Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 49 13 2097 1565 230 Max 61 50 14 2100 1587 235 Sum 2165 1783 503 75551 56817 8421 bravais-lattice index = 14 lattice parameter (alat) = 9.1576 a.u. unit-cell volume = 766.8131 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.157612 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.031411 celldm(5)= -0.031411 celldm(6)= -0.031411 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.031411 0.999507 0.000000 ) a(3) = ( -0.031411 -0.032413 0.998981 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.031426 0.032462 ) b(2) = ( 0.000000 1.000494 0.032462 ) b(3) = ( 0.000000 0.000000 1.001020 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2002040), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4004081), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000987 0.0064925), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000987 0.2066965), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000987 0.4069006), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000987 -0.3939156), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000987 -0.1937115), wk = 0.0160000 k( 9) = ( 0.0000000 0.4001975 0.0129850), wk = 0.0160000 k( 10) = ( 0.0000000 0.4001975 0.2131890), wk = 0.0160000 k( 11) = ( 0.0000000 0.4001975 0.4133931), wk = 0.0160000 k( 12) = ( 0.0000000 0.4001975 -0.3874231), wk = 0.0160000 k( 13) = ( 0.0000000 0.4001975 -0.1872190), wk = 0.0160000 k( 14) = ( 0.2000000 0.0062853 0.0064925), wk = 0.0160000 k( 15) = ( 0.2000000 0.0062853 0.2066965), wk = 0.0160000 k( 16) = ( 0.2000000 0.0062853 0.4069006), wk = 0.0160000 k( 17) = ( 0.2000000 0.0062853 -0.3939156), wk = 0.0160000 k( 18) = ( 0.2000000 0.0062853 -0.1937115), wk = 0.0160000 k( 19) = ( 0.2000000 0.2063840 0.0129850), wk = 0.0160000 k( 20) = ( 0.2000000 0.2063840 0.2131890), wk = 0.0160000 k( 21) = ( 0.2000000 0.2063840 0.4133931), wk = 0.0160000 k( 22) = ( 0.2000000 0.2063840 -0.3874231), wk = 0.0160000 k( 23) = ( 0.2000000 0.2063840 -0.1872190), wk = 0.0160000 k( 24) = ( 0.2000000 0.4064827 0.0194775), wk = 0.0160000 k( 25) = ( 0.2000000 0.4064827 0.2196815), wk = 0.0160000 k( 26) = ( 0.2000000 0.4064827 0.4198856), wk = 0.0160000 k( 27) = ( 0.2000000 0.4064827 -0.3809306), wk = 0.0160000 k( 28) = ( 0.2000000 0.4064827 -0.1807266), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3939122 -0.0064925), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3939122 0.1937115), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3939122 0.3939156), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3939122 -0.4069006), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3939122 -0.2066965), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1938135 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1938135 0.2002040), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1938135 0.4004081), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1938135 -0.4004081), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1938135 -0.2002040), wk = 0.0160000 k( 39) = ( 0.4000000 0.0125705 0.0129850), wk = 0.0160000 k( 40) = ( 0.4000000 0.0125705 0.2131890), wk = 0.0160000 k( 41) = ( 0.4000000 0.0125705 0.4133931), wk = 0.0160000 k( 42) = ( 0.4000000 0.0125705 -0.3874231), wk = 0.0160000 k( 43) = ( 0.4000000 0.0125705 -0.1872190), wk = 0.0160000 k( 44) = ( 0.4000000 0.2126692 0.0194775), wk = 0.0160000 k( 45) = ( 0.4000000 0.2126692 0.2196815), wk = 0.0160000 k( 46) = ( 0.4000000 0.2126692 0.4198856), wk = 0.0160000 k( 47) = ( 0.4000000 0.2126692 -0.3809306), wk = 0.0160000 k( 48) = ( 0.4000000 0.2126692 -0.1807266), wk = 0.0160000 k( 49) = ( 0.4000000 0.4127680 0.0259700), wk = 0.0160000 k( 50) = ( 0.4000000 0.4127680 0.2261740), wk = 0.0160000 k( 51) = ( 0.4000000 0.4127680 0.4263781), wk = 0.0160000 k( 52) = ( 0.4000000 0.4127680 -0.3744381), wk = 0.0160000 k( 53) = ( 0.4000000 0.4127680 -0.1742341), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3876270 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3876270 0.2002040), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3876270 0.4004081), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3876270 -0.4004081), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3876270 -0.2002040), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1875282 0.0064925), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1875282 0.2066965), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1875282 0.4069006), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1875282 -0.3939156), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1875282 -0.1937115), 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: 75551 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 56817 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 414, 76) NL pseudopotentials 0.46 Mb ( 207, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2100) G-vector shells 0.01 Mb ( 1669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 414, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.34 Mb ( 146, 2, 76) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.98109, renormalised to 64.