Program PWSCF v.5.4.0 starts on 7Aug2017 at 12:18: 3 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 Atomic positions and unit cell read from directory: ./Na10CaSn12.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 226 187 50 12926 9699 1354 Max 227 188 51 12930 9735 1358 Sum 8153 6735 1809 465389 349747 48797 bravais-lattice index = 14 lattice parameter (alat) = 18.3043 a.u. unit-cell volume = 4721.0601 (a.u.)^3 number of atoms/cell = 23 number of atomic types = 3 number of electrons = 268.00 number of Kohn-Sham states= 322 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.304329 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 140 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0172414 -0.0121915 0.0211163), wk = 0.0071429 k( 3) = ( 0.0344828 -0.0243830 0.0422326), wk = 0.0071429 k( 4) = ( 0.0517241 -0.0365745 0.0633489), wk = 0.0071429 k( 5) = ( 0.0689655 -0.0487660 0.0844652), wk = 0.0071429 k( 6) = ( 0.0862069 -0.0609575 0.1055815), wk = 0.0071429 k( 7) = ( 0.1034483 -0.0731490 0.1266978), wk = 0.0071429 k( 8) = ( 0.1206897 -0.0853405 0.1478140), wk = 0.0071429 k( 9) = ( 0.1379310 -0.0975320 0.1689303), wk = 0.0071429 k( 10) = ( 0.1551724 -0.1097235 0.1900466), wk = 0.0071429 k( 11) = ( 0.1724138 -0.1219150 0.2111629), wk = 0.0071429 k( 12) = ( 0.1896552 -0.1341065 0.2322792), wk = 0.0071429 k( 13) = ( 0.2068966 -0.1462980 0.2533955), wk = 0.0071429 k( 14) = ( 0.2241379 -0.1584895 0.2745118), wk = 0.0071429 k( 15) = ( 0.2413793 -0.1706809 0.2956281), wk = 0.0071429 k( 16) = ( 0.2586207 -0.1828724 0.3167444), wk = 0.0071429 k( 17) = ( 0.2758621 -0.1950639 0.3378607), wk = 0.0071429 k( 18) = ( 0.2931034 -0.2072554 0.3589769), wk = 0.0071429 k( 19) = ( 0.3103448 -0.2194469 0.3800932), wk = 0.0071429 k( 20) = ( 0.3275862 -0.2316384 0.4012095), wk = 0.0071429 k( 21) = ( 0.3448276 -0.2438299 0.4223258), wk = 0.0071429 k( 22) = ( 0.3620690 -0.2560214 0.4434421), wk = 0.0071429 k( 23) = ( 0.3793103 -0.2682129 0.4645584), wk = 0.0071429 k( 24) = ( 0.3965517 -0.2804044 0.4856747), wk = 0.0071429 k( 25) = ( 0.4137931 -0.2925959 0.5067910), wk = 0.0071429 k( 26) = ( 0.4310345 -0.3047874 0.5279073), wk = 0.0071429 k( 27) = ( 0.4482759 -0.3169789 0.5490236), wk = 0.0071429 k( 28) = ( 0.4655172 -0.3291704 0.5701399), wk = 0.0071429 k( 29) = ( 0.4827586 -0.3413619 0.5912561), wk = 0.0071429 k( 30) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0071429 k( 31) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0071429 k( 32) = ( 0.4750000 -0.3358757 0.6123724), wk = 0.0071429 k( 33) = ( 0.4500000 -0.3181981 0.6123724), wk = 0.0071429 k( 34) = ( 0.4250000 -0.3005204 0.6123724), wk = 0.0071429 k( 35) = ( 0.4000000 -0.2828427 0.6123724), wk = 0.0071429 k( 36) = ( 0.3750000 -0.2651650 0.6123724), wk = 0.0071429 k( 37) = ( 0.3500000 -0.2474874 0.6123724), wk = 0.0071429 k( 38) = ( 0.3250000 -0.2298097 0.6123724), wk = 0.0071429 k( 39) = ( 0.3000000 -0.2121320 0.6123724), wk = 0.0071429 k( 40) = ( 0.2750000 -0.1944544 0.6123724), wk = 0.0071429 k( 41) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0071429 k( 42) = ( 0.2250000 -0.1590990 0.6123724), wk = 0.0071429 k( 43) = ( 0.2000000 -0.1414214 0.6123724), wk = 0.0071429 k( 44) = ( 0.1750000 -0.1237437 0.6123724), wk = 0.0071429 k( 45) = ( 0.1500000 -0.1060660 0.6123724), wk = 0.0071429 k( 46) = ( 0.1250000 -0.0883883 0.6123724), wk = 0.0071429 k( 47) = ( 0.1000000 -0.0707107 0.6123724), wk = 0.0071429 k( 48) = ( 0.0750000 -0.0530330 0.6123724), wk = 0.0071429 k( 49) = ( 0.0500000 -0.0353553 0.6123724), wk = 0.0071429 k( 50) = ( 0.0250000 -0.0176777 0.6123724), wk = 0.0071429 k( 51) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0071429 k( 52) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0071429 k( 53) = ( 0.0000000 0.0000000 0.5817538), wk = 0.0071429 k( 54) = ( 0.0000000 0.0000000 0.5511352), wk = 0.0071429 k( 55) = ( 0.0000000 0.0000000 0.5205166), wk = 0.0071429 k( 56) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0071429 k( 57) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0071429 k( 58) = ( 0.0000000 0.0000000 0.4286607), wk = 0.0071429 k( 59) = ( 0.0000000 0.0000000 0.3980421), wk = 0.0071429 k( 60) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0071429 k( 61) = ( 0.0000000 0.0000000 0.3368048), wk = 0.0071429 k( 62) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0071429 k( 63) = ( 0.0000000 0.0000000 0.2755676), wk = 0.0071429 k( 64) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0071429 k( 65) = ( 0.0000000 0.0000000 0.2143304), wk = 0.0071429 k( 66) = ( 0.0000000 0.0000000 0.1837117), wk = 0.0071429 k( 67) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0071429 k( 68) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0071429 k( 69) = ( 0.0000000 0.0000000 0.0918559), wk = 0.0071429 k( 70) = ( 0.0000000 0.0000000 0.0612372), wk = 0.0071429 k( 71) = ( 0.0000000 0.0000000 0.0306186), wk = 0.0071429 k( 72) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 73) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 74) = ( 0.0100000 0.0141421 0.0244949), wk = 0.0071429 k( 75) = ( 0.0200000 0.0282843 0.0489898), wk = 0.0071429 k( 76) = ( 0.0300000 0.0424264 0.0734847), wk = 0.0071429 k( 77) = ( 0.0400000 0.0565685 0.0979796), wk = 0.0071429 k( 78) = ( 0.0500000 0.0707107 0.1224745), wk = 0.0071429 k( 79) = ( 0.0600000 0.0848528 0.1469694), wk = 0.0071429 k( 80) = ( 0.0700000 0.0989949 0.1714643), wk = 0.0071429 k( 81) = ( 0.0800000 0.1131371 0.1959592), wk = 0.0071429 k( 82) = ( 0.0900000 0.1272792 0.2204541), wk = 0.0071429 k( 83) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0071429 k( 84) = ( 0.1100000 0.1555635 0.2694439), wk = 0.0071429 k( 85) = ( 0.1200000 0.1697056 0.2939388), wk = 0.0071429 k( 86) = ( 0.1300000 0.1838478 0.3184337), wk = 0.0071429 k( 87) = ( 0.1400000 0.1979899 0.3429286), wk = 0.0071429 k( 88) = ( 0.1500000 0.2121320 0.3674235), wk = 0.0071429 k( 89) = ( 0.1600000 0.2262742 0.3919184), wk = 0.0071429 k( 90) = ( 0.1700000 0.2404163 0.4164133), wk = 0.0071429 k( 91) = ( 0.1800000 0.2545584 0.4409082), wk = 0.0071429 k( 92) = ( 0.1900000 0.2687006 0.4654031), wk = 0.0071429 k( 93) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0071429 k( 94) = ( 0.2100000 0.2969848 0.5143928), wk = 0.0071429 k( 95) = ( 0.2200000 0.3111270 0.5388877), wk = 0.0071429 k( 96) = ( 0.2300000 0.3252691 0.5633826), wk = 0.0071429 k( 97) = ( 0.2400000 0.3394113 0.5878775), wk = 0.0071429 k( 98) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0071429 k( 99) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0071429 k( 100) = ( 0.2600000 0.3252691 0.6123724), wk = 0.0071429 k( 101) = ( 0.2700000 0.2969848 0.6123724), wk = 0.0071429 k( 102) = ( 0.2800000 0.2687006 0.6123724), wk = 0.0071429 k( 103) = ( 0.2900000 0.2404163 0.6123724), wk = 0.0071429 k( 104) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0071429 k( 105) = ( 0.3100000 0.1838478 0.6123724), wk = 0.0071429 k( 106) = ( 0.3200000 0.1555635 0.6123724), wk = 0.0071429 k( 107) = ( 0.3300000 0.1272792 0.6123724), wk = 0.0071429 k( 108) = ( 0.3400000 0.0989949 0.6123724), wk = 0.0071429 k( 109) = ( 0.3500000 0.0707107 0.6123724), wk = 0.0071429 k( 110) = ( 0.3600000 0.0424264 0.6123724), wk = 0.0071429 k( 111) = ( 0.3700000 0.0141421 0.6123724), wk = 0.0071429 k( 112) = ( 0.3800000 -0.0141421 0.6123724), wk = 0.0071429 k( 113) = ( 0.3900000 -0.0424264 0.6123724), wk = 0.0071429 k( 114) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0071429 k( 115) = ( 0.4100000 -0.0989949 0.6123724), wk = 0.0071429 k( 116) = ( 0.4200000 -0.1272792 0.6123724), wk = 0.0071429 k( 117) = ( 0.4300000 -0.1555635 0.6123724), wk = 0.0071429 k( 118) = ( 0.4400000 -0.1838478 0.6123724), wk = 0.0071429 k( 119) = ( 0.4500000 -0.2121320 0.6123724), wk = 0.0071429 k( 120) = ( 0.4600000 -0.2404163 0.6123724), wk = 0.0071429 k( 121) = ( 0.4700000 -0.2687006 0.6123724), wk = 0.0071429 k( 122) = ( 0.4800000 -0.2969848 0.6123724), wk = 0.0071429 k( 123) = ( 0.4900000 -0.3252691 0.6123724), wk = 0.0071429 k( 124) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0071429 k( 125) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0071429 k( 126) = ( 0.2333333 0.3299832 0.6123724), wk = 0.0071429 k( 127) = ( 0.2166667 0.3064129 0.6123724), wk = 0.0071429 k( 128) = ( 0.2000000 0.2828427 0.6123724), wk = 0.0071429 k( 129) = ( 0.1833333 0.2592725 0.6123724), wk = 0.0071429 k( 130) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0071429 k( 131) = ( 0.1500000 0.2121320 0.6123724), wk = 0.0071429 k( 132) = ( 0.1333333 0.1885618 0.6123724), wk = 0.0071429 k( 133) = ( 0.1166667 0.1649916 0.6123724), wk = 0.0071429 k( 134) = ( 0.1000000 0.1414214 0.6123724), wk = 0.0071429 k( 135) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0071429 k( 136) = ( 0.0666667 0.0942809 0.6123724), wk = 0.0071429 k( 137) = ( 0.0500000 0.0707107 0.6123724), wk = 0.0071429 k( 138) = ( 0.0333333 0.0471404 0.6123724), wk = 0.0071429 k( 139) = ( 0.0166667 0.0235702 0.6123724), wk = 0.0071429 k( 140) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0172414 -0.0172414 0.0172414), wk = 0.0071429 k( 3) = ( 0.0344828 -0.0344828 0.0344828), wk = 0.0071429 k( 4) = ( 0.0517241 -0.0517241 0.0517241), wk = 0.0071429 k( 5) = ( 0.0689655 -0.0689655 0.0689655), wk = 0.0071429 k( 6) = ( 0.0862069 -0.0862069 0.0862069), wk = 0.0071429 k( 7) = ( 0.1034483 -0.1034483 0.1034483), wk = 0.0071429 k( 8) = ( 0.1206897 -0.1206897 0.1206897), wk = 0.0071429 k( 9) = ( 0.1379310 -0.1379310 0.1379310), wk = 0.0071429 k( 10) = ( 0.1551724 -0.1551724 0.1551724), wk = 0.0071429 k( 11) = ( 0.1724138 -0.1724138 0.1724138), wk = 0.0071429 k( 12) = ( 0.1896552 -0.1896552 0.1896552), wk = 0.0071429 k( 13) = ( 0.2068966 -0.2068966 0.2068966), wk = 0.0071429 k( 14) = ( 0.2241379 -0.2241379 0.2241379), wk = 0.0071429 k( 15) = ( 0.2413793 -0.2413793 0.2413793), wk = 0.0071429 k( 16) = ( 0.2586207 -0.2586207 0.2586207), wk = 0.0071429 k( 17) = ( 0.2758621 -0.2758621 0.2758621), wk = 0.0071429 k( 18) = ( 0.2931034 -0.2931034 0.2931034), wk = 0.0071429 k( 19) = ( 0.3103448 -0.3103448 0.3103448), wk = 0.0071429 k( 20) = ( 0.3275862 -0.3275862 0.3275862), wk = 0.0071429 k( 21) = ( 0.3448276 -0.3448276 0.3448276), wk = 0.0071429 k( 22) = ( 0.3620690 -0.3620690 0.3620690), wk = 0.0071429 k( 23) = ( 0.3793103 -0.3793103 0.3793103), wk = 0.0071429 k( 24) = ( 0.3965517 -0.3965517 0.3965517), wk = 0.0071429 k( 25) = ( 0.4137931 -0.4137931 0.4137931), wk = 0.0071429 k( 26) = ( 0.4310345 -0.4310345 0.4310345), wk = 0.0071429 k( 27) = ( 0.4482759 -0.4482759 0.4482759), wk = 0.0071429 k( 28) = ( 0.4655172 -0.4655172 0.4655172), wk = 0.0071429 k( 29) = ( 0.4827586 -0.4827586 0.4827586), wk = 0.0071429 k( 30) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0071429 k( 31) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0071429 k( 32) = ( 0.4750000 -0.4750000 0.5000000), wk = 0.0071429 k( 33) = ( 0.4500000 -0.4500000 0.5000000), wk = 0.0071429 k( 34) = ( 0.4250000 -0.4250000 0.5000000), wk = 0.0071429 k( 35) = ( 0.4000000 -0.4000000 0.5000000), wk = 0.0071429 k( 36) = ( 0.3750000 -0.3750000 0.5000000), wk = 0.0071429 k( 37) = ( 0.3500000 -0.3500000 0.5000000), wk = 0.0071429 k( 38) = ( 0.3250000 -0.3250000 0.5000000), wk = 0.0071429 k( 39) = ( 0.3000000 -0.3000000 0.5000000), wk = 0.0071429 k( 40) = ( 0.2750000 -0.2750000 0.5000000), wk = 0.0071429 k( 41) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0071429 k( 42) = ( 0.2250000 -0.2250000 0.5000000), wk = 0.0071429 k( 43) = ( 0.2000000 -0.2000000 0.5000000), wk = 0.0071429 k( 44) = ( 0.1750000 -0.1750000 0.5000000), wk = 0.0071429 k( 45) = ( 0.1500000 -0.1500000 0.5000000), wk = 0.0071429 k( 46) = ( 0.1250000 -0.1250000 0.5000000), wk = 0.0071429 k( 47) = ( 0.1000000 -0.1000000 0.5000000), wk = 0.0071429 k( 48) = ( 0.0750000 -0.0750000 0.5000000), wk = 0.0071429 k( 49) = ( 0.0500000 -0.0500000 0.5000000), wk = 0.0071429 k( 50) = ( 0.0250000 -0.0250000 0.5000000), wk = 0.0071429 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0071429 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0071429 k( 53) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0071429 k( 54) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0071429 k( 55) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0071429 k( 56) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0071429 k( 57) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0071429 k( 58) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0071429 k( 59) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0071429 k( 60) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0071429 k( 61) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0071429 k( 62) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0071429 k( 63) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0071429 k( 64) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0071429 k( 65) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0071429 k( 66) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0071429 k( 67) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0071429 k( 68) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0071429 k( 69) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0071429 k( 70) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0071429 k( 71) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0071429 k( 72) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 73) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 74) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0071429 k( 75) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0071429 k( 76) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0071429 k( 77) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0071429 k( 78) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0071429 k( 79) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0071429 k( 80) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0071429 k( 81) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0071429 k( 82) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0071429 k( 83) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0071429 k( 84) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0071429 k( 85) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0071429 k( 86) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0071429 k( 87) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0071429 k( 88) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0071429 k( 89) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0071429 k( 90) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0071429 k( 91) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0071429 k( 92) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0071429 k( 93) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0071429 k( 94) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0071429 k( 95) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0071429 k( 96) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0071429 k( 97) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0071429 k( 98) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0071429 k( 99) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0071429 k( 100) = ( 0.2600000 0.2200000 0.2600000), wk = 0.0071429 k( 101) = ( 0.2700000 0.1900000 0.2700000), wk = 0.0071429 k( 102) = ( 0.2800000 0.1600000 0.2800000), wk = 0.0071429 k( 103) = ( 0.2900000 0.1300000 0.2900000), wk = 0.0071429 k( 104) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0071429 k( 105) = ( 0.3100000 0.0700000 0.3100000), wk = 0.0071429 k( 106) = ( 0.3200000 0.0400000 0.3200000), wk = 0.0071429 k( 107) = ( 0.3300000 0.0100000 0.3300000), wk = 0.0071429 k( 108) = ( 0.3400000 -0.0200000 0.3400000), wk = 0.0071429 k( 109) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0071429 k( 110) = ( 0.3600000 -0.0800000 0.3600000), wk = 0.0071429 k( 111) = ( 0.3700000 -0.1100000 0.3700000), wk = 0.0071429 k( 112) = ( 0.3800000 -0.1400000 0.3800000), wk = 0.0071429 k( 113) = ( 0.3900000 -0.1700000 0.3900000), wk = 0.0071429 k( 114) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0071429 k( 115) = ( 0.4100000 -0.2300000 0.4100000), wk = 0.0071429 k( 116) = ( 0.4200000 -0.2600000 0.4200000), wk = 0.0071429 k( 117) = ( 0.4300000 -0.2900000 0.4300000), wk = 0.0071429 k( 118) = ( 0.4400000 -0.3200000 0.4400000), wk = 0.0071429 k( 119) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0071429 k( 120) = ( 0.4600000 -0.3800000 0.4600000), wk = 0.0071429 k( 121) = ( 0.4700000 -0.4100000 0.4700000), wk = 0.0071429 k( 122) = ( 0.4800000 -0.4400000 0.4800000), wk = 0.0071429 k( 123) = ( 0.4900000 -0.4700000 0.4900000), wk = 0.0071429 k( 124) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0071429 k( 125) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0071429 k( 126) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0071429 k( 127) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0071429 k( 128) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0071429 k( 129) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0071429 k( 130) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0071429 k( 131) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0071429 k( 132) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0071429 k( 133) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0071429 k( 134) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0071429 k( 135) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0071429 k( 136) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0071429 k( 137) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0071429 k( 138) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0071429 k( 139) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0071429 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0071429 Dense grid: 465389 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 349747 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 12.05 Mb ( 2452, 322) NL pseudopotentials 10.89 Mb ( 1226, 582) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.10 Mb ( 12930) G-vector shells 0.01 Mb ( 1476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 48.19 Mb ( 2452, 1288) Each subspace H/S matrix 1.58 Mb ( 322, 322) Each matrix 5.72 Mb ( 582, 2, 322) The potential is recalculated from file : ./Na10CaSn12.save/charge-density.dat Starting wfc are 332 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 80.0 secs Computing kpt #: 3 total cpu time spent up to now is 120.2 secs Computing kpt #: 4 total cpu time spent up to now is 159.9 secs Computing kpt #: 5 total cpu time spent up to now is 199.2 secs Computing kpt #: 6 total cpu time spent up to now is 238.9 secs Computing kpt #: 7 total cpu time spent up to now is 280.0 secs Computing kpt #: 8 total cpu time spent up to now is 318.0 secs Computing kpt #: 9 total cpu time spent up to now is 357.0 secs Computing kpt #: 10 total cpu time spent up to now is 395.7 secs Computing kpt #: 11 total cpu time spent up to now is 435.0 secs Computing kpt #: 12 total cpu time spent up to now is 473.4 secs Computing kpt #: 13 total cpu time spent up to now is 511.2 secs Computing kpt #: 14 total cpu time spent up to now is 548.8 secs Computing kpt #: 15 total cpu time spent up to now is 586.9 secs Computing kpt #: 16 total cpu time spent up to now is 624.4 secs Computing kpt #: 17 total cpu time spent up to now is 662.2 secs Computing kpt #: 18 total cpu time spent up to now is 698.9 secs Computing kpt #: 19 total cpu time spent up to now is 737.1 secs Computing kpt #: 20 total cpu time spent up to now is 774.5 secs Computing kpt #: 21 total cpu time spent up to now is 812.6 secs Computing kpt #: 22 total cpu time spent up to now is 851.3 secs Computing kpt #: 23 total cpu time spent up to now is 890.4 secs Computing kpt #: 24 total cpu time spent up to now is 929.1 secs Computing kpt #: 25 total cpu time spent up to now is 967.2 secs Computing kpt #: 26 total cpu time spent up to now is 1005.4 secs Computing kpt #: 27 total cpu time spent up to now is 1045.0 secs Computing kpt #: 28 total cpu time spent up to now is 1082.6 secs Computing kpt #: 29 total cpu time spent up to now is 1121.5 secs Computing kpt #: 30 total cpu time spent up to now is 1159.1 secs Computing kpt #: 31 total cpu time spent up to now is 1197.9 secs Computing kpt #: 32 total cpu time spent up to now is 1236.5 secs Computing kpt #: 33 total cpu time spent up to now is 1274.1 secs Computing kpt #: 34 total cpu time spent up to now is 1312.8 secs Computing kpt #: 35 total cpu time spent up to now is 1350.7 secs Computing kpt #: 36 total cpu time spent up to now is 1388.8 secs Computing kpt #: 37 total cpu time spent up to now is 1427.0 secs Computing kpt #: 38 total cpu time spent up to now is 1464.8 secs Computing kpt #: 39 total cpu time spent up to now is 1502.6 secs Computing kpt #: 40 total cpu time spent up to now is 1540.9 secs Computing kpt #: 41 total cpu time spent up to now is 1578.8 secs Computing kpt #: 42 total cpu time spent up to now is 1617.9 secs Computing kpt #: 43 total cpu time spent up to now is 1655.5 secs Computing kpt #: 44 total cpu time spent up to now is 1694.5 secs Computing kpt #: 45 total cpu time spent up to now is 1732.4 secs Computing kpt #: 46 total cpu time spent up to now is 1770.3 secs Computing kpt #: 47 total cpu time spent up to now is 1807.4 secs Computing kpt #: 48 total cpu time spent up to now is 1844.4 secs Computing kpt #: 49 total cpu time spent up to now is 1882.4 secs Computing kpt #: 50 total cpu time spent up to now is 1920.6 secs Computing kpt #: 51 total cpu time spent up to now is 1959.0 secs Computing kpt #: 52 total cpu time spent up to now is 1997.6 secs Computing kpt #: 53 total cpu time spent up to now is 2035.6 secs Computing kpt #: 54 total cpu time spent up to now is 2073.4 secs Computing kpt #: 55 total cpu time spent up to now is 2111.4 secs Computing kpt #: 56 total cpu time spent up to now is 2149.8 secs Computing kpt #: 57 total cpu time spent up to now is 2189.0 secs Computing kpt #: 58 total cpu time spent up to now is 2227.6 secs Computing kpt #: 59 total cpu time spent up to now is 2265.9 secs Computing kpt #: 60 total cpu time spent up to now is 2304.2 secs Computing kpt #: 61 total cpu time spent up to now is 2342.1 secs Computing kpt #: 62 total cpu time spent up to now is 2381.8 secs Computing kpt #: 63 total cpu time spent up to now is 2419.8 secs Computing kpt #: 64 total cpu time spent up to now is 2457.6 secs Computing kpt #: 65 total cpu time spent up to now is 2495.5 secs Computing kpt #: 66 total cpu time spent up to now is 2534.4 secs Computing kpt #: 67 total cpu time spent up to now is 2573.7 secs Computing kpt #: 68 total cpu time spent up to now is 2613.0 secs Computing kpt #: 69 total cpu time spent up to now is 2652.5 secs Computing kpt #: 70 total cpu time spent up to now is 2691.1 secs Computing kpt #: 71 total cpu time spent up to now is 2730.7 secs Computing kpt #: 72 total cpu time spent up to now is 2768.3 secs Computing kpt #: 73 total cpu time spent up to now is 2805.9 secs Computing kpt #: 74 total cpu time spent up to now is 2845.4 secs Computing kpt #: 75 total cpu time spent up to now is 2884.7 secs Computing kpt #: 76 total cpu time spent up to now is 2923.8 secs Computing kpt #: 77 total cpu time spent up to now is 2963.1 secs Computing kpt #: 78 total cpu time spent up to now is 3002.9 secs Computing kpt #: 79 total cpu time spent up to now is 3040.5 secs Computing kpt #: 80 total cpu time spent up to now is 3080.1 secs Computing kpt #: 81 total cpu time spent up to now is 3122.8 secs Computing kpt #: 82 total cpu time spent up to now is 3166.8 secs Computing kpt #: 83 total cpu time spent up to now is 3205.0 secs Computing kpt #: 84 total cpu time spent up to now is 3243.9 secs Computing kpt #: 85 total cpu time spent up to now is 3283.4 secs Computing kpt #: 86 total cpu time spent up to now is 3321.0 secs Computing kpt #: 87 total cpu time spent up to now is 3359.1 secs Computing kpt #: 88 total cpu time spent up to now is 3397.3 secs Computing kpt #: 89 total cpu time spent up to now is 3437.5 secs Computing kpt #: 90 total cpu time spent up to now is 3476.2 secs Computing kpt #: 91 total cpu time spent up to now is 3515.5 secs Computing kpt #: 92 total cpu time spent up to now is 3554.4 secs Computing kpt #: 93 total cpu time spent up to now is 3593.9 secs Computing kpt #: 94 total cpu time spent up to now is 3633.7 secs Computing kpt #: 95 total cpu time spent up to now is 3671.4 secs Computing kpt #: 96 total cpu time spent up to now is 3712.1 secs Computing kpt #: 97 total cpu time spent up to now is 3750.8 secs Computing kpt #: 98 total cpu time spent up to now is 3789.0 secs Computing kpt #: 99 total cpu time spent up to now is 3828.9 secs Computing kpt #: 100 total cpu time spent up to now is 3867.0 secs Computing kpt #: 101 total cpu time spent up to now is 3906.7 secs Computing kpt #: 102 total cpu time spent up to now is 3944.5 secs Computing kpt #: 103 total cpu time spent up to now is 3983.2 secs Computing kpt #: 104 total cpu time spent up to now is 4021.5 secs Computing kpt #: 105 total cpu time spent up to now is 4060.5 secs Computing kpt #: 106 total cpu time spent