Program PWSCF v.5.1.1 starts on 28Aug2015 at 18:19:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./FeSi.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 780 527 84 Max 29 22 7 785 538 91 Sum 1353 1049 305 37529 25533 4139 bravais-lattice index = 14 lattice parameter (alat) = 8.4584 a.u. unit-cell volume = 605.1552 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.458414 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 Cartesian axes number of k points= 275 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0036364 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0036364 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0036364 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0036364 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0036364 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0036364 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0036364 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0036364 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0036364 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0036364 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0036364 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0036364 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0036364 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0036364 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0036364 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0036364 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0036364 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0036364 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0036364 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0036364 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0036364 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0036364 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0036364 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0036364 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0036364 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0036364 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0036364 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0036364 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0036364 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0036364 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0036364 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0036364 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0036364 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0036364 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0036364 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0036364 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0036364 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0036364 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0036364 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0036364 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0036364 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0036364 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0036364 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0036364 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0036364 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0036364 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0036364 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0036364 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0036364 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0036364 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0036364 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0036364 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0036364 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0036364 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0036364 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0036364 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0036364 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0036364 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0036364 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0036364 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0036364 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0036364 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0036364 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0036364 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0036364 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0036364 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0036364 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0036364 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0036364 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0036364 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 76) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0036364 k( 77) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0036364 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0036364 k( 79) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0036364 k( 80) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0036364 k( 81) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0036364 k( 82) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0036364 k( 83) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0036364 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0036364 k( 85) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0036364 k( 86) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0036364 k( 87) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0036364 k( 88) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0036364 k( 89) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0036364 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0036364 k( 91) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0036364 k( 92) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0036364 k( 93) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0036364 k( 94) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0036364 k( 95) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0036364 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0036364 k( 97) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0036364 k( 98) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0036364 k( 99) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0036364 k( 100) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0036364 k( 101) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0036364 k( 102) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0036364 k( 103) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0036364 k( 104) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0036364 k( 105) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0036364 k( 106) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0036364 k( 107) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0036364 k( 108) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0036364 k( 109) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0036364 k( 110) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0036364 k( 111) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0036364 k( 112) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0036364 k( 113) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0036364 k( 114) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0036364 k( 115) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0036364 k( 116) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0036364 k( 117) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0036364 k( 118) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0036364 k( 119) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0036364 k( 120) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0036364 k( 121) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0036364 k( 122) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0036364 k( 123) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0036364 k( 124) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0036364 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 127) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036364 k( 128) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036364 k( 129) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036364 k( 130) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036364 k( 131) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036364 k( 132) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036364 k( 133) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036364 k( 134) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036364 k( 135) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036364 k( 136) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036364 k( 137) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036364 k( 138) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036364 k( 139) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036364 k( 140) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036364 k( 141) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036364 k( 142) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036364 k( 143) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036364 k( 144) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036364 k( 145) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036364 k( 146) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036364 k( 147) = ( 0.1721312 0.1721311 0.1721311), wk = 0.0036364 k( 148) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036364 k( 149) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036364 k( 150) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036364 k( 151) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036364 k( 152) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036364 k( 153) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036364 k( 154) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036364 k( 155) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036364 k( 156) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036364 k( 157) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036364 k( 158) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036364 k( 159) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036364 k( 160) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036364 k( 161) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036364 k( 162) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036364 k( 163) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036364 k( 164) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036364 k( 165) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036364 k( 166) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036364 k( 167) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036364 k( 168) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036364 k( 169) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036364 k( 170) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036364 k( 171) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036364 k( 172) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036364 k( 173) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036364 k( 174) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036364 k( 175) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036364 k( 176) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036364 k( 177) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036364 k( 178) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036364 k( 179) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036364 k( 180) = ( 0.4426230 0.4426229 0.4426229), wk = 0.0036364 k( 181) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036364 k( 182) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036364 k( 183) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036364 k( 184) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036364 k( 185) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036364 k( 186) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036364 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 189) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036364 k( 190) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036364 