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 26.5 secs total energy = -490.44156735 Ry Harris-Foulkes estimate = -491.77932241 Ry estimated scf accuracy < 1.82891084 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 46.4 secs total energy = -490.64018391 Ry Harris-Foulkes estimate = -491.83079308 Ry estimated scf accuracy < 2.56207641 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 2.8 total cpu time spent up to now is 61.6 secs total energy = -491.12353213 Ry Harris-Foulkes estimate = -491.22683200 Ry estimated scf accuracy < 0.26748423 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.6 total cpu time spent up to now is 79.1 secs total energy = -491.24587690 Ry Harris-Foulkes estimate = -491.26230080 Ry estimated scf accuracy < 0.04205364 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 3.6 total cpu time spent up to now is 95.1 secs total energy = -491.24994201 Ry Harris-Foulkes estimate = -491.25162764 Ry estimated scf accuracy < 0.00384959 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 5.0 total cpu time spent up to now is 116.4 secs total energy = -491.25127151 Ry Harris-Foulkes estimate = -491.25153187 Ry estimated scf accuracy < 0.00063862 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 2.4 total cpu time spent up to now is 130.7 secs total energy = -491.25133122 Ry Harris-Foulkes estimate = -491.25134807 Ry estimated scf accuracy < 0.00004604 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 150.4 secs total energy = -491.25136759 Ry Harris-Foulkes estimate = -491.25137057 Ry estimated scf accuracy < 0.00001037 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 163.5 secs total energy = -491.25136719 Ry Harris-Foulkes estimate = -491.25136832 Ry estimated scf accuracy < 0.00000402 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 179.9 secs total energy = -491.25136770 Ry Harris-Foulkes estimate = -491.25136786 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.4 total cpu time spent up to now is 194.5 secs total energy = -491.25136776 Ry Harris-Foulkes estimate = -491.25136777 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-11, avg # of iterations = 4.0 total cpu time spent up to now is 212.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -46.2560 -46.2560 -46.2401 -46.2401 -46.2401 -46.2401 -21.9185 -21.9185 -19.5581 -19.5581 -19.5364 -19.5364 -19.3071 -19.3071 -18.3544 -18.3544 -18.2372 -18.2372 -18.2332 -18.2332 -18.1903 -18.1903 -18.1730 -18.1730 -18.1445 -18.1445 -16.3669 -16.3669 -16.2432 -16.2432 -16.2282 -16.2282 -14.3454 -14.3454 -6.4541 -6.4541 -4.2231 -4.2231 -4.2044 -4.2044 -4.0643 -4.0643 -1.8407 -1.8407 -1.8402 -1.8402 -0.7454 -0.7454 -0.7245 -0.7245 -0.6648 -0.6648 0.7889 0.7889 0.8895 0.8895 0.8995 0.8995 3.9974 3.9974 4.0423 4.0423 4.0948 4.0948 7.8298 7.8298 10.4661 10.4661 10.4880 10.4880 10.5531 10.5531 12.6045 12.6045 12.7504 12.7505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2002 ( 7082 PWs) bands (ev): -46.2546 -46.2546 -46.2414 -46.2414 -46.2401 -46.2401 -22.0214 -22.0213 -19.5416 -19.5406 -19.4292 -19.4280 -19.1492 -19.1475 -18.3562 -18.3503 -18.2531 -18.2518 -18.2333 -18.2324 -18.1869 -18.1868 -18.1713 -18.1639 -18.1464 -18.1453 -16.5014 -16.5009 -16.3121 -16.3095 -16.2383 -16.2376 -14.3421 -14.3421 -6.4322 -6.4322 -4.2404 -4.2399 -4.2112 -4.2107 -4.0792 -4.0791 -1.8150 -1.8150 -1.7193 -1.7193 -0.8283 -0.8266 -0.7143 -0.7141 -0.6564 -0.6549 0.7696 0.7699 0.8675 0.8675 0.8947 0.8949 3.9641 3.9651 4.0326 4.0331 4.0833 4.0838 8.2593 8.2594 10.4686 10.4717 10.5453 10.5462 10.5948 10.5973 12.3011 12.3016 12.6595 12.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4004 ( 7083 PWs) bands (ev): -46.2515 -46.2515 -46.2443 -46.2443 -46.2401 -46.2401 -22.1633 -22.1633 -19.5292 -19.5290 -19.3792 -19.3789 -18.7140 -18.7126 -18.3470 -18.3400 -18.2701 -18.2694 -18.2320 -18.2314 -18.1739 -18.1728 -18.1567 -18.1565 -18.1384 -18.1296 -16.9208 -16.9196 -16.3321 -16.3316 -16.2430 -16.2428 -14.3373 -14.3373 -6.3969 -6.3969 -4.2787 -4.2786 -4.2136 -4.2135 -4.0956 -4.0956 -1.7723 -1.7723 -1.4387 -1.4385 -1.0867 -1.0862 -0.6822 -0.6822 -0.6205 -0.6201 0.7180 0.7181 0.8452 0.8452 0.8933 0.8934 3.8929 3.8932 4.0376 4.0378 4.0843 4.0844 9.2724 9.2725 10.2373 10.2375 10.6714 10.6715 10.7049 10.7050 11.5851 11.5853 12.5209 12.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2001 0.0065 ( 7082 PWs) bands (ev): -46.2546 -46.2546 -46.2414 -46.2414 -46.2401 -46.2401 -22.0214 -22.0213 -19.5416 -19.5406 -19.4292 -19.4280 -19.1492 -19.1475 -18.3562 -18.3503 -18.2531 -18.2518 -18.2333 -18.2324 -18.1869 -18.1868 -18.1713 -18.1639 -18.1464 -18.1453 -16.5014 -16.5009 -16.3121 -16.3095 -16.2383 -16.2376 -14.3421 -14.3421 -6.4322 -6.4322 -4.2404 -4.2399 -4.2112 -4.2107 -4.0792 -4.0791 -1.8150 -1.8150 -1.7193 -1.7193 -0.8283 -0.8266 -0.7143 -0.7141 -0.6564 -0.6549 0.7696 0.7699 0.8675 0.8675 0.8947 0.8949 3.9641 3.9651 4.0326 4.0331 4.0833 4.0838 8.2593 8.2594 10.4686 10.4717 10.5453 10.5462 10.5948 10.5973 12.3011 12.3016 12.6594 12.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2001 0.2067 ( 7089 PWs) bands (ev): -46.2532 -46.2532 -46.2422 -46.2422 -46.2406 -46.2406 -22.1156 -22.1155 -19.4860 -19.4752 -19.3421 -19.3259 -19.0331 -19.0295 -18.3561 -18.3424 -18.2810 -18.2524 -18.2509 -18.2229 -18.1856 -18.1699 -18.1686 -18.1614 -18.1460 -18.1412 -16.5116 -16.5045 -16.4926 -16.4785 -16.2775 -16.2662 -14.3394 -14.3394 -6.4086 -6.4085 -4.2521 -4.2510 -4.2243 -4.2223 -4.0946 -4.0937 -1.7358 -1.7344 -1.6602 -1.6587 -0.8253 -0.8227 -0.7771 -0.7761 -0.6559 -0.6549 0.7643 0.7648 0.8403 0.8413 0.8837 0.8844 3.9594 3.9733 4.0225 4.0295 4.0638 4.0705 8.6434 8.6434 10.4796 10.4860 10.6131 10.6199 10.6354 10.6356 12.3547 12.3553 12.4184 12.