up to now is 4099.4 secs Computing kpt #: 107 total cpu time spent up to now is 4140.8 secs Computing kpt #: 108 total cpu time spent up to now is 4180.9 secs Computing kpt #: 109 total cpu time spent up to now is 4225.8 secs Computing kpt #: 110 total cpu time spent up to now is 4267.9 secs Computing kpt #: 111 total cpu time spent up to now is 4308.5 secs Computing kpt #: 112 total cpu time spent up to now is 4349.3 secs Computing kpt #: 113 total cpu time spent up to now is 4388.0 secs Computing kpt #: 114 total cpu time spent up to now is 4429.3 secs Computing kpt #: 115 total cpu time spent up to now is 4467.9 secs Computing kpt #: 116 total cpu time spent up to now is 4506.2 secs Computing kpt #: 117 total cpu time spent up to now is 4545.9 secs Computing kpt #: 118 total cpu time spent up to now is 4585.7 secs Computing kpt #: 119 total cpu time spent up to now is 4625.8 secs Computing kpt #: 120 total cpu time spent up to now is 4665.8 secs Computing kpt #: 121 total cpu time spent up to now is 4706.6 secs Computing kpt #: 122 total cpu time spent up to now is 4746.6 secs Computing kpt #: 123 total cpu time spent up to now is 4786.2 secs Computing kpt #: 124 total cpu time spent up to now is 4825.2 secs Computing kpt #: 125 total cpu time spent up to now is 4865.6 secs Computing kpt #: 126 total cpu time spent up to now is 4905.1 secs Computing kpt #: 127 total cpu time spent up to now is 4944.1 secs Computing kpt #: 128 total cpu time spent up to now is 4981.7 secs Computing kpt #: 129 total cpu time spent up to now is 5021.0 secs Computing kpt #: 130 total cpu time spent up to now is 5061.5 secs Computing kpt #: 131 total cpu time spent up to now is 5100.4 secs Computing kpt #: 132 total cpu time spent up to now is 5139.9 secs Computing kpt #: 133 total cpu time spent up to now is 5178.6 secs Computing kpt #: 134 total cpu time spent up to now is 5217.3 secs Computing kpt #: 135 total cpu time spent up to now is 5255.1 secs Computing kpt #: 136 total cpu time spent up to now is 5293.4 secs Computing kpt #: 137 total cpu time spent up to now is 5331.8 secs Computing kpt #: 138 total cpu time spent up to now is 5370.3 secs Computing kpt #: 139 total cpu time spent up to now is 5408.3 secs Computing kpt #: 140 total cpu time spent up to now is 5447.1 secs ethr = 3.73E-09, avg # of iterations = 19.3 total cpu time spent up to now is 5447.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 43923 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6682 -46.6682 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7603 -18.7603 -18.7590 -18.7590 -18.7590 -18.7590 -18.7588 -18.7588 -18.7562 -18.7562 -18.7129 -18.7129 -18.7127 -18.7127 -18.7126 -18.7126 -18.7125 -18.7125 -18.5860 -18.5860 -18.5846 -18.5846 -18.5845 -18.5845 -18.5823 -18.5823 -18.5822 -18.5822 -18.5799 -18.5799 -18.5793 -18.5793 -18.5792 -18.5792 -18.5779 -18.5779 -18.5775 -18.5775 -18.5775 -18.5775 -18.5754 -18.5754 -18.5344 -18.5344 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5340 -18.5340 -18.5340 -18.5340 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7255 -15.7255 -15.7253 -15.7253 -15.7195 -15.7195 -15.7194 -15.7194 -15.7186 -15.7186 -15.6992 -15.6992 -15.6982 -15.6982 -15.6980 -15.6980 -15.6888 -15.6888 -15.6692 -15.6692 -15.6637 -15.6637 -15.6629 -15.6629 -15.6628 -15.6628 -15.6589 -15.6589 -15.6587 -15.6587 -15.6433 -15.6433 -15.6379 -15.6379 -15.6378 -15.6378 -15.6263 -15.6263 -15.6263 -15.6263 -15.6215 -15.6215 -15.6212 -15.6212 -15.6147 -15.6147 -15.6146 -15.6146 -14.7515 -14.7515 -14.7512 -14.7512 -14.7170 -14.7170 -14.7088 -14.7088 -14.7054 -14.7054 -14.7051 -14.7051 -14.6955 -14.6955 -14.6952 -14.6952 -14.6889 -14.6889 -14.6780 -14.6780 -14.6662 -14.6662 -14.6366 -14.6366 -14.6365 -14.6365 -14.6355 -14.6355 -14.6256 -14.6256 -14.6255 -14.6255 -14.6217 -14.6217 -14.6193 -14.6193 -14.6192 -14.6192 -14.5946 -14.5946 -14.5875 -14.5875 -14.5874 -14.5874 -14.5742 -14.5742 -14.5741 -14.5741 -14.5626 -14.5626 -14.5625 -14.5625 -14.5450 -14.5450 -14.5408 -14.5408 -14.5392 -14.5392 -14.5367 -14.5367 -14.5365 -14.5365 -14.5274 -14.5274 -14.5271 -14.5271 -14.5228 -14.5228 -14.5096 -14.5096 -14.5095 -14.5095 -3.5159 -3.5159 -2.6625 -2.6625 -2.6623 -2.6623 -2.6524 -2.6524 -1.2436 -1.2436 -1.2435 -1.2435 -0.4307 -0.4307 -0.4307 -0.4307 -0.4262 -0.4262 0.8707 0.8707 0.8708 0.8708 0.8710 0.8710 2.4017 2.4017 2.8967 2.8967 3.6456 3.6456 3.6457 3.6457 3.8006 3.8006 4.2511 4.2511 4.2511 4.2511 4.4194 4.4194 4.5331 4.5331 4.5332 4.5332 4.9012 4.9012 5.0198 5.0198 5.0198 5.0198 5.1928 5.1928 5.1928 5.1928 5.2583 5.2583 5.4337 5.4337 5.4338 5.4338 6.6936 6.6936 6.6937 6.6937 6.7473 6.7473 6.7473 6.7473 6.8055 6.8055 6.8291 6.8291 7.4756 7.4756 7.4756 7.4756 7.4794 7.4794 8.2225 8.2225 8.3507 8.3507 8.3507 8.3507 8.4585 8.4585 8.5224 8.5224 8.5224 8.5224 8.7551 8.7551 9.0166 9.0166 9.0166 9.0166 9.0652 9.0652 9.3885 9.3885 9.3885 9.3885 9.6437 9.6437 9.6587 9.6587 9.6587 9.6587 10.0215 10.0215 10.3188 10.3188 10.3188 10.3188 k = 0.0172-0.0122 0.0211 ( 43815 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6682 -46.6682 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7603 -18.7603 -18.7590 -18.7590 -18.7589 -18.7589 -18.7588 -18.7588 -18.7562 -18.7562 -18.7128 -18.7128 -18.7127 -18.7127 -18.7126 -18.7126 -18.7124 -18.7124 -18.5860 -18.5860 -18.5845 -18.5845 -18.5845 -18.5845 -18.5822 -18.5822 -18.5822 -18.5822 -18.5798 -18.5798 -18.5792 -18.5792 -18.5792 -18.5792 -18.5779 -18.5779 -18.5775 -18.5775 -18.5775 -18.5775 -18.5754 -18.5754 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7195 -15.7195 -15.7194 -15.7194 -15.7185 -15.7185 -15.6991 -15.6991 -15.6981 -15.6981 -15.6980 -15.6980 -15.6887 -15.6887 -15.6692 -15.6692 -15.6636 -15.6636 -15.6628 -15.6628 -15.6627 -15.6627 -15.6589 -15.6589 -15.6586 -15.6586 -15.6433 -15.6433 -15.6378 -15.6378 -15.6377 -15.6377 -15.6263 -15.6263 -15.6262 -15.6262 -15.6215 -15.6215 -15.6212 -15.6212 -15.6147 -15.6147 -15.6146 -15.6146 -14.7514 -14.7514 -14.7512 -14.7512 -14.7169 -14.7169 -14.7088 -14.7088 -14.7053 -14.7053 -14.7051 -14.7051 -14.6954 -14.6954 -14.6952 -14.6951 -14.6889 -14.6889 -14.6779 -14.6779 -14.6662 -14.6662 -14.6366 -14.6365 -14.6365 -14.6365 -14.6354 -14.6354 -14.6255 -14.6255 -14.6254 -14.6254 -14.6217 -14.6217 -14.6193 -14.6192 -14.6192 -14.6192 -14.5945 -14.5945 -14.5875 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6.8418 7.1486 7.1486 7.2123 7.2123 7.6752 7.6753 7.7034 7.7034 7.7419 7.7419 8.0096 8.0096 8.0924 8.0924 8.1262 8.1262 8.5598 8.5598 8.6307 8.6307 8.6723 8.6723 8.7079 8.7079 8.9516 8.9516 8.9849 8.9849 9.0214 9.0214 9.5087 9.5087 9.5128 9.5128 9.7424 9.7424 9.9923 9.9923 10.0113 10.0113 10.0398 10.0398 10.2753 10.2753 10.4351 10.4351 k = 0.1552-0.1097 0.1900 ( 43699 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7600 -18.7600 -18.7590 -18.7590 -18.7589 -18.7588 -18.7584 -18.7584 -18.7563 -18.7563 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5859 -18.5846 -18.5846 -18.5843 -18.5843 -18.5822 -18.5822 -18.5819 -18.5819 -18.5802 -18.5802 -18.5793 -18.5793 -18.5791 -18.5791 -18.5776 -18.5776 -18.5774 -18.5774 -18.5772 -18.5772 -18.5755 -18.5755 -18.5343 -18.5343 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9.6844 10.0112 10.0112 10.0315 10.0315 10.0950 10.0951 10.2310 10.2310 10.4435 10.4435 k = 0.1724-0.1219 0.2112 ( 43699 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7600 -18.7600 -18.7590 -18.7590 -18.7589 -18.7588 -18.7583 -18.7583 -18.7564 -18.7564 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5859 -18.5846 -18.5846 -18.5843 -18.5843 -18.5822 -18.5822 -18.5819 -18.5818 -18.5803 -18.5803 -18.5793 -18.5793 -18.5790 -18.5790 -18.5776 -18.5776 -18.5774 -18.5774 -18.5771 -18.5771 -18.5756 -18.5756 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 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3.5578 3.6403 3.6403 4.1829 4.1830 4.2540 4.2541 4.3207 4.3207 4.4419 4.4420 4.5740 4.5740 4.7402 4.7402 4.7661 4.7661 4.8578 4.8579 5.0540 5.0540 5.1550 5.1551 5.2115 5.2116 5.2718 5.2718 5.4938 5.4938 6.4773 6.4774 6.8053 6.8054 6.9109 6.9109 6.9423 6.9423 7.3432 7.3432 7.4056 7.4056 7.6929 7.6929 7.8479 7.8479 7.9026 7.9026 7.9592 7.9592 8.0153 8.0153 8.1797 8.1797 8.3831 8.3831 8.6256 8.6256 8.6742 8.6742 8.7764 8.7765 9.0440 9.0440 9.0522 9.0522 9.1230 9.1230 9.4692 9.4692 9.5286 9.5286 9.6001 9.6001 9.9997 9.9997 10.0220 10.0220 10.1564 10.1564 10.2126 