k( 191) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036364 k( 192) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036364 k( 193) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036364 k( 194) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036364 k( 195) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036364 k( 196) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036364 k( 197) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036364 k( 198) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036364 k( 199) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036364 k( 200) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036364 k( 201) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036364 k( 202) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036364 k( 203) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036364 k( 204) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036364 k( 205) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036364 k( 206) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036364 k( 207) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036364 k( 208) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036364 k( 209) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036364 k( 210) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036364 k( 211) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036364 k( 212) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036364 k( 213) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036364 k( 214) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036364 k( 215) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036364 k( 216) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036364 k( 217) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036364 k( 218) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036364 k( 219) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036364 k( 220) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036364 k( 221) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036364 k( 222) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036364 k( 223) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036364 k( 224) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036364 k( 225) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036364 k( 226) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036364 k( 227) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036364 k( 228) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036364 k( 229) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036364 k( 230) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036364 k( 231) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036364 k( 232) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036364 k( 233) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036364 k( 234) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036364 k( 235) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036364 k( 236) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036364 k( 237) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036364 k( 238) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0036364 k( 239) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0036364 k( 240) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036364 k( 241) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036364 k( 242) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036364 k( 243) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036364 k( 244) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036364 k( 245) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036364 k( 246) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036364 k( 247) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036364 k( 248) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036364 k( 249) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036364 k( 250) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036364 k( 251) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036364 k( 252) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036364 k( 253) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036364 k( 254) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036364 k( 255) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036364 k( 256) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036364 k( 257) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036364 k( 258) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036364 k( 259) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036364 k( 260) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036364 k( 261) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036364 k( 262) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036364 k( 263) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036364 k( 264) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036364 k( 265) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036364 k( 266) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036364 k( 267) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036364 k( 268) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036364 k( 269) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036364 k( 270) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036364 k( 271) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036364 k( 272) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036364 k( 273) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036364 k( 274) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036364 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0036364 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0036364 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0036364 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0036364 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0036364 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0036364 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0036364 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0036364 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0036364 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0036364 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0036364 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0036364 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0036364 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0036364 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0036364 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0036364 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0036364 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0036364 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0036364 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0036364 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0036364 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0036364 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0036364 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0036364 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0036364 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0036364 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0036364 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0036364 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0036364 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0036364 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0036364 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0036364 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0036364 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0036364 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0036364 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0036364 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0036364 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0036364 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0036364 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0036364 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0036364 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0036364 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0036364 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0036364 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0036364 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0036364 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0036364 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0036364 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0036364 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0036364 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0036364 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0036364 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0036364 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0036364 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0036364 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0036364 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0036364 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0036364 k( 62) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0036364 k( 63) = ( 0.3472222 0.5000000 0.0000000), wk = 0.0036364 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0036364 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0036364 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0036364 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0036364 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0036364 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0036364 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0036364 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0036364 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0036364 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0036364 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 76) = ( 0.4900000 0.4900000 0.0000000), wk = 0.0036364 k( 77) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0036364 k( 78) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0036364 k( 79) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0036364 k( 80) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0036364 k( 81) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0036364 k( 82) = ( 0.4300000 0.4300000 0.0000000), wk = 0.0036364 k( 83) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0036364 k( 84) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0036364 k( 85) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0036364 k( 86) = ( 0.3900000 0.3900000 0.0000000), wk = 0.0036364 k( 87) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0036364 k( 88) = ( 0.3700000 0.3700000 0.0000000), wk = 0.0036364 k( 89) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0036364 k( 90) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0036364 k( 91) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0036364 k( 92) = ( 0.3300000 0.3300000 0.0000000), wk = 0.0036364 k( 93) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0036364 k( 94) = ( 0.3100000 0.3100000 0.0000000), wk = 0.0036364 k( 95) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0036364 k( 96) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0036364 k( 97) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0036364 k( 98) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0036364 k( 99) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0036364 k( 100) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0036364 k( 101) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0036364 k( 102) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0036364 k( 103) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0036364 k( 104) = ( 0.2100000 0.2100000 0.0000000), wk = 0.0036364 k( 105) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0036364 k( 106) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0036364 k( 107) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0036364 k( 108) = ( 0.1700000 0.1700000 0.0000000), wk = 0.0036364 k( 109) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0036364 k( 110) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0036364 k( 111) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0036364 