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2001 0.4069 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2001-0.3939 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4939 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2001-0.1937 ( 7105 PWs) bands (ev): -46.2536 -46.2536 -46.2415 -46.2415 -46.2409 -46.2409 -22.1182 -22.1181 -19.4958 -19.4876 -19.2438 -19.2147 -19.1338 -19.1109 -18.3677 -18.3436 -18.2802 -18.2565 -18.2534 -18.2222 -18.1884 -18.1753 -18.1639 -18.1500 -18.1443 -18.1400 -16.5620 -16.5499 -16.4335 -16.4256 -16.2788 -16.2733 -14.3406 -14.3405 -6.4073 -6.4072 -4.2500 -4.2463 -4.2285 -4.2244 -4.0971 -4.0965 -1.7425 -1.7404 -1.6473 -1.6451 -0.8715 -0.8673 -0.7482 -0.7476 -0.6516 -0.6487 0.7522 0.7528 0.8621 0.8633 0.8835 0.8842 3.9439 3.9562 4.0211 4.0325 4.0902 4.0943 8.6160 8.6162 10.4752 10.4788 10.6142 10.6176 10.6621 10.6639 12.3724 12.3778 12.4045 12.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4002 0.0130 ( 7083 PWs) bands (ev): -46.2515 -46.2515 -46.2443 -46.2443 -46.2401 -46.2401 -22.1633 -22.1633 -19.5292 -19.5290 -19.3792 -19.3789 -18.7140 -18.7126 -18.3470 -18.3400 -18.2701 -18.2694 -18.2320 -18.2314 -18.1739 -18.1728 -18.1567 -18.1565 -18.1384 -18.1296 -16.9208 -16.9196 -16.3321 -16.3316 -16.2430 -16.2428 -14.3373 -14.3373 -6.3969 -6.3969 -4.2787 -4.2786 -4.2136 -4.2135 -4.0956 -4.0956 -1.7723 -1.7723 -1.4387 -1.4385 -1.0867 -1.0862 -0.6822 -0.6822 -0.6205 -0.6201 0.7180 0.7181 0.8452 0.8452 0.8933 0.8934 3.8929 3.8932 4.0376 4.0378 4.0843 4.0844 9.2724 9.2725 10.2373 10.2375 10.6714 10.6715 10.7049 10.7050 11.5851 11.5853 12.5209 12.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4002 0.2132 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4002 0.4134 ( 7109 PWs) bands (ev): -46.2475 -46.2475 -46.2455 -46.2455 -46.2428 -46.2428 -22.3740 -22.3739 -19.4438 -19.4381 -18.8545 -18.8149 -18.6354 -18.6308 -18.4144 -18.4092 -18.3156 -18.3115 -18.2507 -18.2098 -18.1938 -18.1905 -18.1349 -18.1298 -17.9393 -17.9254 -16.9926 -16.9749 -16.9118 -16.9026 -16.3021 -16.2957 -14.3359 -14.3359 -6.3226 -6.3225 -4.2979 -4.2972 -4.2641 -4.2623 -4.1326 -4.1313 -1.5320 -1.5308 -1.3083 -1.3061 -1.0761 -1.0739 -0.9193 -0.9175 -0.5821 -0.5810 0.7129 0.7133 0.8010 0.8018 0.8794 0.8797 3.9679 3.9915 4.0249 4.0357 4.0668 4.0793 10.1928 10.1984 10.6022 10.6119 10.7985 10.8234 10.8524 10.8557 11.4202 11.4203 11.9786 11.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4002-0.3874 ( 7091 PWs) bands (ev): -46.2483 -46.2483 -46.2438 -46.2438 -46.2436 -46.2436 -22.3747 -22.3746 -19.4444 -19.4401 -18.8131 -18.7812 -18.6607 -18.6459 -18.4473 -18.4002 -18.3245 -18.3089 -18.2477 -18.2108 -18.1963 -18.1897 -18.1336 -18.1297 -17.9567 -17.9249 -16.9778 -16.9617 -16.9218 -16.9029 -16.3013 -16.2978 -14.3363 -14.3362 -6.3220 -6.3220 -4.2977 -4.2947 -4.2664 -4.2631 -4.1327 -4.1321 -1.5388 -1.5366 -1.2690 -1.2609 -1.1402 -1.1310 -0.8978 -0.8947 -0.5814 -0.5804 0.7071 0.7077 0.8108 0.8115 0.8797 0.8800 3.9615 3.9954 4.0039 4.0389 4.0824 4.0893 10.1552 10.1604 10.6155 10.6265 10.7925 10.8165 10.8638 10.8705 11.4236 11.4242 12.0799 12.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4002-0.1872 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4939 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0063 0.0065 ( 7082 PWs) bands (ev): -46.2546 -46.2546 -46.2414 -46.2414 -46.2401 -46.2401 -22.0214 -22.0213 -19.5416 -19.5406 -19.4292 -19.4280 -19.1492 -19.1475 -18.3562 -18.3503 -18.2531 -18.2518 -18.2333 -18.2324 -18.1869 -18.1868 -18.1713 -18.1639 -18.1464 -18.1453 -16.5014 -16.5009 -16.3121 -16.3095 -16.2383 -16.2376 -14.3421 -14.3421 -6.4322 -6.4322 -4.2404 -4.2399 -4.2112 -4.2107 -4.0792 -4.0791 -1.8150 -1.8150 -1.7193 -1.7193 -0.8283 -0.8266 -0.7143 -0.7141 -0.6564 -0.6549 0.7696 0.7699 0.8675 0.8675 0.8947 0.8949 3.9641 3.9651 4.0326 4.0331 4.0833 4.0838 8.2593 8.2594 10.4686 10.4717 10.5453 10.5462 10.5948 10.5973 12.3011 12.3016 12.6595 12.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0063 0.2067 ( 7089 PWs) bands (ev): -46.2532 -46.2532 -46.2422 -46.2422 -46.2406 -46.2406 -22.1156 -22.1155 -19.4860 -19.4752 -19.3421 -19.3259 -19.0331 -19.0295 -18.3561 -18.3424 -18.2810 -18.2524 -18.2509 -18.2229 -18.1856 -18.1699 -18.1686 -18.1614 -18.1460 -18.1412 -16.5116 -16.5045 -16.4926 -16.4785 -16.2775 -16.2662 -14.3394 -14.3394 -6.4086 -6.4085 -4.2521 -4.2510 -4.2243 -4.2223 -4.0946 -4.0937 -1.7358 -1.7344 -1.6602 -1.6587 -0.8253 -0.8227 -0.7771 -0.7761 -0.6559 -0.6549 0.7643 0.7648 0.8403 0.8413 0.8837 0.8844 3.9594 3.9733 4.0225 4.0295 4.0638 4.0705 8.6434 8.6434 10.4796 10.4860 10.6131 10.6199 10.6354 10.6356 12.3547 12.3553 12.4185 12.