10.2126 10.4203 10.4203 k = 0.2069-0.1463 0.2534 ( 43727 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7609 -18.7609 -18.7599 -18.7599 -18.7590 -18.7590 -18.7589 -18.7589 -18.7582 -18.7582 -18.7565 -18.7565 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 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6.9814 7.3878 7.3878 7.4499 7.4499 7.6806 7.6806 7.8983 7.8983 7.9531 7.9531 7.9683 7.9683 8.0268 8.0268 8.2368 8.2368 8.3238 8.3238 8.5996 8.5996 8.6588 8.6588 8.7999 8.7999 9.0810 9.0810 9.0946 9.0946 9.1417 9.1417 9.3995 9.3995 9.5150 9.5150 9.5914 9.5914 9.9844 9.9844 10.0068 10.0068 10.1769 10.1769 10.2296 10.2296 10.3762 10.3762 k = 0.2241-0.1585 0.2745 ( 43759 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7610 -18.7610 -18.7598 -18.7598 -18.7590 -18.7590 -18.7589 -18.7589 -18.7581 -18.7581 -18.7566 -18.7566 -18.7128 -18.7128 -18.7127 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5859 -18.5859 -18.5847 -18.5847 -18.5843 -18.5843 -18.5822 -18.5822 -18.5818 -18.5817 -18.5806 -18.5806 -18.5793 -18.5793 -18.5790 -18.5790 -18.5776 -18.5776 -18.5775 -18.5775 -18.5770 -18.5770 -18.5758 -18.5758 -18.5343 -18.5343 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9.5895 9.9716 9.9716 9.9938 9.9938 10.1921 10.1921 10.2626 10.2626 10.3242 10.3242 k = 0.2414-0.1707 0.2956 ( 43760 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7610 -18.7610 -18.7598 -18.7598 -18.7590 -18.7590 -18.7589 -18.7589 -18.7581 -18.7581 -18.7566 -18.7566 -18.7128 -18.7128 -18.7127 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5859 -18.5859 -18.5848 -18.5848 -18.5843 -18.5843 -18.5822 -18.5822 -18.5817 -18.5817 -18.5807 -18.5807 -18.5793 -18.5793 -18.5790 -18.5790 -18.5776 -18.5775 -18.5775 -18.5775 -18.5769 -18.5769 -18.5758 -18.5758 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 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7.4250 7.4250 7.4717 7.4717 7.6894 7.6894 8.0430 8.0430 8.1012 8.1012 8.1882 8.1882 8.2009 8.2009 8.3160 8.3160 8.4423 8.4423 8.5327 8.5328 8.5381 8.5381 8.7765 8.7765 9.0251 9.0251 9.1453 9.1453 9.2466 9.2466 9.2730 9.2731 9.5416 9.5417 9.5876 9.5876 9.9555 9.9555 9.9751 9.9751 10.1664 10.1665 10.1998 10.1998 10.2219 10.2220 k = 0.2931-0.2073 0.3590 ( 43708 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7612 -18.7612 -18.7596 -18.7596 -18.7590 -18.7590 -18.7589 -18.7589 -18.7578 -18.7578 -18.7568 -18.7568 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5858 -18.5858 -18.5848 -18.5848 -18.5843 -18.5843 -18.5821 -18.5821 -18.5816 -18.5816 -18.5809 -18.5809 -18.5793 -18.5793 -18.5789 -18.5789 -18.5775 -18.5775 -18.5775 -18.5774 -18.5768 -18.5768 -18.5760 -18.5760 -18.5343 -18.5343 -18.5343 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9.9443 9.9443 9.9607 9.9607 10.1539 10.1540 10.1913 10.1913 10.2172 10.2172 k = 0.3103-0.2194 0.3801 ( 43716 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7612 -18.7612 -18.7595 -18.7595 -18.7590 -18.7590 -18.7589 -18.7589 -18.7578 -18.7578 -18.7569 -18.7569 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5858 -18.5858 -18.5848 -18.5848 -18.5844 -18.5843 -18.5821 -18.5821 -18.5816 -18.5816 -18.5810 -18.5810 -18.5793 -18.5793 -18.5788 -18.5788 -18.5775 -18.5775 -18.5775 -18.5774 -18.5767 -18.5767 -18.5760 -18.5760 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7194 -15.7193 -15.7192 -15.7192 -15.7184 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7.3873 7.4497 7.4497 7.8096 7.8097 7.9308 7.9308 8.2727 8.2728 8.3274 8.3275 8.3436 8.3437 8.4262 8.4262 8.5415 8.5415 8.6267 8.6268 8.6624 8.6624 8.6844 8.6844 8.9161 8.9161 9.2419 9.2419 9.3153 9.3153 9.3661 9.3661 9.5553 9.5553 9.7189 9.7189 9.8787 9.8787 9.9178 9.9178 10.1200 10.1200 10.2701 10.2701 10.2918 10.2918 k = 0.3621-0.2560 0.4434 ( 43748 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7614 -18.7614 -18.7594 -18.7594 -18.7590 -18.7590 -18.7589 -18.7589 -18.7576 -18.7576 -18.7571 -18.7571 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5848 -18.5848 -18.5845 -18.5845 -18.5820 -18.5820 -18.5817 -18.5817 -18.5811 -18.5811 -18.5793 -18.5793 -18.5788 -18.5788 -18.5775 -18.5774 -18.5774 -18.5774 -18.5766 -18.5766 -18.5762 -18.5762 -18.5344 -18.5344 -18.5343 -18.5343 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9.8695 9.9245 9.9245 10.0981 10.0981 10.2125 10.2125 10.3200 10.3200 k = 0.3793-0.2682 0.4646 ( 43740 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7614 -18.7614 -18.7593 -18.7593 -18.7590 -18.7590 -18.7589 -18.7589 -18.7576 -18.7576 -18.7572 -18.7572 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5856 -18.5856 -18.5849 -18.5849 -18.5846 -18.5846 -18.5819 -18.5819 -18.5817 -18.5817 -18.5811 -18.5811 -18.5792 -18.5792 -18.5788 -18.5788 -18.5774 -18.5774 -18.5774 -18.5774 -18.5766 -18.5766 -18.5763 -18.5763 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5340 -18.5339 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7253 -15.7252 -15.7193 -15.7193 -15.7192 -15.7192 -15.7184 -15.7184 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10.0123 10.0123 10.1034 10.1035 10.1337 10.1337 10.2504 10.2505 k = 0.4483-0.3170 0.5490 ( 43740 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7615 -18.7615 -18.7592 -18.7592 -18.7590 -18.7589 -18.7589 -18.7589 -18.7574 -18.7574 -18.7574 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5854 -18.5854 -18.5849 -18.5849 -18.5848 -18.5848 -18.5819 -18.5819 -18.5818 -18.5818 -18.5812 -18.5812 -18.5792 -18.5792 -18.5787 -18.5787 -18.5774 -18.5774 -18.5773 -18.5773 -18.5766 -18.5765 -18.5765 -18.5765 -18.5344 -18.5344 -18.5344 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5339 -18.5339 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7253 -15.7253 -15.7193 -15.7193 -15.7192 -15.7192 -15.7185 -15.7185 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10.1526 10.1683 10.1887 10.2306 10.3221 10.3326 k = 0.0000 0.0000 0.3980 ( 43689 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7602 -18.7602 -18.7590 -18.7589 -18.7588 -18.7588 -18.7580 -18.7580 -18.7566 -18.7566 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7125 -18.7124 -18.7124 -18.5859 -18.5859 -18.5851 -18.5851 -18.5837 -18.5837 -18.5825 -18.5824 -18.5817 -18.5816 -18.5806 -18.5806 -18.5795 -18.5795 -18.5789 -18.5789 -18.5775 -18.5775 -18.5774 -18.5774 -18.5769 -18.5769 -18.5758 -18.5758 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7184 -15.6991 -15.6991 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10.0002 10.3183 10.3350 10.3673 10.3858 k = 0.0000 0.0000 0.1531 ( 43711 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7602 -18.7602 -18.7590 -18.7590 -18.7589 -18.7589 -18.7586 -18.7586 -18.7562 -18.7562 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5859 -18.5846 -18.5846 -18.5843 -18.5843 -18.5822 -18.5822 -18.5821 -18.5820 -18.5800 -18.5799 -18.5793 -18.5793 -18.5791 -18.5791 -18.5777 -18.5777 -18.5775 -18.5775 -18.5774 -18.5774 -18.5754 -18.5754 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6981 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10.3257 10.3305 10.3348 10.3398 k = 0.0000 0.0000 0.0306 ( 43805 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6682 -46.6682 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7603 -18.7603 -18.7590 -18.7590 -18.7589 -18.7589 -18.7588 -18.7588 -18.7562 -18.7562 -18.7128 -18.7128 -18.7127 -18.7127 -18.7126 -18.7126 -18.7124 -18.7124 -18.5860 -18.5860 -18.5845 -18.5845 -18.5845 -18.5845 -18.5822 -18.5822 -18.5822 -18.5822 -18.5798 -18.5798 -18.5792 -18.5792 -18.5792 -18.5792 -18.5779 -18.5779 -18.5775 -18.5775 -18.5775 -18.5775 -18.5753 -18.5753 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7195 -15.7195 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6981 -15.6981 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4.4194 4.4194 4.5331 4.5331 4.5332 4.5332 4.9012 4.9012 5.0198 5.0198 5.0198 5.0198 5.1928 5.1928 5.1928 5.1928 5.2583 5.2583 5.4337 5.4337 5.4338 5.4338 6.6936 6.6936 6.6937 6.6937 6.7473 6.7473 6.7473 6.7473 6.8055 6.8055 6.8291 6.8291 7.4756 7.4756 7.4756 7.4756 7.4794 7.4794 8.2225 8.2225 8.3507 8.3507 8.3507 8.3507 8.4585 8.4585 8.5224 8.5224 8.5224 8.5224 8.7551 8.7551 9.0166 9.0166 9.0166 9.0166 9.0652 9.0652 9.3885 9.3885 9.3885 9.3885 9.6437 9.6437 9.6587 9.6587 9.6587 9.6587 10.0215 10.0215 10.3188 10.3188 10.3188 10.3188 k = 0.0000 0.0000 0.0000 ( 43923 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6682 -46.6682 