k( 112) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0036364 k( 113) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0036364 k( 114) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0036364 k( 115) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0036364 k( 116) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0036364 k( 117) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0036364 k( 118) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0036364 k( 119) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0036364 k( 120) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0036364 k( 121) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0036364 k( 122) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0036364 k( 123) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0036364 k( 124) = ( 0.0100000 0.0100000 0.0000000), wk = 0.0036364 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 127) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0036364 k( 128) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0036364 k( 129) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0036364 k( 130) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0036364 k( 131) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0036364 k( 132) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0036364 k( 133) = ( 0.0573770 0.0573770 0.0573770), wk = 0.0036364 k( 134) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0036364 k( 135) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0036364 k( 136) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0036364 k( 137) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0036364 k( 138) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0036364 k( 139) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0036364 k( 140) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0036364 k( 141) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0036364 k( 142) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0036364 k( 143) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0036364 k( 144) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0036364 k( 145) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0036364 k( 146) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0036364 k( 147) = ( 0.1721312 0.1721312 0.1721312), wk = 0.0036364 k( 148) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0036364 k( 149) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0036364 k( 150) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0036364 k( 151) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0036364 k( 152) = ( 0.2131147 0.2131147 0.2131147), wk = 0.0036364 k( 153) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0036364 k( 154) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0036364 k( 155) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0036364 k( 156) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0036364 k( 157) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0036364 k( 158) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0036364 k( 159) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0036364 k( 160) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0036364 k( 161) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0036364 k( 162) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0036364 k( 163) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0036364 k( 164) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0036364 k( 165) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0036364 k( 166) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0036364 k( 167) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0036364 k( 168) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0036364 k( 169) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0036364 k( 170) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0036364 k( 171) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0036364 k( 172) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0036364 k( 173) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0036364 k( 174) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0036364 k( 175) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0036364 k( 176) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0036364 k( 177) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0036364 k( 178) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0036364 k( 179) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0036364 k( 180) = ( 0.4426230 0.4426230 0.4426230), wk = 0.0036364 k( 181) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0036364 k( 182) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0036364 k( 183) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0036364 k( 184) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0036364 k( 185) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0036364 k( 186) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0036364 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 189) = ( 0.4900000 0.5000000 0.4900000), wk = 0.0036364 k( 190) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0036364 k( 191) = ( 0.4700000 0.5000000 0.4700000), wk = 0.0036364 k( 192) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0036364 k( 193) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0036364 k( 194) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0036364 k( 195) = ( 0.4300000 0.5000000 0.4300000), wk = 0.0036364 k( 196) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0036364 k( 197) = ( 0.4100000 0.5000000 0.4100000), wk = 0.0036364 k( 198) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0036364 k( 199) = ( 0.3900000 0.5000000 0.3900000), wk = 0.0036364 k( 200) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0036364 k( 201) = ( 0.3700000 0.5000000 0.3700000), wk = 0.0036364 k( 202) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0036364 k( 203) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0036364 k( 204) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0036364 k( 205) = ( 0.3300000 0.5000000 0.3300000), wk = 0.0036364 k( 206) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0036364 k( 207) = ( 0.3100000 0.5000000 0.3100000), wk = 0.0036364 k( 208) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0036364 k( 209) = ( 0.2900000 0.5000000 0.2900000), wk = 0.0036364 k( 210) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0036364 k( 211) = ( 0.2700000 0.5000000 0.2700000), wk = 0.0036364 k( 212) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0036364 k( 213) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0036364 k( 214) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0036364 k( 215) = ( 0.2300000 0.5000000 0.2300000), wk = 0.0036364 k( 216) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0036364 k( 217) = ( 0.2100000 0.5000000 0.2100000), wk = 0.0036364 k( 218) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0036364 k( 219) = ( 0.1900000 0.5000000 0.1900000), wk = 0.0036364 k( 220) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0036364 k( 221) = ( 0.1700000 0.5000000 0.1700000), wk = 0.0036364 k( 222) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0036364 k( 223) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0036364 k( 224) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0036364 k( 225) = ( 0.1300000 0.5000000 0.1300000), wk = 0.0036364 k( 226) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0036364 k( 227) = ( 0.1100000 0.5000000 0.1100000), wk = 0.0036364 k( 228) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0036364 k( 229) = ( 0.0900000 0.5000000 0.0900000), wk = 0.0036364 k( 230) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0036364 k( 231) = ( 0.0700000 0.5000000 0.0700000), wk = 0.0036364 k( 232) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0036364 k( 233) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0036364 k( 234) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0036364 k( 235) = ( 0.0300000 0.5000000 0.0300000), wk = 0.0036364 k( 236) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0036364 k( 237) = ( 0.0100000 0.5000000 0.0100000), wk = 0.0036364 k( 238) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0036364 k( 239) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 240) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0036364 k( 241) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0036364 k( 242) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0036364 k( 243) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0036364 k( 244) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0036364 k( 245) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0036364 k( 246) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0036364 k( 247) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0036364 k( 248) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0036364 k( 249) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0036364 k( 250) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0036364 k( 251) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0036364 k( 252) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0036364 k( 253) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0036364 k( 254) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0036364 k( 255) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0036364 k( 256) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0036364 k( 257) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0036364 k( 258) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0036364 k( 259) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0036364 k( 260) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0036364 k( 261) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0036364 k( 262) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0036364 k( 263) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0036364 k( 264) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0036364 k( 265) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0036364 k( 266) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0036364 k( 267) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0036364 k( 268) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0036364 k( 269) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0036364 k( 270) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0036364 k( 271) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0036364 k( 272) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0036364 k( 273) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0036364 k( 274) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0036364 k( 275) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 Dense grid: 37529 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 144, 58) NL pseudopotentials 0.21 Mb ( 72, 192) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 782) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 144, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.34 Mb ( 192, 2, 58) The potential is recalculated from file : ./FeSi.