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0063 0.4069 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0063-0.3939 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4938 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0063-0.1937 ( 7105 PWs) bands (ev): -46.2536 -46.2536 -46.2415 -46.2415 -46.2409 -46.2409 -22.1182 -22.1181 -19.4958 -19.4876 -19.2438 -19.2147 -19.1338 -19.1109 -18.3677 -18.3436 -18.2802 -18.2565 -18.2534 -18.2222 -18.1884 -18.1753 -18.1639 -18.1500 -18.1443 -18.1400 -16.5620 -16.5499 -16.4335 -16.4256 -16.2788 -16.2733 -14.3406 -14.3405 -6.4073 -6.4072 -4.2500 -4.2463 -4.2285 -4.2244 -4.0971 -4.0965 -1.7425 -1.7404 -1.6473 -1.6451 -0.8715 -0.8673 -0.7482 -0.7476 -0.6516 -0.6487 0.7522 0.7528 0.8621 0.8633 0.8835 0.8842 3.9439 3.9562 4.0211 4.0325 4.0902 4.0943 8.6160 8.6162 10.4752 10.4788 10.6142 10.6176 10.6621 10.6639 12.3724 12.3778 12.4045 12.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 0.0130 ( 7089 PWs) bands (ev): -46.2532 -46.2532 -46.2422 -46.2422 -46.2406 -46.2406 -22.1156 -22.1155 -19.4860 -19.4752 -19.3421 -19.3259 -19.0330 -19.0295 -18.3561 -18.3424 -18.2810 -18.2524 -18.2509 -18.2229 -18.1856 -18.1699 -18.1686 -18.1614 -18.1460 -18.1412 -16.5116 -16.5045 -16.4926 -16.4785 -16.2775 -16.2662 -14.3394 -14.3394 -6.4086 -6.4085 -4.2522 -4.2510 -4.2243 -4.2223 -4.0946 -4.0937 -1.7358 -1.7344 -1.6602 -1.6587 -0.8253 -0.8227 -0.7771 -0.7761 -0.6559 -0.6549 0.7643 0.7648 0.8403 0.8413 0.8837 0.8844 3.9594 3.9733 4.0225 4.0295 4.0638 4.0705 8.6434 8.6434 10.4796 10.4860 10.6131 10.6199 10.6354 10.6356 12.3547 12.3553 12.4185 12.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 0.2132 ( 7084 PWs) bands (ev): -46.2516 -46.2516 -46.2421 -46.2421 -46.2421 -46.2421 -22.2027 -22.2027 -19.3557 -19.3196 -19.3157 -19.3157 -18.9317 -18.9317 -18.3425 -18.3425 -18.3092 -18.2632 -18.2407 -18.2407 -18.1744 -18.1610 -18.1610 -18.1510 -18.1380 -18.1380 -16.5159 -16.5058 -16.5058 -16.4808 -16.4808 -16.4802 -14.3374 -14.3374 -6.3832 -6.3832 -4.2602 -4.2602 -4.2442 -4.2420 -4.1037 -4.1037 -1.6302 -1.6302 -1.6281 -1.6253 -0.8037 -0.8037 -0.7621 -0.7621 -0.7513 -0.7486 0.7676 0.7676 0.8359 0.8359 0.8449 0.8471 3.9820 3.9820 4.0324 4.0324 4.0439 4.0440 8.9904 8.9904 10.5354 10.5354 10.6592 10.6592 10.6785 10.6790 12.3849 12.3853 12.4027 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064 0.4134 ( 7089 PWs) bands (ev): -46.2488 -46.2488 -46.2448 -46.2448 -46.2422 -46.2421 -22.3306 -22.3306 -19.3271 -19.3062 -19.1503 -19.1255 -18.6827 -18.6580 -18.3903 -18.3381 -18.3069 -18.2929 -18.2577 -18.2299 -18.1747 -18.1596 -18.1503 -18.1369 -18.0534 -18.0350 -16.9545 -16.9320 -16.5200 -16.5053 -16.4910 -16.4854 -14.3363 -14.3362 -6.3401 -6.3401 -4.2906 -4.2900 -4.2585 -4.2568 -4.1266 -4.1257 -1.5809 -1.5796 -1.3773 -1.3761 -1.0393 -1.0360 -0.7336 -0.7297 -0.7159 -0.7138 0.7313 0.7314 0.8245 0.8253 0.8488 0.8501 3.9554 3.9774 4.0158 4.0273 4.0581 4.0682 9.8074 9.8093 10.4947 10.5039 10.7341 10.7512 10.7865 10.7893 11.6367 11.6377 12.3538 12.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064-0.3874 ( 7106 PWs) bands (ev): -46.2499 -46.2499 -46.2437 -46.2437 -46.2422 -46.2422 -22.3330 -22.3330 -19.3281 -19.3079 -19.1064 -19.0773 -18.7079 -18.6894 -18.4146 -18.3344 -18.3219 -18.2953 -18.2524 -18.2299 -18.1759 -18.1635 -18.1491 -18.1344 -18.0673 -18.0351 -16.9520 -16.9339 -16.5172 -16.5004 -16.4836 -16.4801 -14.3374 -14.3374 -6.3389 -6.3388 -4.2869 -4.2868 -4.2598 -4.2585 -4.1346 -4.1338 -1.5829 -1.5815 -1.3498 -1.3496 -1.0847 -1.0799 -0.7225 -0.7201 -0.7038 -0.6997 0.7199 0.7205 0.8426 0.8435 0.8560 0.8568 3.9426 3.9587 4.0128 4.0190 4.0750 4.0843 9.7555 9.7574 10.5207 10.5302 10.7281 10.7439 10.8037 10.8055 11.6466 11.6481 12.3261 12.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2064-0.1872 ( 7110 PWs) bands (ev): -46.2525 -46.2525 -46.2422 -46.2422 -46.2413 -46.2413 -22.2075 -22.2073 -19.3413 -19.3209 -19.2278 -19.2016 -19.0398 -19.0260 -18.3624 -18.3499 -18.3063 -18.2649 -18.2403 -18.2380 -18.1800 -18.1678 -18.1559 -18.1508 -18.1342 -18.1285 -16.5830 -16.5728 -16.5007 -16.4859 -16.4097 -16.4021 -14.3393 -14.3393 -6.3813 -6.3812 -4.2602 -4.2588 -4.2387 -4.2376 -4.1201 -4.1197 -1.6320 -1.6309 -1.6131 -1.6117 -0.8807 -0.8780 -0.7539 -0.7525 -0.6910 -0.6873 0.7466 0.7473 0.8475 0.8487 0.8762 0.8765 3.9516 3.9517 4.0188 4.0188 4.0812 4.0812 8.9494 8.9496 10.5006 10.5028 10.6854 10.6875 10.7101 10.7111 12.3547 12.3553 12.3614 12.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065 0.0195 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065 0.2197 ( 7089 PWs) bands (ev): -46.2488 -46.2488 -46.2448 -46.2448 -46.2422 -46.2421 -22.3306 -22.3306 -19.3271 -19.3062 -19.1503 -19.1255 -18.6827 -18.6580 -18.3903 -18.3381 -18.3069 -18.2929 -18.2577 -18.2299 -18.1747 -18.1596 -18.1503 -18.1369 -18.0534 -18.0350 -16.9545 -16.9320 -16.5200 -16.5053 -16.4910 -16.4854 -14.3363 -14.3362 -6.3401 -6.3401 -4.2906 -4.2900 -4.2585 -4.2568 -4.1266 -4.1257 -1.5809 -1.5796 -1.3773 -1.3761 -1.0393 -1.0360 -0.7336 -0.7297 -0.7159 -0.7138 0.7313 0.7314 0.8245 0.8253 0.8488 0.8501 3.9554 3.9774 4.0158 4.0273 4.0581 4.0682 9.8074 9.8093 10.4947 10.5039 10.7341 10.7512 10.7865 10.7893 11.6367 11.6377 12.3538 12.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065 0.4199 ( 7084 PWs) bands (ev): -46.2462 -46.2462 -46.2455 -46.2455 -46.2439 -46.2439 -22.4495 -22.4495 -19.2370 -19.2240 -18.8473 -18.8064 -18.6252 -18.6229 -18.4397 -18.3953 -18.3271 -18.3247 -18.2470 -18.2302 -18.1720 -18.1645 -18.1344 -18.1273 -17.8903 -17.8766 -17.0066 -16.9876 -16.9272 -16.9161 -16.5092 -16.5022 -14.3371 -14.3371 -6.2923 -6.2923 -4.3094 -4.3092 -4.2868 -4.2854 -4.1592 -4.1586 -1.4279 -1.4260 -1.2651 -1.2630 -1.0253 -1.0221 -0.9008 -0.8992 -0.6735 -0.6723 0.7263 0.7264 0.8098 0.8104 0.8522 0.8530 3.9616 3.9730 4.0123 4.0158 4.0522 4.0600 10.3262 10.3341 10.7757 10.7863 10.8268 10.8276 10.9077 10.9113 11.4682 11.4691 11.9894 11.