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7603 -18.7603 -18.7590 -18.7590 -18.7590 -18.7590 -18.7588 -18.7588 -18.7562 -18.7562 -18.7129 -18.7129 -18.7127 -18.7127 -18.7126 -18.7126 -18.7125 -18.7125 -18.5860 -18.5860 -18.5846 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10.0176 10.3202 10.3221 10.3221 10.3243 k = 0.0200 0.0283 0.0490 ( 43767 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7603 -18.7603 -18.7590 -18.7590 -18.7589 -18.7589 -18.7588 -18.7588 -18.7562 -18.7562 -18.7128 -18.7128 -18.7127 -18.7127 -18.7126 -18.7126 -18.7124 -18.7124 -18.5860 -18.5860 -18.5845 -18.5845 -18.5845 -18.5845 -18.5822 -18.5822 -18.5822 -18.5822 -18.5798 -18.5798 -18.5792 -18.5792 -18.5792 -18.5792 -18.5778 -18.5778 -18.5775 -18.5775 -18.5775 -18.5775 -18.5754 -18.5754 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7195 -15.7195 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6981 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9.9452 10.3795 10.3795 10.3838 10.4071 k = 0.0600 0.0849 0.1470 ( 43693 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7603 -18.7603 -18.7590 -18.7590 -18.7588 -18.7588 -18.7586 -18.7586 -18.7563 -18.7563 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5859 -18.5847 -18.5846 -18.5842 -18.5842 -18.5822 -18.5822 -18.5821 -18.5820 -18.5800 -18.5800 -18.5793 -18.5793 -18.5791 -18.5791 -18.5777 -18.5777 -18.5774 -18.5774 -18.5774 -18.5774 -18.5754 -18.5754 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6981 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10.0900 10.1065 10.2664 10.2664 10.4357 10.4374 k = 0.1000 0.1414 0.2449 ( 43717 PWs) bands (ev): -46.7131 -46.7131 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7604 -18.7604 -18.7592 -18.7592 -18.7586 -18.7585 -18.7584 -18.7584 -18.7564 -18.7564 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5859 -18.5849 -18.5849 -18.5839 -18.5839 -18.5823 -18.5823 -18.5819 -18.5818 -18.5803 -18.5803 -18.5795 -18.5795 -18.5790 -18.5790 -18.5776 -18.5776 -18.5773 -18.5773 -18.5772 -18.5772 -18.5756 -18.5756 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7184 -15.6991 -15.6991 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10.1547 10.1879 10.4016 10.4016 10.4019 10.4565 k = 0.1400 0.1980 0.3429 ( 43681 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7605 -18.7605 -18.7604 -18.7604 -18.7594 -18.7594 -18.7582 -18.7582 -18.7581 -18.7581 -18.7566 -18.7566 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5859 -18.5858 -18.5852 -18.5852 -18.5835 -18.5835 -18.5824 -18.5824 -18.5818 -18.5817 -18.5807 -18.5807 -18.5796 -18.5796 -18.5788 -18.5788 -18.5777 -18.5777 -18.5771 -18.5771 -18.5770 -18.5770 -18.5758 -18.5758 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 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10.0819 10.0819 10.0842 10.3636 10.3636 10.3700 10.4418 k = 0.1800 0.2546 0.4409 ( 43681 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7605 -18.7605 -18.7604 -18.7604 -18.7597 -18.7596 -18.7579 -18.7579 -18.7579 -18.7578 -18.7569 -18.7569 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5858 -18.5858 -18.5854 -18.5854 -18.5831 -18.5831 -18.5824 -18.5824 -18.5817 -18.5816 -18.5810 -18.5810 -18.5797 -18.5797 -18.5785 -18.5785 -18.5778 -18.5778 -18.5769 -18.5769 -18.5768 -18.5768 -18.5761 -18.5761 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 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7.7597 7.9153 7.9153 8.0426 8.0523 8.0523 8.0582 8.1176 8.1176 8.2079 8.2079 8.2747 8.2948 8.2948 8.3057 8.5713 8.5867 8.5914 8.5914 8.8597 8.8597 9.0333 9.0411 9.0411 9.0412 9.3360 9.3360 9.4993 9.4993 9.5452 9.5612 9.5613 9.5697 10.1415 10.1415 10.1604 10.1722 10.2033 10.2033 10.3805 10.3805 10.3958 10.4729 k = 0.2100 0.2970 0.5144 ( 43669 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7603 -18.7603 -18.7599 -18.7599 -18.7578 -18.7577 -18.7577 -18.7577 -18.7572 -18.7572 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5857 -18.5857 -18.5855 -18.5855 -18.5830 -18.5830 -18.5824 -18.5824 -18.5816 -18.5815 -18.5813 -18.5813 -18.5798 -18.5798 -18.5784 -18.5784 -18.5780 -18.5780 -18.5767 -18.5767 -18.5767 -18.5767 -18.5763 -18.5763 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 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10.2144 10.2188 10.2575 10.2575 10.3807 10.3807 10.4112 10.4686 k = 0.2200 0.3111 0.5389 ( 43645 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7603 -18.7603 -18.7600 -18.7600 -18.7577 -18.7577 -18.7576 -18.7576 -18.7572 -18.7572 -18.7127 -18.7127 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5857 -18.5857 -18.5856 -18.5856 -18.5830 -18.5829 -18.5823 -18.5823 -18.5815 -18.5815 -18.5813 -18.5813 -18.5798 -18.5798 -18.5783 -18.5783 -18.5780 -18.5780 -18.5767 -18.5767 -18.5766 -18.5766 -18.5763 -18.5763 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7251 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 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7.5407 7.5407 7.6347 7.6347 7.7750 7.7750 8.1564 8.1564 8.1881 8.2025 8.2366 8.2366 8.2828 8.2828 8.2846 8.2847 8.3901 8.3901 8.4800 8.4833 8.5059 8.5059 8.8766 8.8766 8.8924 8.8927 8.8978 8.8978 9.4195 9.4195 9.4219 9.4268 9.4295 9.4295 9.5589 9.5589 10.2952 10.2952 10.3210 10.3227 10.3275 10.3276 10.4572 10.4572 10.4601 10.4819 k = 0.2500 0.3536 0.6124 ( 43564 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7601 -18.7601 -18.7601 -18.7601 -18.7575 -18.7575 -18.7575 -18.7575 -18.7574 -18.7574 -18.7127 -18.7127 -18.7126 -18.7126 -18.7125 -18.7125 -18.7124 -18.7124 -18.5856 -18.5856 -18.5856 -18.5856 -18.5829 -18.5829 -18.5823 -18.5823 -18.5814 -18.5814 -18.5814 -18.5814 -18.5798 -18.5798 -18.5781 -18.5781 -18.5781 -18.5781 -18.5765 -18.5765 -18.5765 -18.5765 -18.5765 -18.5765 -18.5343 -18.5343 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9.5616 10.3088 10.3088 10.3268 10.3268 10.3268 10.3268 10.4740 10.4740 10.4740 10.4740 k = 0.2500 0.3536 0.6124 ( 43564 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7603 -18.7603 -18.7601 -18.7601 -18.7601 -18.7601 -18.7575 -18.7575 -18.7575 -18.7575 -18.7574 -18.7574 -18.7127 -18.7127 -18.7126 -18.7126 -18.7125 -18.7125 -18.7124 -18.7124 -18.5856 -18.5856 -18.5856 -18.5856 -18.5829 -18.5829 -18.5823 -18.5823 -18.5814 -18.5814 -18.5814 -18.5814 -18.5798 -18.5798 -18.5781 -18.5781 -18.5781 -18.5781 -18.5765 -18.5765 -18.5765 -18.5765 -18.5765 -18.5765 -18.5343 -18.5343 -18.5343 -18.5343 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7253 -15.7253 -15.7251 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 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7.4469 7.5707 7.5830 7.6341 7.6341 7.7887 7.7887 8.0968 8.1185 8.1185 8.1216 8.2460 8.2527 8.2706 8.2706 8.3034 8.3034 8.4400 8.4473 8.4626 8.4626 8.5725 8.5725 8.8562 8.8562 8.9068 8.9068 8.9168 8.9209 9.3900 9.3900 9.4450 9.4450 9.4528 9.4621 9.5497 9.5497 10.2666 10.2667 10.2710 10.2801 10.3409 10.3409 10.4374 10.4392 10.4591 10.4591 k = 0.2800 0.2687 0.6124 ( 43660 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7605 -18.7605 -18.7601 -18.7601 -18.7600 -18.7600 -18.7578 -18.7578 -18.7574 -18.7574 -18.7574 -18.7574 -18.7128 -18.7127 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5856 -18.5856 -18.5856 -18.5856 -18.5830 -18.5830 -18.5823 -18.5823 -18.5815 -18.5814 -18.5814 -18.5814 -18.5798 -18.5798 -18.5783 -18.5783 -18.5780 -18.5780 -18.5767 -18.5767 -18.5765 -18.5765 -18.5764 -18.5764 -18.5343 -18.5343 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9.5374 10.2220 10.2229 10.2229 10.2371 10.3376 10.3376 10.4060 10.4116 10.4380 10.4380 k = 0.2900 0.2404 0.6124 ( 43678 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7606 -18.7606 -18.7601 -18.7601 -18.7600 -18.7600 -18.7579 -18.7579 -18.7574 -18.7574 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5856 -18.5856 -18.5856 -18.5856 -18.5830 -18.5830 -18.5824 -18.5824 -18.5815 -18.5814 -18.5814 -18.5814 -18.5798 -18.5798 -18.5784 -18.5784 -18.5780 -18.5780 -18.5768 -18.5768 -18.5765 -18.5765 -18.5764 -18.5764 -18.5344 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7251 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 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7.2437 7.5230 7.5582 7.5900 7.5900 7.8047 7.8135 7.8135 7.8293 7.9050 7.9050 8.2483 8.3040 8.3333 8.3333 8.4184 8.4184 8.5265 8.5444 8.5612 8.5612 8.7820 8.7820 8.8510 8.8510 9.0002 9.0002 9.0087 9.0301 9.2884 9.2884 9.3999 9.3999 