293 -1.0293 -0.8422 -0.8422 -0.8172 -0.8172 -0.1721 -0.1721 -0.0079 -0.0079 2.7466 2.7466 2.9806 2.9806 6.4378 6.4378 6.7323 6.7323 8.5346 8.5346 9.9888 9.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0623-0.4454 ( 6726 PWs) bands (ev): -23.6055 -23.6055 -21.8025 -21.8025 -21.7782 -21.7782 -21.7045 -21.7045 -20.9536 -20.9536 -20.8961 -20.8961 -19.1225 -19.1225 -14.3919 -14.3919 -8.9947 -8.9947 -7.4456 -7.4456 -5.5594 -5.5594 -5.4593 -5.4593 -5.4001 -5.4001 -5.1372 -5.1372 -4.9270 -4.9270 -4.8687 -4.8687 -3.2674 -3.2674 -3.1945 -3.1945 -3.0590 -3.0590 -2.6572 -2.6572 -2.6039 -2.6039 -1.9295 -1.9295 -1.8676 -1.8676 -1.8114 -1.8114 -1.7323 -1.7323 -1.6245 -1.6245 -1.5765 -1.5765 -1.0392 -1.0392 -0.8516 -0.8516 -0.8179 -0.8179 -0.1701 -0.1701 -0.0089 -0.0089 2.7471 2.7471 2.9777 2.9777 6.2498 6.2498 6.8826 6.8826 8.6215 8.6215 9.8439 9.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0623-0.2264 ( 6709 PWs) bands (ev): -23.6140 -23.6140 -21.8047 -21.8047 -21.7819 -21.7819 -21.6873 -21.6873 -20.9525 -20.9525 -20.8943 -20.8943 -19.1234 -19.1234 -14.3913 -14.3913 -9.0169 -9.0169 -7.4537 -7.4537 -5.5382 -5.5382 -5.4423 -5.4423 -5.3943 -5.3943 -5.2149 -5.2149 -4.9017 -4.9017 -4.8057 -4.8057 -3.2712 -3.2712 -3.2424 -3.2424 -3.1227 -3.1227 -2.6490 -2.6490 -2.6054 -2.6054 -1.8905 -1.8905 -1.8444 -1.8444 -1.7250 -1.7250 -1.7082 -1.7082 -1.6429 -1.6429 -1.5463 -1.5463 -1.0110 -1.0110 -0.9050 -0.9050 -0.8313 -0.8313 -0.1946 -0.1946 -0.0322 -0.0322 2.7628 2.7628 2.9961 2.9961 6.0903 6.0903 6.9071 6.9071 8.7348 8.7348 9.4224 9.4224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2762-0.0098 ( 6719 PWs) bands (ev): -23.6152 -23.6152 -21.8087 -21.8087 -21.7916 -21.7916 -21.6752 -21.6752 -20.9465 -20.9465 -20.8957 -20.8957 -19.1236 -19.1236 -14.3971 -14.3971 -9.0106 -9.0106 -7.4036 -7.4036 -5.6736 -5.6736 -5.4552 -5.4552 -5.3420 -5.3420 -5.2861 -5.2861 -4.8863 -4.8863 -4.6572 -4.6572 -3.2894 -3.2894 -3.2383 -3.2383 -3.1957 -3.1957 -2.6651 -2.6651 -2.6299 -2.6299 -1.8529 -1.8529 -1.8258 -1.8258 -1.7814 -1.7814 -1.7125 -1.7125 -1.6418 -1.6418 -1.4461 -1.4461 -1.0109 -1.0109 -0.9200 -0.9200 -0.8296 -0.8296 -0.1492 -0.1492 0.0492 0.0492 2.7227 2.7227 2.8682 2.8682 5.8678 5.8678 7.0504 7.0504 8.7984 8.7984 9.3190 9.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2762 0.2093 ( 6733 PWs) bands (ev): -23.6101 -23.6101 -21.8072 -21.8072 -21.7893 -21.7893 -21.6858 -21.6858 -20.9470 -20.9470 -20.8970 -20.8970 -19.1230 -19.1230 -14.3981 -14.3981 -8.9974 -8.9974 -7.3924 -7.3924 -5.6632 -5.6632 -5.4377 -5.4377 -5.3719 -5.3719 -5.2608 -5.2608 -4.9462 -4.9462 -4.7155 -4.7155 -3.1944 -3.1944 -3.1759 -3.1759 -3.1545 -3.1545 -2.6616 -2.6616 -2.6243 -2.6243 -1.9129 -1.9129 -1.8657 -1.8657 -1.7846 -1.7846 -1.7547 -1.7547 -1.6360 -1.6360 -1.5515 -1.5515 -1.0058 -1.0058 -0.8805 -0.8805 -0.8208 -0.8208 -0.1179 -0.1179 0.0388 0.0388 2.7519 2.7519 2.8392 2.8392 6.1016 6.1016 6.9225 6.9225 8.6284 8.6284 9.6632 9.