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065-0.3809 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2849 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8213 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4065-0.1807 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3939-0.0065 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4939 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3939 0.1937 ( 7106 PWs) bands (ev): -46.2499 -46.2499 -46.2437 -46.2437 -46.2422 -46.2422 -22.3330 -22.3330 -19.3281 -19.3079 -19.1064 -19.0773 -18.7079 -18.6894 -18.4146 -18.3344 -18.3219 -18.2953 -18.2524 -18.2299 -18.1759 -18.1635 -18.1491 -18.1344 -18.0673 -18.0351 -16.9520 -16.9339 -16.5172 -16.5004 -16.4836 -16.4801 -14.3374 -14.3374 -6.3389 -6.3388 -4.2869 -4.2868 -4.2598 -4.2585 -4.1346 -4.1338 -1.5829 -1.5815 -1.3498 -1.3496 -1.0847 -1.0799 -0.7225 -0.7201 -0.7038 -0.6997 0.7199 0.7205 0.8426 0.8435 0.8560 0.8568 3.9426 3.9587 4.0128 4.0190 4.0750 4.0843 9.7555 9.7574 10.5207 10.5302 10.7281 10.7439 10.8037 10.8055 11.6466 11.6481 12.3261 12.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3939 0.3939 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2849 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8212 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3939-0.4069 ( 7101 PWs) bands (ev): -46.2477 -46.2477 -46.2455 -46.2455 -46.2424 -46.2424 -22.4517 -22.4515 -19.2080 -19.1987 -18.8517 -18.8141 -18.6370 -18.6320 -18.4183 -18.4109 -18.3342 -18.3189 -18.2522 -18.2270 -18.1758 -18.1606 -18.1333 -18.1287 -17.9071 -17.9012 -17.0089 -16.9892 -16.9257 -16.9193 -16.4947 -16.4883 -14.3380 -14.3379 -6.2919 -6.2917 -4.3110 -4.3099 -4.2789 -4.2770 -4.1785 -4.1767 -1.4100 -1.4098 -1.2701 -1.2677 -1.0440 -1.0436 -0.8948 -0.8930 -0.6521 -0.6517 0.7169 0.7175 0.8162 0.8171 0.8715 0.8715 3.9483 3.9670 4.0004 4.0069 4.0427 4.0547 10.3021 10.3088 10.8050 10.8089 10.8381 10.8412 10.8549 10.8594 11.4749 11.4754 11.9699 11.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3939-0.2067 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1938 0.0000 ( 7105 PWs) bands (ev): -46.2536 -46.2536 -46.2415 -46.2415 -46.2409 -46.2409 -22.1182 -22.1181 -19.4958 -19.4876 -19.2438 -19.2147 -19.1338 -19.1109 -18.3677 -18.3436 -18.2802 -18.2565 -18.2534 -18.2222 -18.1884 -18.1753 -18.1639 -18.1500 -18.1443 -18.1400 -16.5620 -16.5499 -16.4335 -16.4256 -16.2788 -16.2733 -14.3406 -14.3405 -6.4073 -6.4072 -4.2500 -4.2463 -4.2285 -4.2244 -4.0971 -4.0965 -1.7425 -1.7404 -1.6473 -1.6451 -0.8715 -0.8673 -0.7482 -0.7476 -0.6516 -0.6487 0.7521 0.7528 0.8621 0.8633 0.8835 0.8842 3.9439 3.9562 4.0211 4.0325 4.0902 4.0943 8.6160 8.6162 10.4752 10.4788 10.6142 10.6176 10.6621 10.6639 12.3724 12.3777 12.4045 12.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1938 0.2002 ( 7110 PWs) bands (ev): -46.2525 -46.2525 -46.2422 -46.2422 -46.2413 -46.2413 -22.2075 -22.2073 -19.3413 -19.3209 -19.2278 -19.2016 -19.0398 -19.0260 -18.3624 -18.3499 -18.3063 -18.2649 -18.2403 -18.2380 -18.1800 -18.1678 -18.1559 -18.1508 -18.1342 -18.1285 -16.5830 -16.5728 -16.5007 -16.4859 -16.4097 -16.4021 -14.3393 -14.3393 -6.3813 -6.3812 -4.2602 -4.2588 -4.2387 -4.2376 -4.1201 -4.1197 -1.6320 -1.6309 -1.6131 -1.6117 -0.8807 -0.8780 -0.7539 -0.7525 -0.6910 -0.6873 0.7466 0.7473 0.8475 0.8487 0.8762 0.8765 3.9516 3.9517 4.0188 4.0188 4.0812 4.0812 8.9494 8.9496 10.5006 10.5028 10.6854 10.6875 10.7101 10.7111 12.3547 12.3553 12.3614 12.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1938 0.4004 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1938-0.4004 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1938-0.2002 ( 7110 PWs) bands (ev): -46.2525 -46.2525 -46.2422 -46.2422 -46.2413 -46.2413 -22.2075 -22.2073 -19.3413 -19.3209 -19.2278 -19.2016 -19.0398 -19.0260 -18.3624 -18.3499 -18.3063 -18.2649 -18.2403 -18.2380 -18.1800 -18.1678 -18.1559 -18.1508 -18.1342 -18.1285 -16.5830 -16.5728 -16.5007 -16.4859 -16.4097 -16.4021 -14.3393 -14.3393 -6.3813 -6.3812 -4.2602 -4.2588 -4.2387 -4.2376 -4.1201 -4.1197 -1.6320 -1.6309 -1.6131 -1.6117 -0.8807 -0.8780 -0.7539 -0.7525 -0.6910 -0.6873 0.7466 0.7473 0.8475 0.8487 0.8762 0.8765 3.9516 3.9517 4.0188 4.0188 4.0812 4.0812 8.9494 8.9496 10.5006 10.5028 10.6854 10.6875 10.7101 10.7111 12.3547 12.3553 12.3614 12.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0126 0.0130 ( 7083 PWs) bands (ev): -46.2515 -46.2515 -46.2443 -46.2443 -46.2401 -46.2401 -22.1633 -22.1633 -19.5292 -19.5290 -19.3792 -19.3789 -18.7140 -18.7126 -18.3470 -18.3400 -18.2701 -18.2694 -18.2320 -18.2314 -18.1739 -18.1728 -18.1567 -18.1565 -18.1384 -18.1296 -16.9208 -16.9196 -16.3321 -16.3316 -16.2430 -16.2428 -14.3373 -14.3373 -6.3969 -6.3969 -4.2787 -4.2786 -4.2136 -4.2135 -4.0956 -4.0956 -1.7723 -1.7723 -1.4387 -1.4385 -1.0867 -1.0862 -0.6822 -0.6822 -0.6205 -0.6201 0.7180 0.7181 0.8452 0.8452 0.8933 0.8934 3.8929 3.8932 4.0376 4.0378 4.0843 4.0844 9.2724 9.2725 10.2373 10.2375 10.6714 10.6715 10.7049 10.7050 11.5851 11.5853 12.5209 12.