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.3 secs Computing kpt #: 2 total cpu time spent up to now is 47.9 secs Computing kpt #: 3 total cpu time spent up to now is 51.4 secs Computing kpt #: 4 total cpu time spent up to now is 54.5 secs Computing kpt #: 5 total cpu time spent up to now is 57.4 secs Computing kpt #: 6 total cpu time spent up to now is 60.3 secs Computing kpt #: 7 total cpu time spent up to now is 63.0 secs Computing kpt #: 8 total cpu time spent up to now is 65.8 secs Computing kpt #: 9 total cpu time spent up to now is 68.4 secs Computing kpt #: 10 total cpu time spent up to now is 71.1 secs Computing kpt #: 11 total cpu time spent up to now is 73.7 secs Computing kpt #: 12 total cpu time spent up to now is 76.5 secs Computing kpt #: 13 total cpu time spent up to now is 79.2 secs Computing kpt #: 14 total cpu time spent up to now is 82.1 secs Computing kpt #: 15 total cpu time spent up to now is 84.8 secs Computing kpt #: 16 total cpu time spent up to now is 87.4 secs Computing kpt #: 17 total cpu time spent up to now is 90.2 secs Computing kpt #: 18 total cpu time spent up to now is 92.8 secs Computing kpt #: 19 total cpu time spent up to now is 95.5 secs Computing kpt #: 20 total cpu time spent up to now is 98.1 secs Computing kpt #: 21 total cpu time spent up to now is 100.7 secs Computing kpt #: 22 total cpu time spent up to now is 103.4 secs Computing kpt #: 23 total cpu time spent up to now is 106.0 secs Computing kpt #: 24 total cpu time spent up to now is 108.6 secs Computing kpt #: 25 total cpu time spent up to now is 111.1 secs Computing kpt #: 26 total cpu time spent up to now is 113.8 secs Computing kpt #: 27 total cpu time spent up to now is 116.4 secs Computing kpt #: 28 total cpu time spent up to now is 119.0 secs Computing kpt #: 29 total cpu time spent up to now is 121.5 secs Computing kpt #: 30 total cpu time spent up to now is 124.1 secs Computing kpt #: 31 total cpu time spent up to now is 126.8 secs Computing kpt #: 32 total cpu time spent up to now is 129.5 secs Computing kpt #: 33 total cpu time spent up to now is 132.4 secs Computing kpt #: 34 total cpu time spent up to now is 135.2 secs Computing kpt #: 35 total cpu time spent up to now is 138.2 secs Computing kpt #: 36 total cpu time spent up to now is 141.1 secs Computing kpt #: 37 total cpu time spent up to now is 143.7 secs Computing kpt #: 38 total cpu time spent up to now is 146.4 secs Computing kpt #: 39 total cpu time spent up to now is 149.3 secs Computing kpt #: 40 total cpu time spent up to now is 152.2 secs Computing kpt #: 41 total cpu time spent up to now is 154.8 secs Computing kpt #: 42 total cpu time spent up to now is 157.7 secs Computing kpt #: 43 total cpu time spent up to now is 160.4 secs Computing kpt #: 44 total cpu time spent up to now is 163.1 secs Computing kpt #: 45 total cpu time spent up to now is 166.0 secs Computing kpt #: 46 total cpu time spent up to now is 168.9 secs Computing kpt #: 47 total cpu time spent up to now is 171.7 secs Computing kpt #: 48 total cpu time spent up to now is 174.6 secs Computing kpt #: 49 total cpu time spent up to now is 177.5 secs Computing kpt #: 50 total cpu time spent up to now is 180.4 secs Computing kpt #: 51 total cpu time spent up to now is 183.4 secs Computing kpt #: 52 total cpu time spent up to now is 186.3 secs Computing kpt #: 53 total cpu time spent up to now is 189.3 secs Computing kpt #: 54 total cpu time spent up to now is 192.3 secs Computing kpt #: 55 total cpu time spent up to now is 195.4 secs Computing kpt #: 56 total cpu time spent up to now is 198.6 secs Computing kpt #: 57 total cpu time spent up to now is 202.0 secs Computing kpt #: 58 total cpu time spent up to now is 205.4 secs Computing kpt #: 59 total cpu time spent up to now is 208.9 secs Computing kpt #: 60 total cpu time spent up to now is 212.4 secs Computing kpt #: 61 total cpu time spent up to now is 215.7 secs Computing kpt #: 62 total cpu time spent up to now is 218.9 secs Computing kpt #: 63 total cpu time spent up to now is 222.1 secs Computing kpt #: 64 total cpu time spent up to now is 225.3 secs Computing kpt #: 65 total cpu time spent up to now is 228.8 secs Computing kpt #: 66 total cpu time spent up to now is 232.0 secs Computing kpt #: 67 total cpu time spent up to now is 234.9 secs Computing kpt #: 68 total cpu time spent up to now is 237.9 secs Computing kpt #: 69 total cpu time spent up to now is 240.9 secs Computing kpt #: 70 total cpu time spent up to now is 243.8 secs Computing kpt #: 71 total cpu time spent up to now is 246.7 secs Computing kpt #: 72 total cpu time spent up to now is 249.7 secs Computing kpt #: 73 total cpu time spent up to now is 252.6 secs Computing kpt #: 74 total cpu time spent up to now is 255.4 secs Computing kpt #: 75 total cpu time spent up to now is 258.3 secs Computing kpt #: 76 total cpu time spent up to now is 261.2 secs Computing kpt #: 77 total cpu time spent up to now is 264.2 secs Computing kpt #: 78 total cpu time spent up to now is 266.9 secs Computing kpt #: 79 total cpu time spent up to now is 269.7 secs Computing kpt #: 80 total cpu time spent up to now is 272.4 secs Computing kpt #: 81 total cpu time spent up to now is 275.0 secs Computing kpt #: 82 total cpu time spent up to now is 277.6 secs Computing kpt #: 83 total cpu time spent up to now is 280.2 secs Computing kpt #: 84 total cpu time spent up to now is 282.8 secs Computing kpt #: 85 total cpu time spent up to now is 285.3 secs Computing kpt #: 86 total cpu time spent up to now is 287.9 secs Computing kpt #: 87 total cpu time spent up to now is 290.6 secs Computing kpt #: 88 total cpu time spent up to now is 293.2 secs Computing kpt #: 89 total cpu time spent up to now is 295.8 secs Computing kpt #: 90 total cpu time spent up to now is 298.5 secs Computing kpt #: 91 total cpu time spent up to now is 301.2 secs Computing kpt #: 92 total cpu time spent up to now is 304.0 secs Computing kpt #: 93 total cpu time spent up to now is 307.0 secs Computing kpt #: 94 total cpu time spent up to now is 309.9 secs Computing kpt #: 95 total cpu time spent up to now is 312.8 secs Computing kpt #: 96 total cpu time spent up to now is 315.7 secs Computing kpt #: 97 total cpu time spent up to now is 319.2 secs Computing kpt #: 98 total cpu time spent up to now is 322.0 secs Computing kpt #: 99 total cpu time spent up to now is 324.8 secs Computing kpt #: 100 total cpu time spent up to now is 327.8 secs Computing kpt #: 101 total cpu time spent up to now is 330.7 secs Computing kpt #: 102 total cpu time spent up to now is 333.7 secs Computing kpt #: 103 total cpu time spent up to now is 336.7 secs Computing kpt #: 104 total cpu time spent up to now is 339.5 secs Computing kpt #: 105 total cpu time spent up to now is 342.2 secs Computing kpt #: 106 total cpu time spent up to now is 344.8 secs Computing kpt #: 107 total cpu time spent up to now is 347.5 secs Computing kpt #: 108 total cpu time spent up to now is 350.1 secs Computing kpt #: 109 total cpu time spent up to now is 352.6 secs Computing kpt #: 110 total cpu time spent up to now is 355.2 secs Computing kpt #: 111 total cpu time spent up to now is 357.8 secs Computing kpt #: 112 total cpu time spent up to now is 360.4 secs Computing kpt #: 113 total cpu time spent up to now is 363.0 secs Computing kpt #: 114 total cpu time spent up to now is 365.8 secs Computing kpt #: 115 total cpu time spent up to now is 368.5 secs Computing kpt #: 116 total cpu time spent up to now is 371.3 secs Computing kpt #: 117 total cpu time spent up to now is 374.0 secs Computing kpt #: 118 total cpu time spent up to now is 376.8 secs Computing kpt #: 119 total cpu time spent up to now is 379.6 secs Computing kpt #: 120 total cpu time spent up to now is 382.7 secs Computing kpt #: 121 total cpu time spent up to now is 385.7 secs Computing kpt #: 122 total cpu time spent up to now is 388.8 secs Computing kpt #: 123 total cpu time spent up to now is 392.0 secs Computing kpt #: 124 total cpu time spent up to now is 396.3 secs Computing kpt #: 125 total cpu time spent up to now is 399.7 secs Computing kpt #: 126 total cpu time spent up to now is 402.9 secs Computing kpt #: 127 total cpu time spent up to now is 406.4 secs Computing kpt #: 128 total cpu time spent up to now is 409.6 secs Computing kpt #: 129 total cpu time spent up to now is 412.6 secs Computing kpt #: 130 total cpu time spent up to now is 416.1 secs Computing kpt #: 131 total cpu time spent up to now is 418.9 secs Computing kpt #: 132 total cpu time spent up to now is 421.7 secs Computing kpt #: 133 total cpu time spent up to now is 424.4 secs Computing kpt #: 134 total cpu time spent up to now is 427.1 secs Computing kpt #: 135 total cpu time spent up to now is 429.8 secs Computing kpt #: 136 total cpu time spent up to now is 432.6 secs Computing kpt #: 137 total cpu time spent up to now is 435.1 secs Computing kpt #: 138 total cpu time spent up to now is 437.8 secs Computing kpt #: 139 total cpu time spent up to now is 440.3 secs Computing kpt #: 140 total cpu time spent up to now is 442.9 secs Computing kpt #: 141 total cpu time spent up to now is 445.5 secs Computing kpt #: 142 total cpu time spent up to now is 448.0 secs Computing kpt #: 143 total cpu time spent up to now is 450.5 secs Computing kpt #: 144 total cpu time spent up to now is 453.0 secs Computing kpt #: 145 total cpu time spent up to now is 455.5 secs Computing kpt #: 146 total cpu time spent up to now is 458.0 secs Computing kpt #: 147 total cpu time spent up to now is 460.4 secs Computing kpt #: 148 total cpu time spent up to now is 462.8 secs Computing kpt #: 149 total cpu time spent up to now is 465.2 secs Computing kpt #: 150 total cpu time spent up to now is 467.6 secs Computing kpt #: 151 total cpu time spent up to now is 469.9 secs Computing kpt #: 152 total cpu time spent up to now is 472.3 secs Computing kpt #: 153 total cpu time spent up to now is 474.7 secs Computing kpt #: 154 total cpu time spent up to now is 477.0 secs Computing kpt #: 155 total cpu time spent up to now is 479.3 secs Computing kpt #: 156 total cpu time spent up to now is 481.6 secs Computing kpt #: 157 total cpu time spent up to now is 483.9 secs Computing kpt #: 158 total cpu time spent up to now is 486.2 secs Computing kpt #: 159 total cpu time spent up to now is 488.4 secs Computing kpt #: 160 total cpu time spent up to now is 490.7 secs Computing kpt #: 161 total cpu time spent up to now is 493.0 secs Computing kpt #: 162 total cpu time spent up to now is 495.3 secs Computing kpt #: 163 total cpu time spent up to now is 497.6 secs Computing kpt #: 164 total cpu time spent up to now is 499.8 secs Computing kpt #: 165 total cpu time spent up to now is 502.0 secs Computing kpt #: 166 total cpu time spent up to now is 504.1 secs Computing kpt #: 167 total cpu time spent up to now is 506.4 secs Computing kpt #: 168 total cpu time spent up to now is 508.6 secs Computing kpt #: 169 total cpu time spent up to now is 511.0 secs Computing kpt #: 170 total cpu time spent up to now is 513.3 secs Computing kpt #: 171 total cpu time spent up to now is 515.7 secs Computing kpt #: 172 total cpu time spent up to now is 517.9 secs Computing kpt #: 173 total cpu time spent up to now is 520.2 secs Computing kpt #: 174 total cpu time spent up to now is 522.6 secs Computing kpt #: 175 total cpu time spent up to now is 525.0 secs Computing kpt #: 176 total cpu time spent up to now is 528.2 secs Computing kpt #: 177 total cpu time spent up to now is 531.8 secs Computing kpt #: 178 total cpu time spent up to now is 534.6 secs Computing kpt #: 179 total cpu time spent up to now is 537.4 secs Computing kpt #: 180 total cpu time spent up to now is 540.2 secs Computing kpt #: 181 total cpu time spent up to now is 543.4 secs Computing kpt #: 182 total cpu time spent up to now is 547.2 secs Computing kpt #: 183 total cpu time spent up to now is 551.2 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 556.0 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 560.9 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 565.7 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 570.3 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 574.9 secs Computing kpt #: 189 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 579.7 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 584.5 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 589.3 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 594.1 secs Computing kpt #: 193 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 598.9 secs Computing kpt #: 194 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 604.0 secs Computing kpt #: 195 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 608.8 secs Computing kpt #: 196 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 613.8 secs Computing kpt #: 197 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 618.6 secs Computing kpt #: 198 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 623.5 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 628.3 secs Computing kpt #: 200 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 633.2 secs Computing kpt #: 201 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 638.0 secs Computing kpt #: 202 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 643.0 secs Computing kpt #: 203 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 647.9 secs Computing kpt #: 204 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 652.8 