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2762 0.4283 ( 6718 PWs) bands (ev): -23.6017 -23.6017 -21.8052 -21.8052 -21.7856 -21.7856 -21.7028 -21.7028 -20.9477 -20.9477 -20.8987 -20.8987 -19.1222 -19.1222 -14.3989 -14.3989 -8.9767 -8.9767 -7.3904 -7.3904 -5.5777 -5.5777 -5.4388 -5.4388 -5.3793 -5.3793 -5.2244 -5.2244 -5.0081 -5.0081 -4.8870 -4.8870 -3.1251 -3.1251 -3.1023 -3.1023 -3.0380 -3.0380 -2.6052 -2.6052 -2.6026 -2.6026 -2.0202 -2.0202 -1.9231 -1.9231 -1.8852 -1.8852 -1.7959 -1.7959 -1.6491 -1.6491 -1.5990 -1.5990 -1.0212 -1.0212 -0.8321 -0.8321 -0.8094 -0.8094 -0.0800 -0.0800 0.0480 0.0480 2.7564 2.7564 2.8257 2.8257 6.3765 6.3765 6.7845 6.7845 8.4875 8.4875 9.9877 9.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2762-0.4478 ( 6715 PWs) bands (ev): -23.6016 -23.6016 -21.8054 -21.8054 -21.7859 -21.7859 -21.7027 -21.7027 -20.9476 -20.9476 -20.8985 -20.8985 -19.1224 -19.1224 -14.3984 -14.3984 -8.9770 -8.9770 -7.4011 -7.4011 -5.4998 -5.4998 -5.4544 -5.4544 -5.3992 -5.3992 -5.2249 -5.2249 -4.9852 -4.9852 -4.9378 -4.9378 -3.1840 -3.1840 -3.0991 -3.0991 -3.0286 -3.0286 -2.6010 -2.6010 -2.5816 -2.5816 -2.0157 -2.0157 -1.9182 -1.9182 -1.8678 -1.8678 -1.8005 -1.8005 -1.6376 -1.6376 -1.5932 -1.5932 -1.0367 -1.0367 -0.8351 -0.8351 -0.8120 -0.8120 -0.0848 -0.0848 0.0632 0.0632 2.7309 2.7309 2.8400 2.8400 6.2118 6.2118 6.9217 6.9217 8.5547 8.5547 10.0496 10.0496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2762-0.2288 ( 6685 PWs) bands (ev): -23.6100 -23.6100 -21.8074 -21.8074 -21.7896 -21.7896 -21.6857 -21.6857 -20.9468 -20.9468 -20.8966 -20.8966 -19.1233 -19.1233 -14.3972 -14.3972 -8.9980 -8.9980 -7.4092 -7.4092 -5.5917 -5.5917 -5.4635 -5.4635 -5.3439 -5.3439 -5.2843 -5.2843 -4.9108 -4.9108 -4.7759 -4.7759 -3.2771 -3.2771 -3.1750 -3.1750 -3.1529 -3.1529 -2.6266 -2.6266 -2.6156 -2.6156 -1.9090 -1.9090 -1.8563 -1.8563 -1.7867 -1.7867 -1.7000 -1.7000 -1.6309 -1.6309 -1.5585 -1.5585 -1.0300 -1.0300 -0.8866 -0.8866 -0.8249 -0.8249 -0.1269 -0.1269 0.0642 0.0642 2.7091 2.7091 2.8677 2.8677 5.9268 5.9268 7.0576 7.0576 8.7333 8.7333 9.6081 9.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5793 0.0000 ( 6712 PWs) bands (ev): -23.6148 -23.6148 -21.8094 -21.8094 -21.7919 -21.7919 -21.6751 -21.6751 -20.9470 -20.9470 -20.8954 -20.8954 -19.1231 -19.1231 -14.3970 -14.3970 -9.0179 -9.0179 -7.3893 -7.3893 -5.6788 -5.6788 -5.4540 -5.4540 -5.3353 -5.3353 -5.2639 -5.2639 -4.8806 -4.8806 -4.7078 -4.7078 -3.2932 -3.2932 -3.2231 -3.2231 -3.1524 -3.1524 -2.6679 -2.6679 -2.6210 -2.6210 -1.8632 -1.8632 -1.8283 -1.8283 -1.8124 -1.8124 -1.6939 -1.6939 -1.6746 -1.6746 -1.4553 -1.4553 -1.0276 -1.0276 -0.9002 -0.9002 -0.8289 -0.8289 -0.1295 -0.1295 0.0280 0.0280 2.6904 2.6904 2.8705 2.8705 5.8992 5.8992 7.1153 7.1153 8.8262 8.8262 9.2605 9.