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0126 0.2132 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0126 0.4134 ( 7109 PWs) bands (ev): -46.2475 -46.2475 -46.2455 -46.2455 -46.2428 -46.2428 -22.3740 -22.3739 -19.4438 -19.4381 -18.8545 -18.8149 -18.6354 -18.6308 -18.4144 -18.4092 -18.3156 -18.3115 -18.2507 -18.2098 -18.1938 -18.1905 -18.1349 -18.1298 -17.9393 -17.9254 -16.9926 -16.9749 -16.9118 -16.9026 -16.3021 -16.2957 -14.3359 -14.3359 -6.3226 -6.3225 -4.2979 -4.2972 -4.2641 -4.2623 -4.1326 -4.1313 -1.5320 -1.5308 -1.3083 -1.3061 -1.0761 -1.0739 -0.9193 -0.9175 -0.5821 -0.5810 0.7129 0.7133 0.8010 0.8018 0.8794 0.8797 3.9679 3.9915 4.0249 4.0357 4.0668 4.0793 10.1928 10.1984 10.6022 10.6119 10.7985 10.8234 10.8524 10.8557 11.4202 11.4203 11.9786 11.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0126-0.3874 ( 7091 PWs) bands (ev): -46.2483 -46.2483 -46.2438 -46.2438 -46.2436 -46.2436 -22.3747 -22.3746 -19.4444 -19.4401 -18.8131 -18.7812 -18.6607 -18.6459 -18.4473 -18.4002 -18.3245 -18.3089 -18.2477 -18.2108 -18.1963 -18.1897 -18.1336 -18.1297 -17.9567 -17.9249 -16.9778 -16.9617 -16.9218 -16.9029 -16.3013 -16.2978 -14.3363 -14.3362 -6.3220 -6.3220 -4.2977 -4.2947 -4.2664 -4.2631 -4.1327 -4.1321 -1.5388 -1.5366 -1.2690 -1.2609 -1.1402 -1.1310 -0.8978 -0.8947 -0.5814 -0.5804 0.7071 0.7077 0.8108 0.8115 0.8797 0.8800 3.9615 3.9954 4.0039 4.0389 4.0824 4.0893 10.1552 10.1604 10.6155 10.6265 10.7925 10.8165 10.8638 10.8705 11.4236 11.4242 12.0799 12.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0126-0.1872 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4939 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.0195 ( 7100 PWs) bands (ev): -46.2502 -46.2502 -46.2447 -46.2447 -46.2410 -46.2410 -22.2499 -22.2497 -19.4693 -19.4600 -19.2197 -19.2043 -18.7001 -18.6818 -18.3714 -18.3274 -18.3016 -18.2798 -18.2568 -18.2168 -18.1867 -18.1710 -18.1504 -18.1419 -18.0955 -18.0826 -16.9391 -16.9239 -16.5068 -16.4977 -16.2887 -16.2790 -14.3365 -14.3365 -6.3690 -6.3689 -4.2845 -4.2827 -4.2343 -4.2318 -4.1134 -4.1120 -1.6762 -1.6750 -1.4136 -1.4117 -1.0654 -1.0635 -0.7556 -0.7543 -0.6197 -0.6181 0.7226 0.7229 0.8244 0.8252 0.8816 0.8821 3.9280 3.9472 4.0214 4.0399 4.0679 4.0785 9.5543 9.5552 10.3470 10.3548 10.7103 10.7240 10.7487 10.7526 11.6108 11.6126 12.4205 12.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.2197 ( 7089 PWs) bands (ev): -46.2488 -46.2488 -46.2448 -46.2448 -46.2422 -46.2422 -22.3306 -22.3306 -19.3271 -19.3062 -19.1503 -19.1255 -18.6827 -18.6580 -18.3903 -18.3381 -18.3069 -18.2929 -18.2577 -18.2299 -18.1747 -18.1596 -18.1503 -18.1369 -18.0534 -18.0350 -16.9545 -16.9320 -16.5200 -16.5053 -16.4910 -16.4854 -14.3363 -14.3362 -6.3401 -6.3401 -4.2906 -4.2900 -4.2585 -4.2568 -4.1266 -4.1257 -1.5809 -1.5796 -1.3773 -1.3761 -1.0393 -1.0360 -0.7336 -0.7297 -0.7159 -0.7138 0.7313 0.7314 0.8245 0.8253 0.8488 0.8501 3.9554 3.9774 4.0158 4.0273 4.0581 4.0682 9.8074 9.8093 10.4947 10.5039 10.7341 10.7512 10.7865 10.7893 11.6367 11.6377 12.3538 12.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.4199 ( 7084 PWs) bands (ev): -46.2462 -46.2462 -46.2455 -46.2455 -46.2439 -46.2439 -22.4495 -22.4495 -19.2370 -19.2240 -18.8473 -18.8064 -18.6252 -18.6229 -18.4397 -18.3953 -18.3271 -18.3247 -18.2470 -18.2302 -18.1720 -18.1645 -18.1344 -18.1273 -17.8903 -17.8766 -17.0066 -16.9876 -16.9272 -16.9161 -16.5092 -16.5022 -14.3371 -14.3371 -6.2923 -6.2923 -4.3094 -4.3092 -4.2868 -4.2854 -4.1592 -4.1586 -1.4279 -1.4260 -1.2651 -1.2630 -1.0253 -1.0221 -0.9008 -0.8992 -0.6735 -0.6723 0.7263 0.7264 0.8098 0.8104 0.8522 0.8530 3.9616 3.9730 4.0123 4.0158 4.0522 4.0600 10.3262 10.3341 10.7757 10.7863 10.8268 10.8276 10.9077 10.9113 11.4682 11.4691 11.9894 11.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.3809 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2849 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8212 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.1807 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4128 0.0260 ( 7109 PWs) bands (ev): -46.2475 -46.2475 -46.2455 -46.2455 -46.2428 -46.2428 -22.3740 -22.3739 -19.4438 -19.4381 -18.8545 -18.8149 -18.6354 -18.6308 -18.4144 -18.4092 -18.3156 -18.3115 -18.2507 -18.2098 -18.1938 -18.1905 -18.1349 -18.1298 -17.9393 -17.9254 -16.9926 -16.9749 -16.9118 -16.9026 -16.3021 -16.2957 -14.3359 -14.3359 -6.3226 -6.3225 -4.2979 -4.2972 -4.2641 -4.2623 -4.1326 -4.1313 -1.5320 -1.5308 -1.3083 -1.3061 -1.0761 -1.0739 -0.9193 -0.9175 -0.5821 -0.5810 0.7129 0.7133 0.8010 0.8018 0.8794 0.8797 3.9679 3.9915 4.0249 4.0357 4.0668 4.0793 10.1928 10.1984 10.6022 10.6119 10.7985 10.8234 10.8524 10.8557 11.4202 11.4202 11.9786 11.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4128 0.2262 ( 7084 PWs) bands (ev): -46.2462 -46.2462 -46.2455 -46.2455 -46.2439 -46.2439 -22.4495 -22.4495 -19.2370 -19.2240 -18.8473 -18.8064 -18.6252 -18.6229 -18.4397 -18.3953 -18.3271 -18.3247 -18.2470 -18.2302 -18.1720 -18.1645 -18.1344 -18.1273 -17.8903 -17.8766 -17.0066 -16.9876 -16.9272 -16.9161 -16.5092 -16.5022 -14.3371 -14.3371 -6.2923 -6.2923 -4.3094 -4.3092 -4.2868 -4.2854 -4.1592 -4.1586 -1.4279 -1.4260 -1.2651 -1.2630 -1.0253 -1.0221 -0.9008 -0.8992 -0.6735 -0.6723 0.7263 0.7264 0.8098 0.8104 0.8522 0.8530 3.9616 3.9730 4.0123 4.0158 4.0522 4.0600 10.3262 10.3341 10.7757 10.7863 10.8268 10.8276 10.9077 10.9113 11.4682 11.4691 11.9894 11.