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 657.7 secs Computing kpt #: 206 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 662.6 secs Computing kpt #: 207 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 667.5 secs Computing kpt #: 208 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 672.3 secs Computing kpt #: 209 total cpu time spent up to now is 676.2 secs Computing kpt #: 210 total cpu time spent up to now is 679.2 secs Computing kpt #: 211 total cpu time spent up to now is 682.2 secs Computing kpt #: 212 total cpu time spent up to now is 685.1 secs Computing kpt #: 213 total cpu time spent up to now is 688.0 secs Computing kpt #: 214 total cpu time spent up to now is 690.8 secs Computing kpt #: 215 total cpu time spent up to now is 693.5 secs Computing kpt #: 216 total cpu time spent up to now is 696.4 secs Computing kpt #: 217 total cpu time spent up to now is 699.2 secs Computing kpt #: 218 total cpu time spent up to now is 702.0 secs Computing kpt #: 219 total cpu time spent up to now is 704.8 secs Computing kpt #: 220 total cpu time spent up to now is 707.7 secs Computing kpt #: 221 total cpu time spent up to now is 710.7 secs Computing kpt #: 222 total cpu time spent up to now is 713.6 secs Computing kpt #: 223 total cpu time spent up to now is 716.5 secs Computing kpt #: 224 total cpu time spent up to now is 719.4 secs Computing kpt #: 225 total cpu time spent up to now is 722.3 secs Computing kpt #: 226 total cpu time spent up to now is 725.3 secs Computing kpt #: 227 total cpu time spent up to now is 728.0 secs Computing kpt #: 228 total cpu time spent up to now is 730.8 secs Computing kpt #: 229 total cpu time spent up to now is 733.5 secs Computing kpt #: 230 total cpu time spent up to now is 736.3 secs Computing kpt #: 231 total cpu time spent up to now is 739.0 secs Computing kpt #: 232 total cpu time spent up to now is 741.6 secs Computing kpt #: 233 total cpu time spent up to now is 744.4 secs Computing kpt #: 234 total cpu time spent up to now is 747.1 secs Computing kpt #: 235 total cpu time spent up to now is 749.9 secs Computing kpt #: 236 total cpu time spent up to now is 752.6 secs Computing kpt #: 237 total cpu time spent up to now is 755.2 secs Computing kpt #: 238 total cpu time spent up to now is 757.9 secs Computing kpt #: 239 total cpu time spent up to now is 760.8 secs Computing kpt #: 240 total cpu time spent up to now is 763.7 secs Computing kpt #: 241 total cpu time spent up to now is 766.6 secs Computing kpt #: 242 total cpu time spent up to now is 769.5 secs Computing kpt #: 243 total cpu time spent up to now is 772.4 secs Computing kpt #: 244 total cpu time spent up to now is 775.2 secs Computing kpt #: 245 total cpu time spent up to now is 778.1 secs Computing kpt #: 246 total cpu time spent up to now is 781.0 secs Computing kpt #: 247 total cpu time spent up to now is 783.9 secs Computing kpt #: 248 total cpu time spent up to now is 786.9 secs Computing kpt #: 249 total cpu time spent up to now is 790.0 secs Computing kpt #: 250 total cpu time spent up to now is 792.9 secs Computing kpt #: 251 total cpu time spent up to now is 797.1 secs Computing kpt #: 252 total cpu time spent up to now is 800.4 secs Computing kpt #: 253 total cpu time spent up to now is 804.5 secs Computing kpt #: 254 total cpu time spent up to now is 808.7 secs Computing kpt #: 255 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 813.5 secs Computing kpt #: 256 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 818.4 secs Computing kpt #: 257 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 823.3 secs Computing kpt #: 258 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 828.8 secs Computing kpt #: 259 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 833.8 secs Computing kpt #: 260 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 838.8 secs Computing kpt #: 261 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 843.6 secs Computing kpt #: 262 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 848.5 secs Computing kpt #: 263 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 853.4 secs Computing kpt #: 264 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 858.2 secs Computing kpt #: 265 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 863.5 secs Computing kpt #: 266 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 868.5 secs Computing kpt #: 267 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 873.3 secs Computing kpt #: 268 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 878.1 secs Computing kpt #: 269 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 883.0 secs Computing kpt #: 270 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 887.8 secs Computing kpt #: 271 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 892.6 secs Computing kpt #: 272 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 897.5 secs Computing kpt #: 273 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 902.3 secs Computing kpt #: 274 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 907.2 secs Computing kpt #: 275 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 911.9 secs ethr = 2.08E-11, avg # of iterations = 56.6 total cpu time spent up to now is 912.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): 0.4238 0.4238 5.7234 5.7234 5.7234 5.7234 5.7341 5.7341 8.5708 8.5708 8.5832 8.5832 8.5832 8.5832 10.1144 10.1144 10.1145 10.1145 10.1428 10.1428 10.6300 10.6300 10.8506 10.8506 10.8506 10.8506 11.2082 11.2082 11.2085 11.2085 11.2086 11.2086 11.7261 11.7261 11.7261 11.7261 11.7484 11.7484 13.2960 13.2960 13.3359 13.3359 13.3359 13.3359 13.5656 13.5656 13.5656 13.5656 14.1856 14.1856 14.2307 14.2307 14.2308 14.2308 16.4899 16.4899 16.4900 16.4900 k = 0.0000 0.0139-0.0000 ( 3191 PWs) bands (ev): 0.4253 0.4253 5.6492 5.6555 5.7276 5.7281 5.7951 5.8029 8.5136 8.5226 8.5794 8.5803 8.6382 8.6455 10.0433 10.0582 10.1162 10.1236 10.1854 10.2080 10.6303 10.6306 10.8480 10.8514 10.8521 10.8535 11.2048 11.2049 11.2089 11.2095 11.2123 11.2128 11.7034 11.7133 11.7300 11.7384 11.7495 11.7672 13.2840 13.3047 13.3187 13.3285 13.3439 13.3539 13.5640 13.5644 13.5661 13.5670 14.1670 14.1988 14.2065 14.2239 14.2426 14.2558 16.4481 16.4656 16.4904 16.5154 k = 0.0000 0.0278-0.0000 ( 3179 PWs) bands (ev): 0.4295 0.4295 5.5724 5.5784 5.7305 5.7305 5.8644 5.8725 8.4550 8.4640 8.5826 8.5828 8.7020 8.7092 9.9723 9.9872 10.1038 10.1113 10.2559 10.2792 10.6312 10.6318 10.8453 10.8525 10.8570 10.8589 11.2014 11.2020 11.2109 11.2121 11.2167 11.2176 11.6815 11.6948 11.7305 11.7345 11.7733 11.7892 13.2710 13.3025 13.3071 13.3194 13.3554 13.3727 13.5619 13.5628 13.5659 13.5683 14.1464 14.1827 14.2052 14.2189 14.2613 14.2817 16.4037 16.4252 16.4769 16.5006 k = 0.0000 0.0417-0.0000 ( 3179 PWs) bands (ev): 0.4365 0.4365 5.4928 5.4984 5.7346 5.7349 5.9313 5.9398 8.3986 8.4077 8.5871 8.5873 8.7671 8.7740 9.9015 9.9155 10.0836 10.0925 10.3257 10.3504 10.6317 10.6327 10.8424 10.8531 10.8653 10.8677 11.1985 11.1994 11.2144 11.2160 11.2216 11.2229 11.6607 11.6756 11.7295 11.7314 11.7974 11.8122 13.2580 13.2871 13.3028 13.3076 13.3706 13.3920 13.5588 13.5610 13.5648 13.5692 14.1250 14.1594 14.2067 14.2140 14.2849 14.3087 16.3578 16.3799 16.4547 16.4814 k = 0.0000 0.0556-0.0000 ( 3179 PWs) bands (ev): 0.4464 0.4464 5.4105 5.4157 5.7405 5.7411 5.9960 6.0049 8.3447 8.3539 8.5933 8.5938 8.8329 8.8395 9.8314 9.8442 10.0569 10.0673 10.3945 10.4209 10.6307 10.6322 10.8399 10.8534 10.8770 10.8798 11.1958 11.1972 11.2192 11.2210 11.2271 11.2287 11.6411 11.6573 11.7276 11.7281 11.8215 11.8354 13.2454 13.2726 13.2929 13.2931 13.3882 13.4118 13.5548 13.5592 13.5630 13.5700 14.1035 14.1365 14.2055 14.2086 14.3117 14.3371 16.3112 16.3328 16.4261 16.4565 k = 0.0000 0.0694-0.0000 ( 3171 PWs) bands (ev): 0.4590 0.4590 5.3254 5.3302 5.7482 5.7489 6.0589 6.0681 8.2933 8.3026 8.6012 8.6020 8.8989 8.9051 9.7621 9.7738 10.0249 10.0367 10.4621 10.4903 10.6271 10.6295 10.8383 10.8538 10.8921 10.8951 11.1934 11.1952 11.2252 11.2270 11.2330 11.2350 11.6229 11.6403 11.7243 11.7248 11.8454 11.8587 13.2332 13.2591 13.2754 13.2791 13.4072 13.4318 13.5500 13.5574 13.5605 13.5707 14.0822 14.1140 14.2024 14.2025 14.3409 14.3672 16.2647 16.2854 16.3927 16.4268 k = 0.0000 0.0833-0.0000 ( 3175 PWs) bands (ev): 0.4745 0.4745 5.2377 5.2421 5.7575 5.7584 6.1198 6.1295 8.2448 8.2540 8.6108 8.6118 8.9647 8.9704 9.6942 9.7048 9.9886 10.0015 10.5282 10.5583 10.6200 10.6237 10.8379 10.8547 10.9102 10.9130 11.1912 11.1934 11.2322 11.2336 11.2395 11.2418 11.6065 11.6250 11.7199 11.7213 11.8689 11.8815 13.2209 13.2462 13.2556 13.2613 13.4269 13.4515 13.5444 13.5554 13.5575 13.5710 14.0610 14.0918 14.1953 14.1979 14.3726 14.3991 16.2188 16.2382 16.3558 16.3932 k = 0.0000 0.0972-0.0000 ( 3175 PWs) bands (ev): 0.4927 0.4927 5.1473 5.1514 5.7686 5.7697 6.1791 6.1892 8.1989 8.2081 8.6219 8.6231 9.0294 9.0346 9.6284 9.6378 9.9487 9.9626 10.5921 10.6095 10.6141 10.6253 10.8387 10.8563 10.9308 10.9331 11.1890 11.1918 11.2399 11.2405 11.2465 11.2489 11.5920 11.6117 11.7148 11.7170 11.8918 11.9037 13.2070 13.2339 13.2351 13.2403 13.4469 13.4704 13.5379 13.5535 13.5543 13.5713 14.0402 14.0700 14.1873 14.1922 14.4068 14.4333 16.1740 16.1920 16.3163 16.3567 k = 0.0000 0.1111-0.0000 ( 3175 PWs) bands (ev): 0.5137 0.5137 5.0544 5.0581 5.7813 5.7826 6.2370 6.2474 8.1559 8.1649 8.6345 8.6360 9.0921 9.0966 9.5656 9.5740 9.9060 9.9207 10.5948 10.6021 10.6545 10.6890 10.8411 10.8589 10.9534 10.9549 11.1869 11.1902 11.2475 11.2480 11.2542 11.2565 11.5800 11.6009 11.7091 11.7121 11.9137 11.9250 13.1881 13.2149 13.2177 13.2238 13.4667 13.4874 13.5306 13.5514 13.5517 13.5714 14.0198 14.0487 14.1784 14.1853 14.4436 14.4700 16.1306 16.1471 16.2750 16.3181 k = 0.0000 0.1250-0.0000 ( 3179 PWs) bands (ev): 0.5376 0.5376 4.9591 4.9624 5.7957 5.7972 6.2934 6.3042 8.1155 8.1243 8.6484 8.6501 9.1504 9.1543 9.5079 9.5154 9.8609 9.8763 10.5771 10.5864 10.7136 10.7505 10.8447 10.8625 10.9773 10.9776 11.1848 11.1886 11.2541 11.2561 11.2625 11.2646 11.5707 11.5929 11.7026 11.7065 11.9346 11.9452 13.1624 13.1880 13.2053 13.2130 13.4858 13.5006 13.5227 13.5494 13.5511 13.5715 13.9998 14.0280 14.1685 14.1773 14.4833 14.5093 16.0889 16.1038 16.2326 16.2780 k = 0.0000 0.1389-0.0000 ( 3182 PWs) bands (ev): 0.5641 0.5641 4.8615 4.8646 5.8118 5.8135 6.3486 6.3597 8.0777 8.0862 8.6635 8.6655 9.1996 9.2025 9.4606 9.4673 9.8140 9.8299 10.5566 10.5679 10.7694 10.8087 10.8497 10.8672 11.0010 11.0020 11.1828 11.1870 11.2602 11.2636 11.2714 11.2734 11.5647 11.5881 11.6954 11.7001 11.9541 11.9640 13.1320 13.1584 13.1960 13.2033 13.5035 13.5073 13.5144 13.5473 13.5546 13.5718 13.9804 14.0080 14.1577 14.1682 14.5257 14.5513 16.0492 16.0623 16.1895 16.2368 k = 0.0000 0.1528-0.0000 ( 3182 PWs) bands (ev): 0.5935 0.5935 4.7619 4.7647 5.8296 5.8314 6.4026 6.4141 8.0423 8.0505 8.6795 8.6818 9.2276 9.2295 9.4355 9.4417 9.7658 9.7821 10.5336 10.5468 10.8207 10.8563 10.8622 10.8735 11.0244 11.0271 11.1809 11.1858 11.2658 11.2703 11.2808 11.2831 11.5625 11.5870 11.6875 11.6930 11.9721 11.9814 13.0987 13.1267 13.1883 13.1941 13.5041 13.5071 13.5210 13.5452 13.5612 13.5736 13.9618 13.9887 14.1461 14.1582 14.5708 14.5959 16.0117 16.0229 16.1461 16.1949 k = 0.0000 0.1667-0.0000 ( 3190 PWs) bands (ev): 0.6256 0.6256 4.6604 4.6629 5.8489 5.8510 6.4556 6.4673 8.0091 8.0169 8.6962 8.6988 9.2210 9.2219 9.4464 9.4518 9.7163 9.7330 10.5086 10.5235 10.8572 10.8737 10.8788 10.9125 11.0477 11.0520 11.1794 11.1849 11.2707 11.2760 11.2906 11.2934 11.5647 11.5898 11.6786 11.6850 11.9884 11.9970 13.0633 13.0932 13.1817 13.1857 13.4943 13.5024 13.5352 13.5436 13.5654 13.5797 13.9439 13.9705 14.1335 14.1471 14.6181 14.6428 15.9764 15.9856 16.1026 16.1524 k = 0.0000 0.1806-0.0000 ( 3178 PWs) bands (ev): 0.6604 0.6604 4.5573 4.5595 5.8700 5.8722 6.5076 6.5196 7.9780 7.9853 8.7134 8.7163 9.1881 9.1881 9.4850 9.4897 9.6662 9.6832 10.4821 10.4986 10.8676 10.8862 10.9124 10.9552 11.0705 11.0765 11.1788 11.1852 11.2749 11.2808 11.3010 11.3044 11.5716 11.5970 11.6689 11.6760 12.0028 12.0107 13.0264 13.0584 13.1761 13.1780 13.4840 13.4955 13.5403 13.5494 13.5665 13.5886 13.9271 13.9534 14.1202 14.1353 14.6673 14.6916 15.9435 15.9505 16.0592 16.1096 k = 0.0000 0.1944-0.0000 ( 3178 PWs) bands (ev): 0.6980 0.6980 4.4526 4.4547 5.8926 5.8950 6.5585 6.5707 7.9487 7.9554 8.7307 