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5793 0.2190 ( 6718 PWs) bands (ev): -23.6097 -23.6097 -21.8079 -21.8079 -21.7896 -21.7896 -21.6855 -21.6855 -20.9477 -20.9477 -20.8964 -20.8964 -19.1227 -19.1227 -14.3977 -14.3977 -9.0006 -9.0006 -7.3925 -7.3925 -5.6343 -5.6343 -5.4431 -5.4431 -5.3384 -5.3384 -5.2815 -5.2815 -4.9299 -4.9299 -4.7573 -4.7573 -3.2502 -3.2502 -3.1830 -3.1830 -3.1118 -3.1118 -2.6723 -2.6723 -2.5961 -2.5961 -1.9310 -1.9310 -1.8426 -1.8426 -1.8029 -1.8029 -1.7245 -1.7245 -1.6516 -1.6516 -1.5465 -1.5465 -1.0265 -1.0265 -0.8728 -0.8728 -0.8229 -0.8229 -0.1076 -0.1076 0.0225 0.0225 2.7100 2.7100 2.8565 2.8565 6.0317 6.0317 7.0434 7.0434 8.6998 8.6998 9.5622 9.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5793 0.4381 ( 6726 PWs) bands (ev): -23.6014 -23.6014 -21.8057 -21.8057 -21.7857 -21.7857 -21.7024 -21.7024 -20.9488 -20.9488 -20.8983 -20.8983 -19.1221 -19.1221 -14.3988 -14.3988 -8.9726 -8.9726 -7.3970 -7.3970 -5.5383 -5.5383 -5.4358 -5.4358 -5.3898 -5.3898 -5.2637 -5.2637 -4.9740 -4.9740 -4.8855 -4.8855 -3.1812 -3.1812 -3.1203 -3.1203 -3.0315 -3.0315 -2.6343 -2.6343 -2.5782 -2.5782 -2.0055 -2.0055 -1.8999 -1.8999 -1.8747 -1.8747 -1.7853 -1.7853 -1.6459 -1.6459 -1.5924 -1.5924 -1.0259 -1.0259 -0.8351 -0.8351 -0.8127 -0.8127 -0.0753 -0.0753 0.0151 0.0151 2.7414 2.7414 2.8366 2.8366 6.3184 6.3184 6.8573 6.8573 8.5191 8.5191 10.0486 10.0486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5793-0.4381 ( 6726 PWs) bands (ev): -23.6014 -23.6014 -21.8057 -21.8057 -21.7857 -21.7857 -21.7024 -21.7024 -20.9488 -20.9488 -20.8983 -20.8983 -19.1221 -19.1221 -14.3988 -14.3988 -8.9726 -8.9726 -7.3970 -7.3970 -5.5383 -5.5383 -5.4358 -5.4358 -5.3898 -5.3898 -5.2637 -5.2637 -4.9740 -4.9740 -4.8855 -4.8855 -3.1812 -3.1812 -3.1203 -3.1203 -3.0315 -3.0315 -2.6343 -2.6343 -2.5782 -2.5782 -2.0055 -2.0055 -1.8999 -1.8999 -1.8747 -1.8747 -1.7853 -1.7853 -1.6459 -1.6459 -1.5924 -1.5924 -1.0259 -1.0259 -0.8351 -0.8351 -0.8127 -0.8127 -0.0753 -0.0753 0.0151 0.0151 2.7414 2.7414 2.8366 2.8366 6.3184 6.3184 6.8573 6.8573 8.5191 8.5191 10.0486 10.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5793-0.2190 ( 6718 PWs) bands (ev): -23.6097 -23.6097 -21.8079 -21.8079 -21.7896 -21.7896 -21.6855 -21.6855 -20.9477 -20.9477 -20.8964 -20.8964 -19.1227 -19.1227 -14.3977 -14.3977 -9.0006 -9.0006 -7.3925 -7.3925 -5.6343 -5.6343 -5.4431 -5.4431 -5.3384 -5.3384 -5.2815 -5.2815 -4.9299 -4.9299 -4.7573 -4.7573 -3.2502 -3.2502 -3.1830 -3.1830 -3.1118 -3.1118 -2.6723 -2.6723 -2.5961 -2.5961 -1.9310 -1.9310 -1.8426 -1.8426 -1.8029 -1.8029 -1.7245 -1.7245 -1.6516 -1.6516 -1.5465 -1.5465 -1.0265 -1.0265 -0.8728 -0.8728 -0.8229 -0.8229 -0.1076 -0.1076 0.0225 0.0225 2.7100 2.7100 2.8565 2.8565 6.0317 6.0317 7.0434 7.0434 8.6998 8.6998 9.5622 9.