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4128 0.4264 ( 7136 PWs) bands (ev): -46.2455 -46.2455 -46.2455 -46.2455 -46.2445 -46.2445 -22.5610 -22.5610 -18.8708 -18.8242 -18.8242 -18.7775 -18.6020 -18.6020 -18.4827 -18.3838 -18.3838 -18.3748 -18.2368 -18.2368 -18.1476 -18.1371 -18.1371 -18.1220 -17.7190 -17.7190 -17.0420 -17.0185 -17.0185 -17.0004 -16.8866 -16.8866 -14.3396 -14.3396 -6.2429 -6.2429 -4.3326 -4.3326 -4.3181 -4.3170 -4.2093 -4.2093 -1.2077 -1.2077 -1.1978 -1.1939 -0.9439 -0.9439 -0.8651 -0.8651 -0.8597 -0.8558 0.7332 0.7332 0.8281 0.8281 0.8385 0.8400 3.9321 3.9321 3.9758 3.9759 4.0243 4.0243 10.5999 10.5999 10.7872 10.7872 10.8129 10.8133 11.2492 11.2492 11.7538 11.7538 11.9547 11.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4128-0.3744 ( 7134 PWs) bands (ev): -46.2470 -46.2470 -46.2455 -46.2455 -46.2431 -46.2431 -22.5622 -22.5621 -18.8649 -18.8088 -18.7959 -18.7557 -18.6312 -18.6077 -18.4627 -18.4183 -18.3975 -18.3586 -18.2385 -18.2341 -18.1514 -18.1346 -18.1317 -18.1261 -17.7557 -17.7458 -17.0367 -17.0129 -16.9972 -16.9963 -16.8886 -16.8789 -14.3400 -14.3400 -6.2427 -6.2426 -4.3319 -4.3307 -4.3152 -4.3145 -4.2205 -4.2198 -1.2065 -1.2056 -1.1630 -1.1600 -1.0323 -1.0230 -0.8592 -0.8574 -0.8083 -0.8031 0.7242 0.7247 0.8353 0.8360 0.8513 0.8516 3.9246 3.9283 3.9699 3.9700 4.0168 4.0204 10.5856 10.5859 10.7925 10.7937 10.8188 10.8192 11.2020 11.2036 11.7188 11.7192 11.9457 11.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4128-0.1742 ( 7101 PWs) bands (ev): -46.2477 -46.2477 -46.2455 -46.2455 -46.2424 -46.2424 -22.4517 -22.4515 -19.2080 -19.1987 -18.8517 -18.8141 -18.6370 -18.6320 -18.4183 -18.4109 -18.3342 -18.3189 -18.2522 -18.2270 -18.1758 -18.1606 -18.1333 -18.1287 -17.9071 -17.9012 -17.0089 -16.9892 -16.9257 -16.9193 -16.4947 -16.4883 -14.3380 -14.3379 -6.2919 -6.2917 -4.3110 -4.3099 -4.2789 -4.2770 -4.1785 -4.1767 -1.4100 -1.4098 -1.2701 -1.2677 -1.0440 -1.0436 -0.8948 -0.8930 -0.6521 -0.6517 0.7169 0.7175 0.8162 0.8171 0.8715 0.8715 3.9483 3.9670 4.0004 4.0069 4.0427 4.0547 10.3020 10.3088 10.8050 10.8089 10.8381 10.8412 10.8549 10.8594 11.4749 11.4754 11.9699 11.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3876-0.0000 ( 7091 PWs) bands (ev): -46.2483 -46.2483 -46.2438 -46.2438 -46.2436 -46.2436 -22.3747 -22.3746 -19.4444 -19.4401 -18.8131 -18.7812 -18.6607 -18.6459 -18.4473 -18.4002 -18.3245 -18.3089 -18.2477 -18.2108 -18.1963 -18.1897 -18.1336 -18.1297 -17.9567 -17.9249 -16.9778 -16.9617 -16.9218 -16.9029 -16.3013 -16.2978 -14.3363 -14.3362 -6.3220 -6.3220 -4.2977 -4.2947 -4.2664 -4.2631 -4.1327 -4.1321 -1.5388 -1.5366 -1.2690 -1.2609 -1.1402 -1.1310 -0.8978 -0.8947 -0.5814 -0.5804 0.7071 0.7077 0.8108 0.8115 0.8797 0.8800 3.9615 3.9954 4.0039 4.0389 4.0824 4.0893 10.1552 10.1604 10.6155 10.6265 10.7925 10.8165 10.8638 10.8705 11.4236 11.4242 12.0799 12.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3876 0.2002 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2848 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8213 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3876 0.4004 ( 7134 PWs) bands (ev): -46.2470 -46.2470 -46.2455 -46.2455 -46.2431 -46.2431 -22.5622 -22.5621 -18.8649 -18.8088 -18.7959 -18.7557 -18.6312 -18.6077 -18.4627 -18.4183 -18.3975 -18.3586 -18.2385 -18.2341 -18.1514 -18.1346 -18.1317 -18.1261 -17.7557 -17.7458 -17.0367 -17.0129 -16.9972 -16.9963 -16.8886 -16.8789 -14.3400 -14.3400 -6.2427 -6.2426 -4.3319 -4.3307 -4.3152 -4.3145 -4.2205 -4.2198 -1.2065 -1.2056 -1.1630 -1.1600 -1.0323 -1.0230 -0.8592 -0.8574 -0.8083 -0.8031 0.7242 0.7247 0.8353 0.8360 0.8513 0.8516 3.9246 3.9283 3.9699 3.9700 4.0168 4.0204 10.5856 10.5859 10.7925 10.7937 10.8188 10.8192 11.2020 11.2036 11.7188 11.7192 11.9456 11.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3876-0.4004 ( 7134 PWs) bands (ev): -46.2470 -46.2470 -46.2455 -46.2455 -46.2431 -46.2431 -22.5622 -22.5621 -18.8649 -18.8088 -18.7959 -18.7557 -18.6312 -18.6077 -18.4627 -18.4183 -18.3975 -18.3586 -18.2385 -18.2341 -18.1514 -18.1346 -18.1317 -18.1261 -17.7557 -17.7458 -17.0367 -17.0129 -16.9972 -16.9963 -16.8886 -16.8789 -14.3400 -14.3400 -6.2427 -6.2426 -4.3319 -4.3307 -4.3152 -4.3145 -4.2205 -4.2198 -1.2065 -1.2056 -1.1630 -1.1600 -1.0323 -1.0230 -0.8592 -0.8574 -0.8083 -0.8031 0.7242 0.7247 0.8353 0.8360 0.8513 0.8516 3.9246 3.9283 3.9699 3.9700 4.0168 4.0204 10.5856 10.5859 10.7925 10.7937 10.8188 10.8192 11.2020 11.2036 11.7188 11.7192 11.9457 11.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3876-0.2002 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2848 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8213 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1875 0.0065 ( 7109 PWs) bands (ev): -46.2507 -46.2507 -46.2441 -46.2441 -46.2410 -46.2410 -22.2512 -22.2510 -19.4721 -19.4644 -19.1910 -19.1798 -18.7140 -18.6990 -18.3863 -18.3297 -18.3044 -18.2822 -18.2534 -18.2181 -18.1901 -18.1729 -18.1489 -18.1397 -18.1030 -18.0753 -16.9373 -16.9254 -16.4975 -16.4939 -16.2880 -16.2827 -14.3372 -14.3371 -6.3681 -6.3680 -4.2835 -4.2810 -4.2361 -4.2330 -4.1143 -4.1133 -1.6793 -1.6777 -1.3968 -1.3941 -1.0924 -1.0891 -0.7481 -0.7471 -0.6181 -0.6164 0.7164 0.7169 0.8360 0.8369 0.8822 0.8828 3.9224 3.9407 4.0202 4.0381 4.0823 4.0890 9.5211 9.5222 10.3683 10.3763 10.7091 10.7233 10.7537 10.7599 11.6126 11.6148 12.4349 12.