9.5829 9.5829 9.5869 9.6120 10.0641 10.0687 10.0687 10.0880 10.2158 10.2158 10.3059 10.3175 10.3456 10.3456 k = 0.3200 0.1556 0.6124 ( 43747 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7608 -18.7608 -18.7600 -18.7600 -18.7598 -18.7598 -18.7581 -18.7581 -18.7574 -18.7574 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5856 -18.5856 -18.5832 -18.5832 -18.5824 -18.5824 -18.5815 -18.5815 -18.5813 -18.5813 -18.5797 -18.5797 -18.5785 -18.5785 -18.5779 -18.5778 -18.5770 -18.5770 -18.5764 -18.5764 -18.5764 -18.5764 -18.5344 -18.5344 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9.6512 10.0211 10.0248 10.0248 10.0438 10.1473 10.1474 10.2752 10.2872 10.3149 10.3149 k = 0.3300 0.1273 0.6124 ( 43741 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7609 -18.7609 -18.7599 -18.7599 -18.7598 -18.7598 -18.7582 -18.7582 -18.7573 -18.7573 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5855 -18.5855 -18.5833 -18.5833 -18.5824 -18.5824 -18.5815 -18.5815 -18.5813 -18.5813 -18.5797 -18.5797 -18.5786 -18.5786 -18.5778 -18.5778 -18.5771 -18.5771 -18.5764 -18.5764 -18.5764 -18.5764 -18.5344 -18.5344 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 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7.3977 7.4500 7.4783 7.4784 7.6930 7.7129 7.7129 7.7355 7.9916 7.9916 8.2894 8.3534 8.3534 8.3586 8.4054 8.4054 8.5994 8.6328 8.6689 8.6689 8.9642 8.9642 9.0270 9.0270 9.0642 9.0642 9.0719 9.1004 9.1300 9.1300 9.1617 9.1617 9.6725 9.6725 9.7013 9.7379 9.9405 9.9405 9.9424 9.9432 9.9784 9.9784 10.2336 10.2430 10.2576 10.2576 k = 0.3600 0.0424 0.6124 ( 43744 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7611 -18.7611 -18.7597 -18.7597 -18.7596 -18.7596 -18.7584 -18.7584 -18.7573 -18.7573 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5854 -18.5854 -18.5836 -18.5836 -18.5822 -18.5822 -18.5816 -18.5815 -18.5812 -18.5812 -18.5796 -18.5796 -18.5787 -18.5787 -18.5777 -18.5777 -18.5772 -18.5772 -18.5764 -18.5764 -18.5763 -18.5763 -18.5344 -18.5344 -18.5344 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9.9178 9.9222 9.9222 9.9302 9.9494 9.9494 10.2474 10.2562 10.2606 10.2606 k = 0.3700 0.0141 0.6124 ( 43732 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7611 -18.7611 -18.7596 -18.7596 -18.7595 -18.7595 -18.7585 -18.7585 -18.7573 -18.7573 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5854 -18.5854 -18.5837 -18.5837 -18.5822 -18.5822 -18.5816 -18.5815 -18.5812 -18.5812 -18.5795 -18.5795 -18.5787 -18.5787 -18.5777 -18.5776 -18.5772 -18.5772 -18.5764 -18.5764 -18.5763 -18.5763 -18.5344 -18.5344 -18.5344 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 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9.9022 9.9225 9.9543 9.9543 9.9606 10.2957 10.2958 10.3763 10.3763 k = 0.4100-0.0990 0.6124 ( 43741 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7614 -18.7614 -18.7594 -18.7594 -18.7592 -18.7592 -18.7587 -18.7587 -18.7574 -18.7574 -18.7573 -18.7573 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5856 -18.5856 -18.5852 -18.5852 -18.5842 -18.5842 -18.5820 -18.5820 -18.5817 -18.5816 -18.5811 -18.5811 -18.5793 -18.5793 -18.5787 -18.5787 -18.5775 -18.5775 -18.5773 -18.5773 -18.5765 -18.5764 -18.5764 -18.5764 -18.5344 -18.5344 -18.5344 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7252 -15.7252 -15.7194 -15.7194 -15.7192 -15.7192 -15.7185 -15.7184 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9.9890 9.9958 10.0744 10.1522 10.1523 10.2691 10.2691 k = 0.4500-0.2121 0.6124 ( 43792 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7128 -46.7128 -46.7126 -46.7126 -46.6683 -46.6683 -46.6682 -46.6682 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7615 -18.7615 -18.7592 -18.7592 -18.7590 -18.7590 -18.7589 -18.7589 -18.7574 -18.7574 -18.7574 -18.7574 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5855 -18.5855 -18.5850 -18.5850 -18.5846 -18.5846 -18.5819 -18.5819 -18.5818 -18.5818 -18.5812 -18.5812 -18.5792 -18.5792 -18.5787 -18.5787 -18.5774 -18.5774 -18.5774 -18.5774 -18.5765 -18.5765 -18.5765 -18.5765 -18.5344 -18.5344 -18.5344 -18.5344 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7255 -15.7255 -15.7253 -15.7253 -15.7193 -15.7193 -15.7192 -15.7192 -15.7185 -15.7185 -15.6993 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9.5590 10.2961 10.2961 10.3187 10.3187 10.3303 10.3303 10.4578 10.4578 10.4796 10.4796 k = 0.2167 0.3064 0.6124 ( 43628 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7604 -18.7604 -18.7602 -18.7602 -18.7600 -18.7600 -18.7577 -18.7577 -18.7575 -18.7575 -18.7574 -18.7574 -18.7127 -18.7127 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5856 -18.5856 -18.5856 -18.5856 -18.5829 -18.5829 -18.5823 -18.5823 -18.5815 -18.5815 -18.5814 -18.5814 -18.5798 -18.5798 -18.5783 -18.5782 -18.5781 -18.5781 -18.5767 -18.5767 -18.5765 -18.5765 -18.5764 -18.5764 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5339 -18.5339 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7251 -15.7251 -15.7194 -15.7194 -15.7193 -15.7193 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3.2419 3.4602 3.4602 4.0547 4.0547 4.1890 4.1890 4.2850 4.2850 4.5681 4.5681 4.6078 4.6078 4.6530 4.6530 4.8033 4.8033 4.8449 4.8449 4.9344 4.9344 4.9833 4.9833 5.0033 5.0033 5.4636 5.4636 5.5178 5.5178 6.3912 6.3912 6.5661 6.5661 6.6959 6.6959 7.3892 7.3892 7.5637 7.5637 7.6768 7.6769 7.8136 7.8136 8.1051 8.1051 8.1294 8.1294 8.1482 8.1482 8.1988 8.1988 8.3521 8.3521 8.3772 8.3772 8.5474 8.5474 8.6187 8.6187 8.8771 8.8771 8.9080 8.9080 8.9390 8.9390 9.3985 9.3985 9.4357 9.4357 9.4878 9.4878 9.5424 9.5424 10.2333 10.2333 10.2632 10.2632 10.3292 10.3292 10.3806 10.3806 10.4372 10.4372 k = 0.1833 0.2593 0.6124 ( 43646 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7605 -18.7605 -18.7602 -18.7602 -18.7599 -18.7599 -18.7578 -18.7578 -18.7575 -18.7575 -18.7573 -18.7573 -18.7127 -18.7127 -18.7126 -18.7126 -18.7126 -18.7126 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9.5945 10.1573 10.1573 10.1778 10.1778 10.2702 10.2702 10.3408 10.3408 10.4017 10.4018 k = 0.1500 0.2121 0.6124 ( 43686 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7606 -18.7606 -18.7602 -18.7602 -18.7598 -18.7598 -18.7580 -18.7580 -18.7575 -18.7575 -18.7572 -18.7572 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7124 -18.5857 -18.5857 -18.5856 -18.5856 -18.5830 -18.5830 -18.5825 -18.5825 -18.5814 -18.5814 -18.5813 -18.5813 -18.5798 -18.5797 -18.5785 -18.5785 -18.5779 -18.5779 -18.5769 -18.5769 -18.5765 -18.5765 -18.5763 -18.5763 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1140 -16.1140 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 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3.2790 3.5546 3.5546 3.8729 3.8729 4.2040 4.2040 4.3109 4.3109 4.4541 4.4541 4.5529 4.5529 4.5705 4.5705 4.7642 4.7642 4.9725 4.9725 5.0908 5.0908 5.1012 5.1013 5.1747 5.1748 5.3110 5.3110 5.5229 5.5229 6.2624 6.2624 6.6539 6.6540 6.8765 6.8765 7.1315 7.1315 7.5557 7.5557 7.7010 7.7010 7.8571 7.8571 7.8959 7.8959 7.9180 7.9180 8.0833 8.0833 8.1462 8.1462 8.4295 8.4295 8.4601 8.4601 8.5323 8.5323 8.8644 8.8644 8.8943 8.8943 9.0233 9.0233 9.1197 9.1197 9.3415 9.3415 9.4152 9.4152 9.5365 9.5365 9.6925 9.6925 10.0476 10.0476 10.1224 10.1224 10.1859 10.1859 10.3224 10.3225 10.3642 10.3643 k = 0.1167 0.1650 0.6124 ( 43710 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7602 -18.7602 -18.7596 -18.7596 -18.7582 -18.7582 -18.7575 -18.7575 -18.7571 -18.7571 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 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7.0835 7.5399 7.5399 7.6633 7.6633 7.8144 7.8144 7.8660 7.8660 7.8996 7.8997 8.1043 8.1043 8.1754 8.1754 8.4391 8.4391 8.4643 8.4643 8.5202 8.5202 8.8702 8.8702 8.9527 8.9527 9.0437 9.0437 9.1849 9.1849 9.3288 9.3288 9.3842 9.3842 9.5652 9.5652 9.7396 9.7396 9.9856 9.9856 10.1035 10.1035 10.1489 10.1489 10.3114 10.3114 10.3431 10.3431 k = 0.1000 0.1414 0.6124 ( 43692 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7602 -18.7602 -18.7595 -18.7595 -18.7583 -18.7583 -18.7575 -18.7575 -18.7570 -18.7570 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7124 -18.5857 -18.5857 -18.5855 -18.5855 -18.5831 -18.5830 -18.5827 -18.5827 -18.5814 -18.5814 -18.5812 -18.5812 -18.5797 -18.5797 -18.5786 -18.5786 -18.5777 -18.5777 -18.5771 -18.5771 -18.5765 -18.5765 -18.5762 -18.5762 -18.5343 -18.5343 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9.7821 9.9223 9.9223 