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3654-0.0024 ( 6742 PWs) bands (ev): -23.6185 -23.6185 -21.8072 -21.8072 -21.7842 -21.7842 -21.6766 -21.6766 -20.9528 -20.9528 -20.8929 -20.8929 -19.1229 -19.1229 -14.3913 -14.3913 -9.0434 -9.0434 -7.4261 -7.4261 -5.5600 -5.5600 -5.4382 -5.4382 -5.3320 -5.3320 -5.2519 -5.2519 -4.8798 -4.8798 -4.8389 -4.8389 -3.2898 -3.2898 -3.1904 -3.1904 -3.1084 -3.1084 -2.6342 -2.6342 -2.6144 -2.6144 -1.9235 -1.9235 -1.8617 -1.8617 -1.7343 -1.7343 -1.7152 -1.7152 -1.6939 -1.6939 -1.4623 -1.4623 -1.0275 -1.0275 -0.8869 -0.8869 -0.8341 -0.8341 -0.2008 -0.2008 -0.0638 -0.0638 2.7409 2.7409 2.9889 2.9889 6.1802 6.1802 6.9412 6.9412 8.7701 8.7701 9.0210 9.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3654 0.2166 ( 6735 PWs) bands (ev): -23.6134 -23.6134 -21.8056 -21.8056 -21.7819 -21.7819 -21.6870 -21.6870 -20.9539 -20.9539 -20.8939 -20.8939 -19.1226 -19.1226 -14.3915 -14.3915 -9.0243 -9.0243 -7.4359 -7.4359 -5.5303 -5.5303 -5.4226 -5.4226 -5.3226 -5.3226 -5.2967 -5.2967 -4.9064 -4.9064 -4.8198 -4.8198 -3.2670 -3.2670 -3.2312 -3.2312 -3.1193 -3.1193 -2.6721 -2.6721 -2.6037 -2.6037 -1.8981 -1.8981 -1.8479 -1.8479 -1.7263 -1.7263 -1.7006 -1.7006 -1.6648 -1.6648 -1.5445 -1.5445 -1.0419 -1.0419 -0.8750 -0.8750 -0.8280 -0.8280 -0.1771 -0.1771 -0.0539 -0.0539 2.7221 2.7221 2.9928 2.9928 6.1728 6.1728 6.9733 6.9733 8.7191 8.7191 9.3523 9.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3654 0.4356 ( 6739 PWs) bands (ev): -23.6051 -23.6051 -21.8031 -21.8031 -21.7779 -21.7779 -21.7039 -21.7039 -20.9556 -20.9556 -20.8958 -20.8958 -19.1220 -19.1220 -14.3923 -14.3923 -8.9895 -8.9895 -7.4442 -7.4442 -5.5548 -5.5548 -5.4379 -5.4379 -5.3837 -5.3837 -5.2257 -5.2257 -4.8933 -4.8933 -4.8192 -4.8192 -3.2795 -3.2795 -3.2379 -3.2379 -3.0787 -3.0787 -2.6988 -2.6988 -2.5995 -2.5995 -1.9012 -1.9012 -1.8325 -1.8325 -1.8028 -1.8028 -1.7261 -1.7261 -1.6234 -1.6234 -1.5694 -1.5694 -1.0424 -1.0424 -0.8507 -0.8507 -0.8203 -0.8203 -0.1715 -0.1715 -0.0496 -0.0496 2.7338 2.7338 2.9854 2.9854 6.3231 6.3231 6.8691 6.8691 8.5900 8.5900 10.1547 10.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3654-0.4405 ( 6727 PWs) bands (ev): -23.6051 -23.6051 -21.8031 -21.8031 -21.7778 -21.7778 -21.7039 -21.7039 -20.9556 -20.9556 -20.8958 -20.8958 -19.1219 -19.1219 -14.3926 -14.3926 -8.9874 -8.9874 -7.4396 -7.4396 -5.5806 -5.5806 -5.4611 -5.4611 -5.4014 -5.4014 -5.1998 -5.1998 -4.8792 -4.8792 -4.8029 -4.8029 -3.2671 -3.2671 -3.1949 -3.1949 -3.0997 -3.0997 -2.6964 -2.6964 -2.6046 -2.6046 -1.9364 -1.9364 -1.8447 -1.8447 -1.7886 -1.7886 -1.7204 -1.7204 -1.6317 -1.6317 -1.5729 -1.5729 -1.0181 -1.0181 -0.8500 -0.8500 -0.8228 -0.8228 -0.1947 -0.1947 -0.0525 -0.0525 2.7609 2.7609 2.9756 2.9756 6.4892 6.4892 6.7057 6.7057 8.5595 8.5595 10.1893 10.