8.7339 9.1443 9.1453 9.5351 9.5394 9.6158 9.6327 10.4544 10.4722 10.8762 10.8943 10.9468 10.9901 11.0925 11.1002 11.1796 11.1873 11.2784 11.2846 11.3118 11.3159 11.5835 11.6085 11.6581 11.6662 12.0152 12.0225 12.9884 13.0226 13.1708 13.1711 13.4731 13.4872 13.5386 13.5597 13.5663 13.5970 13.9112 13.9376 14.1060 14.1224 14.7174 14.7413 15.9130 15.9177 16.0160 16.0667 k = 0.0000 0.2083-0.0000 ( 3174 PWs) bands (ev): 0.7382 0.7382 4.3468 4.3486 5.9168 5.9194 6.6083 6.6208 7.9210 7.9270 8.7476 8.7512 9.0982 9.1003 9.5628 9.5821 9.5919 9.5934 10.4260 10.4451 10.8850 10.9031 10.9736 11.0157 11.1134 11.1225 11.1826 11.1922 11.2812 11.2876 11.3232 11.3280 11.6001 11.6239 11.6468 11.6556 12.0255 12.0322 12.9498 12.9862 13.1643 13.1668 13.4619 13.4781 13.5368 13.5659 13.5680 13.6038 13.8963 13.9230 14.0911 14.1088 14.7674 14.7910 15.8850 15.8871 15.9731 16.0236 k = 0.0000 0.2222-0.0000 ( 3166 PWs) bands (ev): 0.7812 0.7812 4.2399 4.2416 5.9425 5.9454 6.6569 6.6696 7.8948 7.9001 8.7636 8.7676 9.0531 9.0565 9.5136 9.5318 9.6465 9.6488 10.3974 10.4174 10.8942 10.9123 10.9918 11.0312 11.1331 11.1432 11.1884 11.2003 11.2835 11.2900 11.3355 11.3408 11.6181 11.6295 11.6472 11.6484 12.0337 12.0398 12.9110 12.9496 13.1584 13.1632 13.4502 13.4682 13.5350 13.5655 13.5741 13.6086 13.8826 13.9097 14.0755 14.0944 14.8163 14.8396 15.8586 15.8593 15.9307 15.9805 k = 0.0000 0.2361-0.0000 ( 3178 PWs) bands (ev): 0.8268 0.8268 4.1323 4.1337 5.9698 5.9728 6.7041 6.7170 7.8699 7.8744 8.7781 8.7824 9.0106 9.0152 9.4639 9.4821 9.7024 9.7044 10.3688 10.3897 10.9038 10.9220 11.0014 11.0372 11.1513 11.1618 11.1968 11.2107 11.2852 11.2919 11.3486 11.3543 11.6155 11.6191 11.6588 11.6716 12.0396 12.0453 12.8722 12.9131 13.1531 13.1601 13.4382 13.4578 13.5333 13.5649 13.5780 13.6114 13.8698 13.8977 14.0592 14.0792 14.8626 14.8857 15.8322 15.8358 15.8886 15.9375 k = 0.0000 0.2500-0.0000 ( 3178 PWs) bands (ev): 0.8750 0.8750 4.0240 4.0253 5.9986 6.0018 6.7496 6.7627 7.8464 7.8501 8.7902 8.7949 8.9716 8.9775 9.4156 9.4337 9.7579 9.7596 10.3410 10.3625 10.9136 10.9320 11.0034 11.0357 11.1678 11.1785 11.2070 11.2222 11.2864 11.2933 11.3630 11.3688 11.5986 11.6049 11.6878 11.6996 12.0435 12.0488 12.8339 12.8772 13.1485 13.1577 13.4260 13.4470 13.5318 13.5645 13.5799 13.6124 13.8580 13.8868 14.0424 14.0634 14.9054 14.9282 15.8076 15.8146 15.8470 15.8950 k = 0.0000 0.2639-0.0000 ( 3178 PWs) bands (ev): 0.9259 0.9259 3.9153 3.9165 6.0288 6.0323 6.7931 6.8063 7.8243 7.8272 8.7991 8.8039 8.9366 8.9436 9.3692 9.3871 9.8129 9.8141 10.3144 10.3363 10.9237 10.9424 10.9993 11.0284 11.1827 11.1933 11.2175 11.2332 11.2873 11.2944 11.3787 11.3843 11.5795 11.5867 11.7218 11.7305 12.0455 12.0504 12.7965 12.8420 13.1446 13.1560 13.4136 13.4359 13.5305 13.5641 13.5803 13.6120 13.8471 13.8770 14.0251 14.0469 14.9438 14.9662 15.7845 15.7954 15.8060 15.8532 k = 0.0000 0.2778-0.0000 ( 3186 PWs) bands (ev): 0.9794 0.9794 3.8064 3.8075 6.0605 6.0641 6.8340 6.8473 7.8040 7.8060 8.8036 8.8084 8.9059 8.9141 9.3258 9.3431 9.8670 9.8679 10.2895 10.3117 10.9339 10.9529 10.9903 11.0170 11.1956 11.2060 11.2273 11.2428 11.2876 11.2950 11.3957 11.4008 11.5582 11.5658 11.7582 11.7634 12.0456 12.0503 12.7602 12.8079 13.1415 13.1549 13.4010 13.4245 13.5295 13.5638 13.5793 13.6105 13.8369 13.8680 14.0073 14.0300 14.9771 14.9989 15.7621 15.7654 15.7783 15.8130 k = 0.0000 0.2917-0.0000 ( 3170 PWs) bands (ev): 1.0355 1.0355 3.6976 3.6985 6.0936 6.0975 6.8716 6.8850 7.7861 7.7872 8.8025 8.8070 8.8798 8.8892 9.2863 9.3026 9.9203 9.9209 10.2669 10.2892 10.9442 10.9638 10.9781 11.0027 11.2067 11.2169 11.2360 11.2509 11.2873 11.2952 11.4142 11.4185 11.5348 11.5425 11.7958 11.7974 12.0444 12.0492 12.7254 12.7751 13.1392 13.1546 13.3884 13.4130 13.5289 13.5638 13.5775 13.6084 13.8273 13.8596 13.9893 14.0127 15.0055 15.0264 15.7257 15.7385 15.7631 15.7766 k = 0.0000 0.3056-0.0000 ( 3170 PWs) bands (ev): 1.0941 1.0941 3.5888 3.5897 6.1281 6.1321 6.9051 6.9184 7.7712 7.7714 8.7946 8.7985 8.8584 8.8689 9.2514 9.2663 9.9727 9.9730 10.2471 10.2693 10.9534 10.9640 10.9742 10.9863 11.2157 11.2258 11.2431 11.2574 11.2864 11.2945 11.4338 11.4371 11.5092 11.5170 11.8312 11.8328 12.0423 12.0476 12.6920 12.7437 13.1377 13.1550 13.3758 13.4012 13.5285 13.5639 13.5751 13.6059 13.8182 13.8517 13.9709 13.9949 15.0291 15.0490 15.6865 15.7093 15.7482 15.7496 k = 0.0000 0.3194-0.0000 ( 3174 PWs) bands (ev): 1.1553 1.1553 3.4805 3.4812 6.1638 6.1680 6.9335 6.9466 7.7596 7.7603 8.7792 8.7819 8.8417 8.8533 9.2217 9.2347 10.0240 10.0241 10.2307 10.2526 10.9443 10.9660 10.9666 10.9859 11.2228 11.2328 11.2487 11.2625 11.2848 11.2931 11.4541 11.4562 11.4820 11.4898 11.8634 11.8674 12.0404 12.0468 12.6603 12.7138 13.1372 13.1562 13.3630 13.3894 13.5285 13.5642 13.5723 13.6034 13.8094 13.8440 13.9524 13.9770 15.0487 15.0672 15.6481 15.6741 15.7283 15.7380 k = 0.0000 0.3333-0.0000 ( 3174 PWs) bands (ev): 1.2189 1.2190 3.3726 3.3733 6.2008 6.2052 6.9556 6.9686 7.7529 7.7545 8.7558 8.7570 8.8298 8.8422 9.1971 9.2076 10.0741 10.0742 10.2181 10.2397 10.9256 10.9467 10.9757 10.9964 11.2278 11.2378 11.2528 11.2663 11.2825 11.2908 11.4509 11.4578 11.4775 11.4796 11.8918 11.8967 12.0406 12.0496 12.6302 12.6852 13.1375 13.1581 13.3504 13.3775 13.5289 13.5647 13.5695 13.6011 13.8011 13.8366 13.9339 13.9589 15.0651 15.0821 15.6104 15.6367 15.7134 15.7281 k = 0.0000 0.3472-0.0000 ( 3174 PWs) bands (ev): 1.2851 1.2851 3.2653 3.2659 6.2389 6.2436 6.9706 6.9832 7.7524 7.7549 8.7243 8.7247 8.8224 8.8355 9.1767 9.1846 10.1228 10.1231 10.2099 10.2310 10.9055 10.9255 10.9853 11.0067 11.2304 11.2408 11.2553 11.2688 11.2800 11.2879 11.4208 11.4286 11.4996 11.4999 11.9131 11.9169 12.0459 12.0593 12.6017 12.6580 13.1388 13.1609 13.3377 13.3656 13.5297 13.5655 13.5669 13.5993 13.7931 13.8293 13.9154 13.9408 15.0793 15.0945 15.5737 15.5992 15.7015 15.7200 k = 0.0000 0.3611-0.0000 ( 3186 PWs) bands (ev): 1.3536 1.3536 3.1589 3.1594 6.2782 6.2831 6.9776 6.9898 7.7589 7.7623 8.6850 8.6870 8.8193 8.8331 9.1591 9.1643 10.1699 10.1701 10.2061 10.2270 10.8846 10.9038 10.9942 11.0163 11.2303 11.2412 11.2554 11.2695 11.2778 11.2850 11.3901 11.3984 11.5219 11.5227 11.9240 11.9254 12.0592 12.0783 12.5746 12.6320 13.1410 13.1644 13.3251 13.3536 13.5309 13.5645 13.5666 13.5979 13.7854 13.8222 13.8971 13.9228 15.0920 15.1052 15.5378 15.5621 15.6919 15.7137 k = 0.0000 0.3750-0.0000 ( 3174 PWs) bands (ev): 1.4246 1.4246 3.0534 3.0539 6.3185 6.3236 6.9763 6.9880 7.7729 7.7773 8.6403 8.6437 8.8204 8.8346 9.1431 9.1456 10.2071 10.2128 10.2152 10.2300 10.8637 10.8821 11.0022 11.0251 11.2266 11.2384 11.2529 11.2673 11.2769 11.2835 11.3609 11.3700 11.5448 11.5465 11.9239 11.9246 12.0808 12.1050 12.5489 12.6070 13.1443 13.1689 13.3128 13.3418 13.5326 13.5626 13.5682 13.5972 13.7783 13.8154 13.8793 13.9052 15.1041 15.1153 15.5030 15.5259 15.6845 15.7093 k = 0.0000 0.3889-0.0000 ( 3170 PWs) bands (ev): 1.4979 1.4979 2.9489 2.9493 6.3597 6.3651 6.9670 6.9782 7.7944 7.7996 8.5915 8.5962 8.8251 8.8397 9.1274 9.1274 10.2128 10.2294 10.2578 10.2613 10.8436 10.8612 11.0084 11.0321 11.2183 11.2308 11.2476 11.2620 11.2772 11.2837 11.3356 11.3454 11.5681 11.5707 11.9152 11.9174 12.1075 12.1362 12.5242 12.5828 13.1486 13.1742 13.3005 13.3300 13.5346 13.5612 13.5702 13.5970 13.7717 13.8089 13.8619 13.8881 15.1162 15.1252 15.4692 15.4907 15.6792 15.7066 k = 0.0000 0.4028-0.0000 ( 3174 PWs) bands (ev): 1.5735 1.5735 2.8456 2.8460 6.4018 6.4074 6.9503 6.9609 7.8230 7.8289 8.5397 8.5453 8.8333 8.8481 9.1088 9.1112 10.2229 10.2394 10.2968 10.2999 10.8253 10.8421 11.0119 11.0361 11.2051 11.2174 11.2405 11.2545 11.2781 11.2846 11.3167 11.3266 11.5918 11.5951 11.9023 11.9055 12.1368 12.1693 12.5003 12.5590 13.1537 13.1803 13.2884 13.3182 13.5369 13.5602 13.5725 13.5971 13.7658 13.8028 13.8451 13.8716 15.1289 15.1357 15.4365 15.4566 15.6758 15.7058 k = 0.0000 0.4167-0.0000 ( 3182 PWs) bands (ev): 1.6514 1.6515 2.7436 2.7439 6.4446 6.4505 6.9270 6.9371 7.8576 7.8643 8.4857 8.4921 8.8446 8.8594 9.0895 9.0939 10.2370 10.2528 10.3309 10.3343 10.8104 10.8265 11.0111 11.0350 11.1892 11.1998 11.2322 11.2458 11.2793 11.2857 11.3047 11.3139 11.6157 11.6197 11.8863 11.8903 12.1668 12.2027 12.4769 12.5354 13.1596 13.1870 13.2763 13.3064 13.5393 13.5593 13.5752 13.5973 13.7609 13.7974 13.8292 13.8559 15.1426 15.1470 15.4051 15.4237 15.6744 15.7068 k = 0.0000 0.4306-0.0000 ( 3190 PWs) bands (ev): 1.7315 1.7316 2.6430 2.6433 6.4879 6.4941 6.8984 6.9081 7.8976 7.9048 8.4302 8.4372 8.8586 8.8734 9.0691 9.0754 10.2546 10.2694 10.3582 10.3624 10.8008 10.8161 11.0036 11.0261 11.1753 11.1827 11.2230 11.2363 11.2806 11.2870 11.2978 11.3061 11.6399 11.6445 11.8683 11.8728 12.1967 12.2357 12.4538 12.5119 13.1663 13.1944 13.2646 13.2949 13.5420 13.5588 13.5783 13.5977 13.7570 13.7929 13.8143 13.8414 15.1575 15.1596 15.3749 15.3921 15.6749 15.7096 k = 0.0000 0.4444-0.0000 ( 3198 PWs) bands (ev): 1.8138 1.8139 2.5438 2.5441 6.5317 6.5382 6.8655 6.8746 7.9419 7.9495 8.3737 8.3813 8.8750 8.8896 9.0477 9.0556 10.2747 10.2887 10.3770 10.3823 10.7985 10.8128 10.9880 11.0077 11.1674 11.1705 11.2133 11.2262 11.2818 11.2882 11.2937 11.3012 11.6642 11.6692 11.8487 11.8536 12.2261 12.2680 12.4308 12.4881 13.1738 13.2025 13.2530 13.2834 13.5447 13.5583 13.5816 13.5979 13.7546 13.7895 13.8007 13.8281 15.1736 15.1738 15.3462 15.3618 15.6774 15.7142 k = 0.0000 0.4583-0.0000 ( 3198 PWs) bands (ev): 1.8983 1.8984 2.4462 2.4465 6.5758 6.5825 6.8291 6.8379 7.9898 7.9977 8.3169 8.3248 8.8935 8.9077 9.0255 9.0349 10.2967 10.3098 10.3862 10.3927 10.8050 10.8183 10.9643 10.9809 11.1650 11.1664 11.2035 11.2159 11.2831 11.2894 11.2911 11.2981 11.6886 11.6938 11.8279 11.8331 12.2547 12.2993 12.4076 12.4638 13.1819 13.2112 13.2417 13.2722 13.5475 13.5578 13.5850 13.5977 13.7537 13.7876 13.7885 13.8165 15.1892 15.1917 15.3189 15.3329 15.6818 15.7206 k = 0.0000 0.4722-0.0000 ( 3202 PWs) bands (ev): 1.9848 1.9849 2.3503 2.3505 6.6198 6.6268 6.7901 6.7985 8.0404 8.0486 8.2600 8.2682 8.9135 8.9273 9.0028 9.0134 10.3193 10.3315 10.3856 10.3934 10.8203 10.8328 10.9351 10.9493 11.1652 11.1702 11.1938 11.2055 11.2843 11.2893 11.2905 11.2959 11.7128 11.7183 11.8061 11.8115 12.2823 12.3295 12.3839 12.4388 13.1906 13.2203 13.2307 13.2612 13.5500 13.5570 13.5883 13.5971 13.7546 13.7779 13.7874 13.8066 15.2066 15.2112 15.2931 15.3054 15.6881 15.7288 k = 0.0000 0.4861-0.0000 ( 3202 PWs) bands (ev): 2.0733 2.0734 2.2561 2.2563 6.6636 6.6710 6.7492 6.7572 8.0933 8.1016 8.2035 8.2118 8.9349 8.9481 8.9799 8.9915 10.3412 10.3525 10.3765 10.3856 10.8433 10.8553 10.9033 10.9160 11.1695 11.1771 11.1846 11.1953 11.2854 11.2878 11.2917 11.2943 11.7368 11.7424 11.7835 11.7891 12.3091 12.3585 12.3598 12.4131 13.2000 13.2201 13.2300 13.2505 13.5523 13.5558 13.5913 13.5958 13.7575 13.7691 13.7891 13.7987 15.2257 15.2323 15.2689 15.2795 15.6964 15.7183 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): 2.1638 2.1638 2.1639 2.1639 6.7069 6.7069 6.7145 6.7145 8.1478 8.1478 8.1561 8.1561 8.9571 8.9571 8.9696 8.9696 10.3609 10.3609 10.3712 10.3712 10.8718 10.8718 10.8838 10.8838 11.1762 11.1762 11.1857 11.1857 11.2864 11.2864 11.2928 11.2928 11.7603 11.7603 11.7660 11.7660 12.3347 12.3347 12.3862 12.3862 13.2097 13.2097 13.2400 13.2400 13.5542 13.5542 13.5937 13.5937 13.7622 13.7622 13.7928 13.7928 15.2464 15.2464 15.2551 15.2551 15.7064 15.7064 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): 2.1638 2.1638 2.1639 2.1639 6.7069 6.7069 6.7145 6.7145 8.1478 8.1478 8.1561 8.1561 8.9571 8.9571 8.9696 8.9696 10.3609 10.3609 10.3712 10.3712 10.8718 10.8718 10.8838 10.8838 11.1762 11.1762 11.1857 11.1857 11.2864 11.2864 11.2928 11.2928 11.7603 11.7603 11.7660 11.7660 12.3347 12.3347 12.3862 12.3862 13.2097 13.2097 13.2400 13.2400 13.5542 13.5542 13.5937 13.5937 13.7622 13.7622 13.7928 13.7928 15.2464 15.2464 15.2551 15.2551 15.7064 15.7064 k = 0.0139 0.5000-0.0000 ( 3208 PWs) bands (ev): 2.1650 2.1650 2.1652 2.1652 6.7030 6.7030 6.7107 6.7107 8.1463 8.1463 8.1546 8.1546 8.9606 8.9606 8.9732 8.9733 10.3597 10.3597 10.3700 10.3700 10.8702 10.8702 10.8830 10.8830 11.1774 11.1774 11.1864 11.1864 11.2886 11.2886 11.2945 11.2945 11.7606 11.7606 11.7663 11.7663 12.3352 12.3352 12.3867 12.3867 13.2087 13.2087 13.2389 13.2389 13.5541 13.5541 13.5938 13.5938 13.7624 13.7624 13.7927 13.7927 15.2466 15.2466 15.2553 15.2553 15.7091 15.7091 k = 0.0278 0.5000-0.0000 ( 3204 PWs) bands (ev): 2.1688 2.1688 2.1690 2.1690 6.6915 6.6915 6.6991 6.6991 8.1420 8.1420 8.1503 8.1503 8.9707 8.9707 8.9839 8.9839 10.3561 10.3561 10.3665 10.3665 10.8656 10.8656 10.8802 10.8803 11.1807 11.1808 11.1887 11.1888 11.2946 11.2947 11.2995 11.2995 11.7615 11.7615 11.7672 11.7672 12.3363 12.3363 12.3879 12.3879 13.2056 13.2057 13.2356 13.2356 13.5537 13.5537 13.5936 13.5937 13.7626 13.7627 13.7926 13.7926 15.2472 15.2472 15.2559 15.2559 15.7170 15.7170 k = 0.0417 0.5000-0.0000 ( 3200 PWs) bands (ev): 2.1750 2.1751 2.1753 2.1753 6.6723 6.6723 6.6800 6.6800 8.1357 8.1357 8.1439 8.1439 8.9868 8.9869 9.0008 9.0008 10.3503 10.3503 10.3607 10.3607 10.8583 10.8583 10.8753 10.8754 11.1864 11.1865 11.1930 11.1931 11.3041 11.3042 11.3075 11.3075 11.7628 11.7628 11.7685 11.7685 12.3382 12.3382 12.3899 12.3899 13.2006 13.2006 13.2302 13.2303 13.5528 13.5528 13.5932 13.5933 13.7633 13.7633 13.7925 13.7925 15.2480 15.2480 15.2567 15.2567 15.7304 15.7305 k = 0.0556 0.5000-0.0000 ( 3204 PWs) bands (ev): 2.1838 2.1838 2.1840 2.1841 6.6454 6.6455 6.6532 6.6532 8.1283 8.1283 8.1362 8.1362 9.0081 9.0082 9.0229 9.0229 10.3424 10.3424 10.3529 10.3529 10.8485 10.8486 10.8679 10.8679 11.1943 11.1944 11.1995 11.1997 11.3162 11.3163 11.3184 11.3185 11.7646 11.7646 11.7704 11.7704 12.3407 12.3407 12.3925 12.3926 13.1935 13.1935 13.2228 13.2228 13.5511 13.5511 13.5921 13.5922 13.7646 13.7646 13.7927 13.7928 15.2487 15.2487 15.2574 15.2575 15.7494 15.7494 k = 0.0694 0.5000-0.0000 ( 3198 PWs) bands (ev): 2.1951 2.1951 2.1953 2.1954 6.6112 6.6113 6.6190 6.6190 8.1208 8.1208 8.1284 8.1285 9.0335 9.0336 9.0492 9.0492 10.3328 10.3328 10.3434 10.3434 10.8366 10.8366 10.8579 10.8580 11.2044 11.2046 11.2087 11.2089 11.3298 11.3299 11.3324 11.3325 11.7670 11.7670 11.7728 11.7728 12.3440 12.3440 12.3960 12.3960 13.1847 13.1847 13.2135 13.2136 13.5483 13.5484 13.5901 13.5901 13.7668 13.7668 13.7938 13.7938 15.2489 15.2490 15.2579 15.2579 15.7742 15.7742 k = 0.0833 0.5000-0.0000 ( 3202 PWs) bands (ev): 2.2088 2.2088 2.2091 2.2091 6.5698 6.5698 6.5776 6.5776 8.1142 8.1142 8.1215 8.1215 9.0619 9.0619 9.0783 9.0783 10.3216 10.3217 10.3323 10.3324 10.8224 10.8225 10.8454 10.8455 11.2165 11.2166 11.2204 11.2206 11.3448 11.3449 11.3488 11.3488 11.7698 11.7698 11.7756 11.7756 12.3479 12.3479 12.4002 12.4002 13.1741 13.1741 13.2024 13.2025 13.5442 13.5443 13.5867 13.5867 13.7702 13.7702 13.7960 13.7960 15.2484 15.2484 15.2577 15.2578 15.8048 15.8048 k = 0.0972 0.5000-0.0000 ( 3194 PWs) bands (ev): 2.2250 2.2250 2.2254 2.2254 6.5215 6.5215 6.5293 6.5293 8.1094 8.1094 8.1164 8.1164 9.0922 9.0922 9.1093 9.1093 10.3093 10.3094 10.3200 10.3201 10.8064 10.8065 10.8307 10.8307 11.2304 11.2306 11.2346 11.2347 11.3611 11.3612 11.3668 11.3668 11.7732 11.7732 11.7790 11.7790 12.3524 12.3524 12.4050 12.4050 13.1620 13.1620 13.1898 13.1898 13.5386 13.5386 13.5817 13.5817 13.7750 13.7750 13.7996 13.7996 15.2468 15.2469 15.2568 15.2568 15.8412 15.8412 k = 0.1111 0.5000-0.0000 ( 3194 PWs) bands (ev): 2.2437 2.2437 2.2441 2.2441 6.4666 6.4666 6.4744 6.4744 8.1071 8.1071 8.1137 8.1137 9.1235 9.1236 9.1413 9.1413 10.2961 10.2961 10.3068 10.3068 10.7887 10.7887 10.8138 10.8139 11.2461 11.2462 11.2506 11.2507 11.3785 11.3785 11.3857 11.3858 11.7771 11.7771 11.7829 11.7829 12.3575 12.3575 12.4104 12.4104 13.1484 13.1484 13.1756 13.1757 13.5311 13.5312 13.5748 13.5748 13.7815 13.7815 13.8050 13.8050 15.2440 15.2440 15.2547 15.2548 15.8834 15.8835 k = 0.1250 0.5000-0.0000 ( 3200 PWs) bands (ev): 2.2647 2.2648 2.2652 2.2652 6.4056 6.4057 6.4134 6.4135 8.1077 8.1077 8.1139 8.1139 9.1551 9.1552 9.1733 9.1734 10.2821 10.2821 10.2927 10.2927 10.7693 10.7693 10.7952 10.7952 11.2632 11.2633 11.2681 11.2682 11.3965 11.3966 11.4053 11.4053 11.7816 11.7817 11.7874 11.7874 12.3631 12.3631 12.4163 12.4163 13.1334 13.1334 13.1601 13.1601 13.5219 13.5219 13.5659 13.5660 13.7896 13.7896 13.8122 13.8122 15.2397 15.2398 15.2515 15.2515 15.9311 15.9311 k = 0.1389 0.5000-0.0000 ( 3200 PWs) bands (ev): 2.2883 2.2883 2.2888 2.2888 6.3392 6.3392 6.3469 6.3469 8.1116 8.1116 8.1173 8.1173 9.1863 9.1864 9.2049 9.2050 10.2675 10.2675 10.2780 10.2781 10.7485 10.7486 10.7749 10.7750 11.2816 11.2817 11.2866 11.2867 11.4149 11.4150 11.4251 11.4251 11.7869 11.7869 11.7927 11.7928 12.3692 12.3692 12.4226 12.4227 13.1172 13.1172 13.1433 13.1434 13.5109 13.5110 13.5552 13.5553 13.7993 13.7993 13.8213 13.8213 15.2340 15.2340 15.2468 15.2469 15.9839 15.9840 k = 0.1528 0.5000-0.0000 ( 3200 PWs) bands (ev): 2.3141 2.3142 2.3147 2.3147 6.2677 6.2677 6.2754 6.2754 8.1188 8.1188 8.1241 8.1241 9.2167 9.2167 9.2355 9.2355 10.2526 10.2526 10.2628 10.2629 10.7266 10.7267 10.7533 10.7534 11.3010 11.3011 11.3059 11.3060 11.4334 11.4334 11.4448 11.4449 11.7930 11.7930 11.7991 11.7991 12.3756 12.3756 12.4294 12.4294 13.0998 13.0999 13.1254 13.1254 13.4986 13.4986 13.5429 13.5430 13.8106 13.8106 13.8321 13.8321 15.2266 15.2267 15.2407 15.2407 16.0413 16.0414 k = 0.1667 0.5000-0.0000 ( 3204 PWs) bands (ev): 2.3424 2.3424 2.3430 2.3430 6.1919 6.1919 6.1994 6.1994 8.1294 8.1294 8.1343 8.1343 9.2457 9.2457 9.2646 9.2647 10.2372 10.2373 10.2472 10.2472 10.7036 10.7037 10.7307 10.7307 11.3210 11.3210 11.3255 11.3256 11.4516 11.4516 11.4641 11.4642 11.8001 11.8002 11.8067 11.8068 12.3823 12.3823 12.4363 12.4363 13.0813 13.0814 13.1063 13.1063 13.4849 13.4849 13.5292 13.5292 13.8234 13.8234 13.8445 13.8445 15.2178 15.2179 15.2330 15.2331 16.1025 16.1026 k = 0.1806 0.5000-0.0000 ( 3196 PWs) bands (ev): 2.3729 2.3730 2.3736 2.3736 6.1122 6.1122 6.1196 6.1196 8.1434 8.1434 8.1479 8.1479 9.2731 9.2731 9.2921 9.2921 10.2216 10.2217 10.2311 10.2311 10.6800 10.6801 10.7072 10.7073 11.3413 11.3414 11.3451 11.3452 11.4694 11.4694 11.4829 11.4830 11.8086 11.8087 11.8160 11.8161 12.3891 12.3891 12.4433 12.4433 13.0619 13.0619 13.0862 13.0863 13.4702 13.4703 13.5143 13.5144 13.8375 13.8375 13.8584 13.8584 15.2075 15.2075 15.2238 15.2239 16.1664 16.1665 k = 0.1944 0.5000-0.0000 ( 3196 PWs) bands (ev): 2.4058 2.4058 2.4065 2.4065 6.0293 6.0293 6.0365 6.0366 8.1606 8.1606 8.1648 8.1648 9.2986 9.2986 9.3176 9.3176 10.2056 10.2056 10.2144 10.2144 10.6558 10.6559 10.6831 10.6832 11.3614 11.3615 11.3643 11.3644 11.4866 11.4867 11.5008 11.5009 11.8187 11.8188 11.8271 11.8271 12.3959 12.3959 12.4502 12.4503 13.0414 13.0414 13.0651 13.0652 13.4548 13.4549 13.4985 13.4986 13.8527 13.8527 13.8734 13.8734 15.1957 15.1957 15.2131 15.2131 16.2318 16.2318 k = 0.2083 0.5000-0.0000 ( 3190 PWs) bands (ev): 2.4408 2.4409 2.4416 2.4416 5.9437 5.9437 5.9507 5.9507 8.1809 8.1809 8.1848 8.1848 9.3221 9.3222 9.3410 9.3410 10.1891 10.1891 10.1971 10.1971 10.6313 10.6314 10.6586 10.6587 11.3809 11.3809 11.3829 11.3830 11.5034 11.5034 11.5181 11.5182 11.8307 11.8308 11.8402 11.8402 12.4025 12.4025 12.4569 12.4569 13.0200 13.0200 13.0431 13.0432 13.4388 13.4389 13.4821 13.4822 13.8690 13.8690 13.8896 13.8896 15.1825 15.1825 15.2009 15.2009 16.2968 16.2968 k = 0.2222 0.5000-0.0000 ( 3192 PWs) bands (ev): 2.4781 2.4781 2.4789 2.4789 5.8558 5.8558 5.8626 5.8627 8.2041 8.2041 8.2077 8.2077 9.3436 9.3436 9.3622 9.3623 10.1718 10.1718 10.1789 10.1789 10.6068 10.6069 10.6340 10.6341 11.3983 11.3984 11.4008 11.4009 11.5200 11.5200 11.5348 11.5349 11.8449 11.8449 11.8555 11.8555 12.4087 12.4087 12.4629 12.4630 12.9977 12.9977 13.0202 13.0202 13.4226 13.4227 13.4652 13.4653 13.8862 13.8862 13.9067 13.9067 15.1679 15.1679 15.1872 15.1872 16.3591 16.3592 k = 0.2361 0.5000-0.0000 ( 3192 PWs) bands (ev): 2.5174 2.5175 2.5183 2.5184 5.7662 5.7663 5.7729 5.7729 8.2302 8.2302 8.2334 8.2335 9.3630 9.3630 9.3813 9.3813 10.1536 10.1536 10.1595 10.1595 10.5826 10.5827 10.6097 10.6098 11.4132 11.4132 11.4176 11.4177 11.5369 11.5369 11.5516 11.5517 11.8613 11.8613 11.8729 11.8729 12.4143 12.4143 12.4683 12.4683 12.9746 12.9747 12.9965 12.9965 13.4063 13.4064 13.4481 13.4482 13.9041 13.9041 13.9245 13.9245 15.1520 15.1521 15.1721 15.1722 16.4160 16.4161 k = 0.2500 0.5000-0.0000 ( 3196 PWs) bands (ev): 2.5588 2.5588 2.5598 2.5598 5.6754 5.6754 5.6818 5.6818 8.2587 8.2588 8.2618 8.2618 9.3802 9.3802 9.3982 9.3982 10.1341 10.1341 10.1387 10.1388 10.5591 10.5592 10.5858 10.5859 11.4253 11.4254 11.4322 11.4323 11.5546 11.5546 11.5692 11.5693 11.8799 11.8799 11.8923 11.8924 12.4190 12.4191 12.4727 12.4727 12.9508 12.9508 12.9720 12.9720 13.3901 13.3902 13.4311 13.4311 13.9228 13.9228 13.9429 13.9429 15.1349 15.1349 15.1556 15.1557 16.4640 16.4640 k = 0.2639 0.5000-0.0000 ( 3184 PWs) bands (ev): 2.6022 2.6022 2.6032 2.6032 5.5838 5.5838 5.5899 5.5899 8.2898 8.2898 8.2925 8.2925 9.3954 9.3954 9.4130 9.4131 10.1131 10.1131 10.1164 10.1164 10.5366 10.5367 10.5628 10.5629 11.4347 11.4348 11.4440 11.4441 11.5736 11.5737 11.5882 11.5883 11.9006 11.9007 11.9138 11.9139 12.4229 12.4229 12.4759 12.4760 12.9264 12.9264 12.9469 12.9470 13.3743 13.3744 13.4142 13.4143 13.9420 13.9421 13.9620 13.9620 15.1166 15.1167 15.1379 15.1380 16.4990 16.4991 k = 0.2778 0.5000-0.0000 ( 3188 PWs) bands (ev): 2.6474 2.6474 2.6484 2.6484 5.4917 5.4917 5.4976 5.4976 8.3229 8.3229 8.3255 8.3255 9.4086 9.4086 9.4258 9.4259 10.0901 10.0902 10.0921 10.0921 10.5155 10.5156 10.5409 10.5410 11.4414 11.4415 11.4527 11.4527 11.5941 11.5942 11.6089 11.6090 11.9232 11.9233 11.9370 11.9370 12.4254 12.4255 12.4776 12.4776 12.9014 12.9014 12.9213 12.9213 13.3590 13.3591 13.3977 13.3978 13.9617 13.9617 13.9814 13.9814 15.0973 15.0974 15.1190 15.1191 16.5175 16.5176 k = 0.2917 0.5000-0.0000 ( 3190 PWs) bands (ev): 2.6943 2.6943 2.6954 2.6954 5.3996 5.3996 5.4053 5.4053 8.3581 8.3581 8.3604 8.3604 9.4199 9.4199 9.4368 9.4368 10.0646 10.0646 10.0661 10.0661 10.4959 10.4960 10.5204 10.5205 11.4458 11.4458 11.4584 11.4585 11.6162 11.6163 11.6314 11.6314 11.9474 11.9475 11.9616 11.9616 12.4266 12.4266 12.4776 12.4776 12.8760 12.8760 12.8953 12.8953 13.3443 13.3444 13.3817 13.3818 13.9817 13.9817 14.0011 14.0011 15.0770 15.0771 15.0990 15.0991 16.5179 16.5179 k = 0.3056 0.5000-0.0000 ( 3186 PWs) bands (ev): 2.7427 2.7428 2.7439 2.7439 5.3079 5.3079 5.3133 5.3133 8.3950 8.3950 8.3971 8.3971 9.4294 9.4295 9.4460 9.4460 10.0360 10.0360 10.0386 10.0387 10.4782 10.4783 10.5016 10.5017 11.4482 11.4483 11.4617 11.4617 11.6399 11.6399 11.6554 11.6554 11.9731 11.9731 11.9875 11.9875 12.4261 12.4262 12.4757 12.4758 12.8503 12.8503 12.8690 12.8690 13.3305 13.3306 13.3663 13.3664 14.0019 14.0020 14.0209 14.0210 15.0560 15.0561 15.0780 15.0781 16.5024 16.5024 k = 0.3194 0.5000-0.0000 ( 3190 PWs) bands (ev): 2.7926 2.7927 2.7939 2.7939 5.2169 5.2170 5.2221 5.2221 8.4334 8.4334 8.4353 8.4353 9.4373 9.4373 9.4536 9.4537 10.0048 10.0048 10.0092 10.0092 10.4624 10.4625 10.4845 10.4846 11.4492 11.4492 11.4628 11.4629 11.6648 11.6648 11.6807 11.6807 11.9997 11.9997 12.0143 12.0143 12.4239 12.4239 12.4717 12.4718 12.8244 12.8245 12.8426 12.8427 13.3175 13.3176 13.3515 13.3516 14.0223 14.0223 14.0408 14.0409 15.0343 15.0344 15.0563 15.0564 16.4762 16.4762 k = 0.3333 0.5000-0.0000 ( 3206 PWs) bands (ev): 2.8437 2.8437 2.8450 2.8450 5.1272 5.1272 5.1321 5.1321 8.4730 8.4730 8.4747 8.4748 9.4436 9.4436 9.4598 9.4598 9.9714 9.9715 9.9776 9.9776 10.4486 10.4487 10.4692 10.4693 11.4490 11.4491 11.4625 11.4625 11.6907 11.6907 11.7070 11.7070 12.0270 12.0270 12.0417 12.0417 12.4197 12.4197 12.4654 12.4655 12.7985 12.7985 12.8163 12.8163 13.3055 13.3056 13.3376 13.3377 14.0425 14.0426 14.0606 14.0607 15.0121 15.0122 15.0338 15.0339 16.4446 16.4447 k = 0.3472 0.5000-0.0000 ( 3192 PWs) bands (ev): 2.8957 2.8957 2.8970 2.8970 5.0391 5.0391 5.0437 5.0438 8.5136 8.5136 8.5152 8.5152 9.4485 9.4486 9.4647 9.4648 9.9363 9.9363 9.9441 9.9441 10.4368 10.4369 10.4558 10.4559 11.4482 11.4483 11.4612 11.4612 11.7175 11.7176 11.7341 11.7341 12.0549 12.0549 12.0696 12.0696 12.4137 12.4137 12.4570 12.4570 12.7728 12.7729 12.7903 12.7903 13.2947 13.2948 13.3248 13.3249 14.0628 14.0628 14.0803 14.0804 14.9897 14.9898 15.0111 15.0112 16.4114 16.4114 k = 0.3611 0.5000-0.0000 ( 3192 PWs) bands (ev): 2.9482 2.9482 2.9496 2.9496 4.9531 4.9532 4.9575 4.9575 8.5547 8.5548 8.5563 8.5563 9.4521 9.4521 9.4684 9.4685 9.8996 9.8996 9.9091 9.9092 10.4267 10.4268 10.4441 10.4442 11.4470 11.4470 11.4592 11.4592 11.7449 11.7449 11.7616 11.7616 12.0829 12.0829 12.0976 12.0977 12.4056 12.4056 12.4461 12.4462 12.7475 12.7475 12.7647 12.7647 13.2849 13.2850 13.3128 13.3129 14.0827 