10.0842 10.0842 10.1222 10.1222 10.2975 10.2975 10.3209 10.3209 k = 0.0833 0.1179 0.6124 ( 43698 PWs) bands (ev): -46.7130 -46.7130 -46.7129 -46.7129 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7127 -46.7127 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7607 -18.7607 -18.7602 -18.7602 -18.7594 -18.7594 -18.7584 -18.7584 -18.7575 -18.7575 -18.7570 -18.7570 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5855 -18.5855 -18.5831 -18.5831 -18.5827 -18.5827 -18.5813 -18.5813 -18.5812 -18.5812 -18.5797 -18.5796 -18.5787 -18.5787 -18.5777 -18.5777 -18.5772 -18.5772 -18.5765 -18.5765 -18.5761 -18.5761 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 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7.3712 7.3712 7.4673 7.4673 7.7797 7.7797 7.8143 7.8143 7.8507 7.8507 8.1618 8.1618 8.2930 8.2930 8.4193 8.4194 8.4979 8.4979 8.5356 8.5357 8.9456 8.9456 9.0895 9.0895 9.1205 9.1205 9.2457 9.2457 9.2738 9.2738 9.4229 9.4229 9.6755 9.6755 9.7441 9.7441 9.8657 9.8657 10.0373 10.0373 10.1142 10.1142 10.2248 10.2248 10.2668 10.2669 k = 0.0333 0.0471 0.6124 ( 43702 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7608 -18.7608 -18.7602 -18.7602 -18.7591 -18.7591 -18.7587 -18.7587 -18.7575 -18.7575 -18.7570 -18.7570 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5857 -18.5857 -18.5855 -18.5855 -18.5831 -18.5831 -18.5828 -18.5828 -18.5813 -18.5813 -18.5811 -18.5811 -18.5796 -18.5796 -18.5788 -18.5788 -18.5776 -18.5776 -18.5773 -18.5773 -18.5765 -18.5765 -18.5761 -18.5761 -18.5343 -18.5343 -18.5343 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9.8705 9.8705 10.0414 10.0414 10.1209 10.1209 10.2027 10.2027 10.2485 10.2486 k = 0.0167 0.0236 0.6124 ( 43710 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7608 -18.7608 -18.7602 -18.7602 -18.7590 -18.7590 -18.7588 -18.7588 -18.7575 -18.7575 -18.7570 -18.7570 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7125 -18.7125 -18.5856 -18.5856 -18.5855 -18.5855 -18.5831 -18.5830 -18.5829 -18.5829 -18.5813 -18.5813 -18.5811 -18.5811 -18.5796 -18.5796 -18.5788 -18.5788 -18.5775 -18.5775 -18.5774 -18.5774 -18.5766 -18.5766 -18.5761 -18.5761 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6982 -15.6982 -15.6980 -15.6980 -15.6885 -15.6885 -15.6691 -15.6690 -15.6637 -15.6637 -15.6627 -15.6627 -15.6626 -15.6626 -15.6588 -15.6588 -15.6585 -15.6585 -15.6433 -15.6433 -15.6377 -15.6377 -15.6376 -15.6376 -15.6263 -15.6263 -15.6262 -15.6262 -15.6214 -15.6214 -15.6212 -15.6212 -15.6146 -15.6146 -15.6145 -15.6145 -14.7515 -14.7515 -14.7512 -14.7512 -14.7171 -14.7171 -14.7089 -14.7089 -14.7054 -14.7054 -14.7051 -14.7051 -14.6953 -14.6953 -14.6950 -14.6950 -14.6889 -14.6889 -14.6779 -14.6779 -14.6662 -14.6662 -14.6364 -14.6364 -14.6363 -14.6363 -14.6354 -14.6354 -14.6254 -14.6254 -14.6253 -14.6253 -14.6217 -14.6217 -14.6193 -14.6193 -14.6192 -14.6192 -14.5945 -14.5945 -14.5873 -14.5873 -14.5872 -14.5872 -14.5739 -14.5739 -14.5737 -14.5737 -14.5624 -14.5624 -14.5623 -14.5623 -14.5450 -14.5450 -14.5408 -14.5408 -14.5390 -14.5390 -14.5365 -14.5365 -14.5363 -14.5363 -14.5272 -14.5272 -14.5270 -14.5270 -14.5228 -14.5228 -14.5096 -14.5096 -14.5096 -14.5096 -3.4078 -3.4078 -2.8018 -2.8018 -2.6985 -2.6985 -2.6701 -2.6701 -1.2930 -1.2930 -1.1997 -1.1997 -0.5679 -0.5679 -0.4115 -0.4115 -0.4081 -0.4081 0.9894 0.9894 1.1229 1.1229 1.2079 1.2079 2.6684 2.6684 3.0304 3.0304 3.2673 3.2674 3.3996 3.3996 3.6254 3.6254 3.7788 3.7788 4.1596 4.1596 4.1945 4.1945 4.3378 4.3378 4.5452 4.5452 4.6184 4.6184 4.7617 4.7617 4.9736 4.9736 5.1173 5.1173 5.2381 5.2381 5.2944 5.2944 5.3736 5.3736 5.5494 5.5494 6.2794 6.2794 6.7618 6.7618 6.8108 6.8108 7.1117 7.1117 7.2970 7.2970 7.4333 7.4333 7.7705 7.7705 7.8075 7.8075 7.8517 7.8517 8.1715 8.1715 8.3005 8.3005 8.4102 8.4102 8.4960 8.4960 8.5830 8.5830 9.0068 9.0068 9.0969 9.0969 9.1382 9.1382 9.2113 9.2113 9.2498 9.2498 9.4672 9.4672 9.6775 9.6775 9.7110 9.7110 9.8702 9.8702 10.0495 10.0495 10.1269 10.1269 10.1885 10.1885 10.2352 10.2352 k = 0.0000 0.0000 0.6124 ( 43682 PWs) bands (ev): -46.7130 -46.7130 -46.7130 -46.7130 -46.7129 -46.7129 -46.7128 -46.7128 -46.7127 -46.7127 -46.7126 -46.7126 -46.6683 -46.6683 -46.6681 -46.6681 -46.6681 -46.6681 -46.6680 -46.6680 -35.1817 -35.1817 -18.7608 -18.7608 -18.7602 -18.7602 -18.7590 -18.7590 -18.7588 -18.7588 -18.7575 -18.7575 -18.7570 -18.7570 -18.7128 -18.7128 -18.7126 -18.7126 -18.7126 -18.7126 -18.7124 -18.7124 -18.5856 -18.5856 -18.5855 -18.5855 -18.5830 -18.5830 -18.5829 -18.5829 -18.5813 -18.5813 -18.5811 -18.5811 -18.5796 -18.5796 -18.5788 -18.5788 -18.5775 -18.5775 -18.5774 -18.5774 -18.5765 -18.5765 -18.5761 -18.5761 -18.5343 -18.5343 -18.5343 -18.5343 -18.5342 -18.5342 -18.5341 -18.5341 -18.5341 -18.5341 -18.5340 -18.5340 -18.5340 -18.5340 -18.5339 -18.5339 -16.4818 -16.4818 -16.1141 -16.1141 -16.1140 -16.1140 -15.7254 -15.7254 -15.7252 -15.7252 -15.7194 -15.7194 -15.7193 -15.7193 -15.7185 -15.7185 -15.6991 -15.6991 -15.6982 -15.6982 -15.6980 -15.6980 -15.6885 -15.6885 -15.6690 -15.6690 -15.6637 -15.6637 -15.6627 -15.6627 -15.6625 -15.6625 -15.6588 -15.6588 -15.6585 -15.6585 -15.6433 -15.6433 -15.6377 -15.6377 -15.6376 -15.6376 -15.6263 -15.6263 -15.6262 -15.6262 -15.6214 -15.6214 -15.6212 -15.6212 -15.6146 -15.6146 -15.6145 -15.6145 -14.7514 -14.7514 -14.7512 -14.7512 -14.7171 -14.7171 -14.7089 -14.7089 -14.7053 -14.7053 -14.7050 -14.7050 -14.6953 -14.6953 -14.6950 -14.6950 -14.6888 -14.6888 -14.6778 -14.6778 -14.6662 -14.6662 -14.6364 -14.6364 -14.6363 -14.6363 -14.6354 -14.6354 -14.6254 -14.6254 -14.6253 -14.6253 -14.6217 -14.6217 -14.6193 -14.6193 -14.6192 -14.6192 -14.5945 -14.5945 -14.5873 -14.5873 -14.5872 -14.5872 -14.5739 -14.5739 -14.5737 -14.5737 -14.5624 -14.5624 -14.5623 -14.5623 -14.5450 -14.5450 -14.5408 -14.5408 -14.5390 -14.5390 -14.5365 -14.5365 -14.5363 -14.5363 -14.5272 -14.5272 -14.5270 -14.5270 -14.5228 -14.5228 -14.5096 -14.5096 -14.5096 -14.5096 -3.4079 -3.4079 -2.8021 -2.8021 -2.6980 -2.6980 -2.6697 -2.6697 -1.2940 -1.2940 -1.1997 -1.1997 -0.5683 -0.5683 -0.4110 -0.4110 -0.4073 -0.4073 0.9887 0.9887 1.1230 1.1230 1.2083 1.2083 2.6684 2.6684 3.0282 3.0282 3.2687 3.2687 3.4040 3.4040 3.6196 3.6196 3.7841 3.7841 4.1570 4.1570 4.1922 4.1922 4.3358 4.3358 4.5449 4.5449 4.6202 4.6202 4.7620 4.7620 4.9697 4.9697 5.1188 5.1188 5.2404 5.2404 5.2964 5.2964 5.3763 5.3763 5.5504 5.5504 6.2825 6.2825 6.7630 6.7630 6.8073 6.8073 7.1147 7.1147 7.2868 7.2868 7.4289 7.4289 7.7691 7.7691 7.8068 7.8068 7.8522 7.8522 8.1726 8.1726 8.3008 8.3008 8.4092 8.4092 8.4957 8.4957 8.5899 8.5899 9.0201 9.0201 9.0970 9.0970 9.1398 9.1398 9.1996 9.1996 9.2500 9.2500 9.4727 9.4727 9.6692 9.6692 9.7156 9.7156 9.8695 9.8695 10.0533 10.0533 10.1293 10.1293 10.1837 10.1837 10.2302 10.2302 Writing output data file Na10CaSn12.save init_run : 2.64s CPU 1.75s WALL ( 1 calls) electrons : 5797.94s CPU 5443.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.27s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 5797.92s CPU 5443.33s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.05s CPU 0.03s WALL ( 1 calls) newd : 1.16s CPU 0.74s WALL ( 1 calls) Called by c_bands: init_us_2 : 2.12s CPU 1.37s WALL ( 140 calls) cegterg : 5304.17s CPU 4974.92s WALL ( 142 calls) Called by sum_band: Called by *egterg: h_psi : 2104.10s CPU 1634.62s WALL ( 2984 calls) s_psi : 239.71s CPU 239.98s WALL ( 2984 calls) g_psi : 9.94s CPU 10.09s WALL ( 2702 calls) cdiaghg : 1880.01s CPU 1919.42s WALL ( 2842 calls) cegterg:over : 523.48s CPU 523.77s WALL ( 2702 calls) cegterg:upda : 450.98s CPU 475.99s WALL ( 2702 calls) cegterg:last : 282.21s CPU 282.42s WALL ( 422 calls) cdiaghg:chol : 127.14s CPU 130.19s WALL ( 2842 calls) cdiaghg:inve : 104.05s CPU 105.80s WALL ( 2842 calls) cdiaghg:para : 261.22s CPU 265.86s WALL ( 5684 calls) Called by h_psi: h_psi:vloc : 1641.53s CPU 1169.51s WALL ( 2984 calls) h_psi:vnl : 444.69s CPU 447.93s WALL ( 2984 calls) add_vuspsi : 222.88s CPU 225.93s WALL ( 2984 calls) General routines calbec : 221.77s CPU 221.99s WALL ( 2984 calls) fft : 0.10s CPU 0.05s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 1554.94s CPU 1082.87s WALL ( 1982716 calls) interpolate : 0.05s CPU 0.03s WALL ( 4 calls) davcio : 3.98s CPU 135.80s WALL ( 280 calls) Parallel routines fft_scatter : 303.46s CPU 299.59s WALL ( 1982739 calls) PWSCF : 1h43m CPU 1h41m WALL This run was terminated on: 13:59:41 7Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=