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1875 0.2067 ( 7113 PWs) bands (ev): -46.2499 -46.2499 -46.2446 -46.2446 -46.2413 -46.2413 -22.3339 -22.3337 -19.2594 -19.2298 -19.1949 -19.1666 -18.7006 -18.6777 -18.3780 -18.3476 -18.3296 -18.2831 -18.2551 -18.2298 -18.1790 -18.1569 -18.1457 -18.1423 -18.0638 -18.0454 -16.9538 -16.9351 -16.5720 -16.5529 -16.4338 -16.4230 -14.3376 -14.3375 -6.3391 -6.3390 -4.2942 -4.2908 -4.2489 -4.2447 -4.1487 -4.1469 -1.5720 -1.5696 -1.3730 -1.3686 -1.0572 -1.0558 -0.7655 -0.7625 -0.6618 -0.6601 0.7209 0.7216 0.8264 0.8274 0.8774 0.8777 3.9344 3.9560 4.0040 4.0284 4.0595 4.0703 9.7685 9.7705 10.4956 10.5047 10.7414 10.7593 10.7916 10.7962 11.6238 11.6251 12.3197 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1875 0.4069 ( 7101 PWs) bands (ev): -46.2477 -46.2477 -46.2455 -46.2455 -46.2424 -46.2424 -22.4517 -22.4515 -19.2080 -19.1987 -18.8517 -18.8141 -18.6370 -18.6320 -18.4183 -18.4109 -18.3342 -18.3189 -18.2522 -18.2270 -18.1758 -18.1606 -18.1333 -18.1287 -17.9071 -17.9012 -17.0089 -16.9892 -16.9257 -16.9193 -16.4947 -16.4883 -14.3380 -14.3379 -6.2919 -6.2917 -4.3110 -4.3099 -4.2789 -4.2770 -4.1785 -4.1767 -1.4100 -1.4098 -1.2701 -1.2677 -1.0440 -1.0436 -0.8948 -0.8930 -0.6521 -0.6517 0.7169 0.7175 0.8162 0.8171 0.8715 0.8715 3.9483 3.9670 4.0004 4.0069 4.0427 4.0547 10.3021 10.3088 10.8050 10.8089 10.8381 10.8412 10.8549 10.8594 11.4749 11.4754 11.9699 11.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1875-0.3939 ( 7101 PWs) bands (ev): -46.2480 -46.2480 -46.2445 -46.2445 -46.2432 -46.2432 -22.4513 -22.4511 -19.2252 -19.2155 -18.8103 -18.7746 -18.6523 -18.6439 -18.4465 -18.4066 -18.3397 -18.3179 -18.2462 -18.2297 -18.1750 -18.1631 -18.1327 -18.1281 -17.9181 -17.8911 -16.9885 -16.9806 -16.9324 -16.9214 -16.5003 -16.4974 -14.3379 -14.3378 -6.2917 -6.2916 -4.3098 -4.3070 -4.2849 -4.2818 -4.1705 -4.1700 -1.4273 -1.4248 -1.2306 -1.2229 -1.0962 -1.0872 -0.8731 -0.8702 -0.6616 -0.6605 0.7163 0.7168 0.8212 0.8220 0.8635 0.8640 3.9494 3.9697 3.9919 4.0130 4.0577 4.0622 10.2941 10.3012 10.7661 10.7755 10.8437 10.8523 10.8900 10.8932 11.4695 11.4702 12.0610 12.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1875-0.1937 ( 7106 PWs) bands (ev): -46.2499 -46.2499 -46.2437 -46.2437 -46.2422 -46.2422 -22.3330 -22.3330 -19.3281 -19.3079 -19.1064 -19.0773 -18.7079 -18.6894 -18.4146 -18.3344 -18.3219 -18.2953 -18.2524 -18.2299 -18.1759 -18.1635 -18.1491 -18.1344 -18.0673 -18.0351 -16.9520 -16.9339 -16.5172 -16.5004 -16.4836 -16.4801 -14.3374 -14.3374 -6.3389 -6.3388 -4.2869 -4.2868 -4.2598 -4.2585 -4.1346 -4.1338 -1.5829 -1.5815 -1.3498 -1.3496 -1.0847 -1.0799 -0.7225 -0.7201 -0.7038 -0.6997 0.7199 0.7205 0.8426 0.8435 0.8560 0.8568 3.9426 3.9587 4.0128 4.0190 4.0750 4.0843 9.7555 9.7574 10.5207 10.5302 10.7281 10.7439 10.8037 10.8055 11.6466 11.6481 12.3261 12.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.3951 ev ! total energy = -491.25136778 Ry Harris-Foulkes estimate = -491.25136778 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -378.04016915 Ry hartree contribution = 216.87395389 Ry xc contribution = -90.51785863 Ry ewald contribution = -239.56729390 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Na3SO4F.save init_run : 10.15s CPU 5.43s WALL ( 1 calls) electrons : 388.27s CPU 205.43s WALL ( 1 calls) Called by init_run: wfcinit : 8.95s CPU 4.68s WALL ( 1 calls) potinit : 0.16s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 341.40s CPU 180.46s WALL ( 12 calls) sum_band : 44.80s CPU 23.75s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.06s WALL ( 13 calls) newd : 1.76s CPU 1.06s WALL ( 13 calls) mix_rho : 0.14s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.28s CPU 0.68s WALL ( 1575 calls) cegterg : 333.08s CPU 176.21s WALL ( 756 calls) Called by sum_band: sum_band:bec : 5.02s CPU 2.55s WALL ( 756 calls) addusdens : 1.00s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 187.36s CPU 99.71s WALL ( 3388 calls) s_psi : 12.84s CPU 6.52s WALL ( 3388 calls) g_psi : 0.47s CPU 0.24s WALL ( 2569 calls) cdiaghg : 93.72s CPU 49.59s WALL ( 3325 calls) cegterg:over : 16.53s CPU 8.53s WALL ( 2569 calls) cegterg:upda : 13.08s CPU 6.81s WALL ( 2569 calls) cegterg:last : 4.16s CPU 2.31s WALL ( 756 calls) cdiaghg:chol : 5.16s CPU 2.78s WALL ( 3325 calls) cdiaghg:inve : 3.38s CPU 1.76s WALL ( 3325 calls) cdiaghg:para : 5.70s CPU 3.11s WALL ( 6650 calls) Called by h_psi: h_psi:vloc : 157.41s CPU 84.31s WALL ( 3388 calls) h_psi:vnl : 29.21s CPU 15.03s WALL ( 3388 calls) add_vuspsi : 15.27s CPU 7.84s WALL ( 3388 calls) General routines calbec : 18.97s CPU 9.82s WALL ( 4144 calls) fft : 0.45s CPU 0.23s WALL ( 387 calls) ffts : 0.07s CPU 0.04s WALL ( 100 calls) fftw : 175.22s CPU 94.06s WALL ( 725176 calls) interpolate : 0.16s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 86.31s CPU 46.14s WALL ( 725663 calls) PWSCF : 6m46.04s CPU 3m41.11s WALL This run was terminated on: 4: 3:31 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=