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3654-0.2215 ( 6741 PWs) bands (ev): -23.6135 -23.6135 -21.8056 -21.8056 -21.7818 -21.7818 -21.6871 -21.6871 -20.9539 -20.9539 -20.8940 -20.8940 -19.1225 -19.1225 -14.3920 -14.3920 -9.0211 -9.0211 -7.4281 -7.4281 -5.6040 -5.6040 -5.4349 -5.4349 -5.3627 -5.3627 -5.2216 -5.2216 -4.9058 -4.9058 -4.7892 -4.7892 -3.2385 -3.2385 -3.1795 -3.1795 -3.1306 -3.1306 -2.6909 -2.6909 -2.5989 -2.5989 -1.9338 -1.9338 -1.8514 -1.8514 -1.7543 -1.7543 -1.6987 -1.6987 -1.6652 -1.6652 -1.5429 -1.5429 -1.0085 -1.0085 -0.8696 -0.8696 -0.8314 -0.8314 -0.2115 -0.2115 -0.0615 -0.0615 2.7685 2.7685 2.9738 2.9738 6.3316 6.3316 6.8189 6.8189 8.6630 8.6630 9.3677 9.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.7483 ev ! total energy = -374.99116266 Ry Harris-Foulkes estimate = -374.99116266 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.37890443 Ry hartree contribution = 155.87578354 Ry xc contribution = -85.04857112 Ry ewald contribution = -195.43947065 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsS2NF6.save init_run : 4.45s CPU 4.60s WALL ( 1 calls) electrons : 147.52s CPU 149.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.90s CPU 3.99s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 127.28s CPU 128.82s WALL ( 10 calls) sum_band : 19.24s CPU 19.44s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.90s CPU 0.92s WALL ( 11 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.51s WALL ( 1323 calls) cegterg : 122.88s CPU 124.20s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.07s CPU 2.04s WALL ( 630 calls) addusdens : 0.73s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 83.10s CPU 84.15s WALL ( 2639 calls) s_psi : 4.39s CPU 4.47s WALL ( 2639 calls) g_psi : 0.24s CPU 0.19s WALL ( 1946 calls) cdiaghg : 24.50s CPU 24.68s WALL ( 2576 calls) cegterg:over : 4.86s CPU 4.80s WALL ( 1946 calls) cegterg:upda : 3.54s CPU 3.72s WALL ( 1946 calls) cegterg:last : 1.42s CPU 1.38s WALL ( 630 calls) cdiaghg:chol : 1.42s CPU 1.44s WALL ( 2576 calls) cdiaghg:inve : 0.84s CPU 0.94s WALL ( 2576 calls) cdiaghg:para : 1.57s CPU 1.66s WALL ( 5152 calls) Called by h_psi: h_psi:vloc : 72.48s CPU 73.55s WALL ( 2639 calls) h_psi:vnl : 10.28s CPU 10.28s WALL ( 2639 calls) add_vuspsi : 5.01s CPU 5.08s WALL ( 2639 calls) General routines calbec : 7.08s CPU 7.02s WALL ( 3269 calls) fft : 0.12s CPU 0.13s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 80.79s CPU 81.90s WALL ( 619156 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 27.25s CPU 27.35s WALL ( 619565 calls) PWSCF : 2m39.21s CPU 2m43.49s WALL This run was terminated on: 13: 8:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=