14.0827 14.0995 14.0996 14.9675 14.9676 14.9882 14.9883 16.3787 16.3787 k = 0.3750 0.5000-0.0000 ( 3184 PWs) bands (ev): 3.0009 3.0009 3.0023 3.0023 4.8699 4.8699 4.8739 4.8740 8.5961 8.5961 8.5977 8.5977 9.4544 9.4545 9.4711 9.4711 9.8621 9.8621 9.8732 9.8732 10.4184 10.4185 10.4340 10.4341 11.4455 11.4455 11.4568 11.4569 11.7725 11.7725 11.7893 11.7893 12.1109 12.1109 12.1255 12.1255 12.3956 12.3956 12.4331 12.4332 12.7226 12.7227 12.7397 12.7398 13.2763 13.2764 13.3018 13.3019 14.1022 14.1022 14.1182 14.1183 14.9456 14.9457 14.9654 14.9655 16.3478 16.3478 k = 0.3889 0.5000-0.0000 ( 3192 PWs) bands (ev): 3.0532 3.0532 3.0546 3.0546 4.7900 4.7900 4.7937 4.7938 8.6372 8.6372 8.6387 8.6388 9.4556 9.4556 9.4726 9.4726 9.8244 9.8244 9.8369 9.8369 10.4114 10.4116 10.4253 10.4254 11.4440 11.4440 11.4543 11.4543 11.8001 11.8001 11.8168 11.8168 12.1383 12.1384 12.1528 12.1528 12.3839 12.3839 12.4182 12.4182 12.6984 12.6985 12.7154 12.7155 13.2688 13.2689 13.2917 13.2918 14.1209 14.1209 14.1360 14.1361 14.9244 14.9245 14.9431 14.9433 16.3195 16.3195 k = 0.4028 0.5000-0.0000 ( 3196 PWs) bands (ev): 3.1044 3.1044 3.1057 3.1058 4.7142 4.7142 4.7177 4.7177 8.6773 8.6774 8.6789 8.6790 9.4557 9.4557 9.4731 9.4731 9.7874 9.7874 9.8011 9.8011 10.4058 10.4059 10.4179 10.4180 11.4425 11.4425 11.4516 11.4517 11.8274 11.8274 11.8437 11.8438 12.1650 12.1650 12.1793 12.1794 12.3708 12.3708 12.4017 12.4017 12.6751 12.6752 12.6921 12.6922 13.2624 13.2625 13.2827 13.2828 14.1387 14.1388 14.1527 14.1528 14.9043 14.9044 14.9217 14.9218 16.2942 16.2942 k = 0.4167 0.5000-0.0000 ( 3190 PWs) bands (ev): 3.1536 3.1536 3.1549 3.1549 4.6436 4.6437 4.6467 4.6468 8.7159 8.7159 8.7175 8.7176 9.4549 9.4549 9.4725 9.4725 9.7521 9.7522 9.7666 9.7666 10.4014 10.4015 10.4118 10.4119 11.4412 11.4413 11.4492 11.4492 11.8540 11.8540 11.8698 11.8698 12.1903 12.1904 12.2047 12.2047 12.3568 12.3569 12.3844 12.3844 12.6532 12.6533 12.6698 12.6699 13.2572 13.2573 13.2747 13.2749 14.1554 14.1555 14.1681 14.1682 14.8858 14.8860 14.9016 14.9017 16.2722 16.2722 k = 0.4306 0.5000-0.0000 ( 3186 PWs) bands (ev): 3.1996 3.1996 3.2008 3.2008 4.5795 4.5795 4.5822 4.5822 8.7519 8.7519 8.7536 8.7536 9.4533 9.4533 9.4706 9.4706 9.7199 9.7199 9.7345 9.7346 10.3980 10.3981 10.4066 10.4067 11.4402 11.4402 11.4469 11.4469 11.8793 11.8794 11.8941 11.8942 12.2136 12.2136 12.2282 12.2283 12.3426 12.3426 12.3670 12.3671 12.6329 12.6330 12.6488 12.6489 13.2531 13.2532 13.2678 13.2679 14.1706 14.1707 14.1818 14.1819 14.8694 14.8695 14.8832 14.8833 16.2536 16.2536 k = 0.4444 0.5000-0.0000 ( 3184 PWs) bands (ev): 3.2411 3.2411 3.2422 3.2422 4.5231 4.5232 4.5254 4.5255 8.7844 8.7844 8.7860 8.7860 9.4512 9.4512 9.4674 9.4674 9.6919 9.6919 9.7059 9.7059 10.3955 10.3956 10.4024 10.4025 11.4394 11.4394 11.4448 11.4448 11.9028 11.9028 11.9161 11.9161 12.2336 12.2337 12.2495 12.2496 12.3288 12.3288 12.3509 12.3510 12.6149 12.6150 12.6294 12.6295 13.2501 13.2502 13.2619 13.2620 14.1840 14.1841 14.1934 14.1934 14.8554 14.8555 14.8669 14.8671 16.2384 16.2384 k = 0.4583 0.5000-0.0000 ( 3176 PWs) bands (ev): 3.2763 3.2763 3.2772 3.2772 4.4764 4.4765 4.4782 4.4783 8.8119 8.8119 8.8133 8.8134 9.4490 9.4491 9.4630 9.4630 9.6695 9.6696 9.6818 9.6818 10.3939 10.3940 10.3990 10.3991 11.4390 11.4390 11.4430 11.4430 11.9234 11.9235 11.9346 11.9346 12.2493 12.2494 12.2676 12.2677 12.3164 12.3165 12.3379 12.3380 12.6000 12.6001 12.6123 12.6124 13.2482 13.2483 13.2571 13.2572 14.1952 14.1953 14.2025 14.2026 14.8443 14.8444 14.8533 14.8534 16.2267 16.2267 k = 0.4722 0.5000-0.0000 ( 3176 PWs) bands (ev): 3.3034 3.3034 3.3041 3.3041 4.4412 4.4413 4.4425 4.4425 8.8332 8.8332 8.8342 8.8343 9.4475 9.4475 9.4579 9.4579 9.6539 9.6539 9.6631 9.6631 10.3930 10.3931 10.3964 10.3965 11.4388 11.4388 11.4415 11.4415 11.9402 11.9402 11.9483 11.9484 12.2600 12.2601 12.2794 12.2794 12.3084 12.3085 12.3288 12.3289 12.5890 12.5891 12.5982 12.5983 13.2472 13.2473 13.2532 13.2533 14.2039 14.2040 14.2089 14.2090 14.8365 14.8367 14.8427 14.8428 16.2185 16.2185 k = 0.4861 0.5000-0.0000 ( 3176 PWs) bands (ev): 3.3207 3.3207 3.3210 3.3210 4.4194 4.4194 4.4200 4.4200 8.8467 8.8467 8.8473 8.8473 9.4474 9.4474 9.4530 9.4530 9.6456 9.6456 9.6504 9.6505 10.3928 10.3929 10.3945 10.3946 11.4390 11.4390 11.4403 11.4404 11.9519 11.9520 11.9563 11.9563 12.2672 12.2673 12.2794 12.2794 12.3103 12.3104 12.3227 12.3229 12.5831 12.5832 12.5879 12.5881 13.2472 13.2473 13.2502 13.2503 14.2098 14.2099 14.2124 14.2124 14.8324 14.8325 14.8355 14.8357 16.2137 16.2137 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): 3.3267 3.3267 3.3267 3.3267 4.4121 4.4121 4.4122 4.4122 8.8516 8.8516 8.8516 8.8516 9.4492 9.4492 9.4493 9.4493 9.6445 9.6445 9.6445 9.6445 10.3933 10.3933 10.3934 10.3934 11.4395 11.4395 11.4395 11.4395 11.9575 11.9575 11.9577 11.9577 12.2735 12.2735 12.2736 12.2736 12.3169 12.3169 12.3170 12.3170 12.5827 12.5827 12.5829 12.5829 13.2482 13.2482 13.2484 13.2484 14.2127 14.2127 14.2127 14.2127 14.8320 14.8320 14.8323 14.8323 16.2124 16.2124 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): 3.3267 3.3267 3.3267 3.3267 4.4121 4.4121 4.4122 4.4122 8.8516 8.8516 8.8516 8.8516 9.4492 9.4492 9.4493 9.4493 9.6445 9.6445 9.6445 9.6445 10.3933 10.3933 10.3934 10.3934 11.4395 11.4395 11.4395 11.4395 11.9575 11.9575 11.9577 11.9577 12.2735 12.2735 12.2736 12.2736 12.3169 12.3169 12.3170 12.3170 12.5827 12.5827 12.5829 12.5829 13.2482 13.2482 13.2484 13.2484 14.2127 14.2127 14.2127 14.2127 14.8320 14.8320 14.8323 14.8323 16.2124 16.2124 k = 0.4900 0.4900-0.0000 ( 3180 PWs) bands (ev): 3.3134 3.3136 3.3278 3.3279 4.4132 4.4133 4.4264 4.4268 8.8472 8.8478 8.8508 8.8509 9.4283 9.4310 9.4490 9.4504 9.6474 9.6484 9.6638 9.6669 10.3928 10.3930 10.3938 10.3950 11.4379 11.4391 11.4396 11.4401 11.9529 11.9539 11.9566 11.9577 12.2583 12.2656 12.2743 12.2802 12.3082 12.3112 12.3253 12.3350 12.5789 12.5820 12.5873 12.5914 13.2469 13.2474 13.2502 13.2505 14.2069 14.2107 14.2117 14.2126 14.8316 14.8335 14.8362 14.8392 16.2122 16.2128 k = 0.4800 0.4800-0.0000 ( 3184 PWs) bands (ev): 3.2757 3.2761 3.3311 3.3314 4.4165 4.4168 4.4676 4.4683 8.8349 8.8362 8.8482 8.8486 9.3844 9.3881 9.4492 9.4518 9.6571 9.6590 9.7105 9.7151 10.3920 10.3926 10.3956 10.3983 11.4347 11.4372 11.4401 11.4411 11.9426 11.9451 11.9523 11.9552 12.2394 12.2521 12.2613 12.2815 12.3055 12.3135 12.3392 12.3557 12.5791 12.5851 12.5956 12.6045 13.2466 13.2474 13.2529 13.2536 14.1947 14.2025 14.2086 14.2107 14.8330 14.8369 14.8499 14.8559 16.2124 16.2137 k = 0.4700 0.4700-0.0000 ( 3184 PWs) bands (ev): 3.2183 3.2188 3.3367 3.3371 4.4221 4.4225 4.5310 4.5320 8.8154 8.8171 8.8436 8.8441 9.3338 9.3377 9.4499 9.4535 9.6732 9.6756 9.7679 9.7733 10.3907 10.3918 10.3992 10.4035 11.4298 11.4337 11.4411 11.4425 11.9273 11.9311 11.9456 11.9503 12.2195 12.2326 12.2441 12.2702 12.3117 12.3205 12.3572 12.3767 12.5825 12.5918 12.6078 12.6213 13.2472 13.2484 13.2567 13.2577 14.1769 14.1880 14.2041 14.2072 14.8360 14.8419 14.8731 14.8813 16.2129 16.2150 k = 0.4600 0.4600-0.0000 ( 3184 PWs) bands (ev): 3.1465 3.1471 3.3446 3.3451 4.4299 4.4305 4.6112 4.6125 8.7895 8.7917 8.8359 8.8366 9.2837 9.2875 9.4511 9.4553 9.6947 9.6975 9.8288 9.8349 10.3891 10.3906 10.4049 10.4107 11.4234 11.4285 11.4425 11.4444 11.9081 11.9128 11.9367 11.9431 12.1994 12.2104 12.2235 12.2504 12.3230 12.3308 12.3767 12.3974 12.5881 12.6015 12.6234 12.6407 13.2488 13.2503 13.2612 13.2627 14.1549 14.1686 14.1983 14.2024 14.8405 14.8483 14.9044 14.9141 16.2138 16.2166 k = 0.4500 0.4500-0.0000 ( 3187 PWs) bands (ev): 3.0649 3.0655 3.3547 3.3553 4.4399 4.4406 4.7037 4.7052 8.7582 8.7606 8.8240 8.8249 9.2378 9.2413 9.4524 9.4571 9.7208 9.7237 9.8905 9.8972 10.3871 10.3890 10.4126 10.4200 11.4154 11.4217 11.4443 11.4466 11.8860 11.8914 11.9257 11.9337 12.1794 12.1863 12.2009 12.2260 12.3346 12.3438 12.3968 12.4175 12.5957 12.6136 12.6418 12.6617 13.2515 13.2532 13.2666 13.2688 14.1298 14.1453 14.1914 14.1963 14.8463 14.8562 14.9425 14.9529 16.2151 16.2185 k = 0.4400 0.4400-0.0000 ( 3191 PWs) bands (ev): 2.9768 2.9774 3.3671 3.3678 4.4521 4.4530 4.8051 4.8068 8.7223 8.7248 8.8065 8.8077 9.1986 9.2018 9.4539 9.4590 9.7504 9.7532 9.9511 9.9585 10.3849 10.3874 10.4227 10.4317 11.4060 11.4135 11.4464 11.4491 11.8621 11.8678 11.9127 11.9221 12.1587 12.1606 12.1782 12.1989 12.3454 12.3582 12.4172 12.4369 12.6049 12.6276 12.6623 12.6837 13.2553 13.2572 13.2729 13.2760 14.1025 14.1193 14.1834 14.1892 14.8534 14.8654 14.9860 14.9965 16.2166 16.2208 k = 0.4300 0.4300-0.0000 ( 3195 PWs) bands (ev): 2.8846 2.8852 3.3817 3.3825 4.4665 4.4676 4.9128 4.9147 8.6825 8.6851 8.7827 8.7840 9.1679 9.1706 9.4556 9.4609 9.7825 9.7850 10.0094 10.0177 10.3825 10.3858 10.4355 10.4463 11.3953 11.4039 11.4488 11.4518 11.8371 11.8429 11.8978 11.9085 12.1298 12.1408 12.1557 12.1710 12.3547 12.3724 12.4376 12.4556 12.6156 12.6431 12.6843 12.7065 13.2602 13.2623 13.2798 13.2844 14.0740 14.0916 14.1748 14.1813 14.8616 14.8757 15.0339 15.0439 16.2185 16.2234 k = 0.4200 0.4200-0.0000 ( 3187 PWs) bands (ev): 2.7899 2.7905 3.3985 3.3995 4.4831 4.4843 5.0252 5.0272 8.6395 8.6420 8.7522 8.7536 9.1464 9.1486 9.4573 9.4628 9.8163 9.8185 10.0643 10.0733 10.3803 10.3845 10.4516 10.4642 11.3835 11.3931 11.4513 11.4546 11.8117 11.8176 11.8813 11.8932 12.0984 12.1213 12.1313 12.1459 12.3621 12.3853 12.4582 12.4740 12.6277 12.6601 12.7075 12.7298 13.2657 13.2688 13.2874 13.2939 14.0450 14.0629 14.1657 14.1728 14.8707 14.8870 15.0852 15.0944 16.2207 16.2263 k = 0.4100 0.4100-0.0000 ( 3197 PWs) bands (ev): 2.6940 2.6946 3.4176 3.4186 4.5017 4.5031 5.1409 5.1431 8.5936 8.5958 8.7161 8.7174 9.1333 9.1352 9.4591 9.4648 9.8510 9.8528 10.1144 10.1238 10.3786 10.3842 10.4715 10.4858 11.3706 11.3811 11.4537 11.4571 11.7862 11.7920 11.8632 11.8762 12.0656 12.0965 12.1082 12.1255 12.3670 12.3956 12.4787 12.4924 12.6410 12.6780 12.7315 12.7534 13.2720 13.2768 13.2957 13.3046 14.0156 14.0336 14.1561 14.1639 14.8806 14.8992 15.1390 15.1469 16.2231 16.2295 k = 0.4000 0.4000-0.0000 ( 3199 PWs) bands (ev): 2.5976 2.5982 3.4389 3.4400 4.5224 4.5240 5.2590 5.2613 8.5452 8.5471 8.6760 8.6770 9.1275 9.1291 9.4610 9.4669 9.8859 9.8871 10.1583 10.1674 10.3779 10.3854 10.4959 10.5118 11.3569 11.3684 11.4561 11.4594 11.7611 11.7666 11.8439 11.8579 12.0320 12.0649 12.0904 12.1079 12.3691 12.4026 12.4992 12.5114 12.6555 12.6966 12.7561 12.7773 13.2790 13.2863 13.3046 13.3166 13.9865 14.0043 14.1465 14.1549 14.8911 14.9122 15.1947 15.2010 16.2257 16.2329 k = 0.3900 0.3900-0.0000 ( 3195 PWs) bands (ev): 2.5015 2.5020 3.4623 3.4636 4.5452 4.5469 5.3787 5.3812 8.4947 8.4962 8.6334 8.6343 9.1274 9.1289 9.4630 9.4691 9.9202 9.9210 10.1950 10.2027 10.3792 10.3893 10.5252 10.5423 11.3428 11.3550 11.4580 11.4612 11.7367 11.7418 11.8237 11.8386 11.9979 12.0316 12.0746 12.0921 12.3681 12.4055 12.5195 12.5315 12.6711 12.7158 12.7812 12.8016 13.2866 13.2973 13.3140 13.3298 13.9579 13.9754 14.1370 14.1460 14.9022 14.9257 15.2514 15.2561 16.2284 16.2365 k = 0.3800 0.3800-0.0000 ( 3185 PWs) bands (ev): 2.4059 2.4064 3.4880 3.4894 4.5699 4.5718 5.4994 5.5021 8.4423 8.4435 8.5898 8.5910 9.1315 9.1330 9.4652 9.4715 9.9532 9.9539 10.2235 10.2287 10.3833 10.3967 10.5595 10.5771 11.3284 11.3414 11.4594 11.4621 11.7133 11.7178 11.8027 11.8184 11.9635 11.9977 12.0601 12.0777 12.3638 12.4039 12.5400 12.5527 12.6877 12.7352 12.8068 12.8262 13.2947 13.3098 13.3238 13.3441 13.9301 13.9472 14.1278 14.1373 14.9135 14.9397 15.3083 15.3122 16.2311 16.2402 k = 0.3700 0.3700-0.0000 ( 3187 PWs) bands (ev): 2.3113 2.3117 3.5158 3.5174 4.5966 4.5986 5.6206 5.6234 8.3884 8.3896 8.5462 8.5479 9.1386 9.1402 9.4677 9.4740 9.9838 9.9851 10.2436 10.2458 10.3912 10.4078 10.5978 10.6154 11.3139 11.3275 11.4598 11.4618 11.6909 11.6947 11.7811 11.7977 11.9291 11.9636 12.0469 12.0648 12.3563 12.3978 12.5608 12.5746 12.7050 12.7548 12.8325 12.8510 13.3034 13.3236 13.3339 13.3595 13.9032 13.9197 14.1190 14.1291 14.9249 14.9538 15.3643 15.3689 16.2337 16.2439 k = 0.3600 0.3600-0.0000 ( 3183 PWs) bands (ev): 2.2179 2.2183 3.5458 3.5475 4.6251 4.6272 5.7416 5.7447 8.3334 8.3350 8.5035 8.5059 9.1477 9.1495 9.4704 9.4767 10.0115 10.0138 10.2553 10.2576 10.4029 10.4221 10.6390 10.6561 11.2997 11.3140 11.4590 11.4599 11.6700 11.6726 11.7591 11.7765 11.8949 11.9298 12.0352 12.0533 12.3456 12.3874 12.5821 12.5972 12.7230 12.7744 12.8584 12.8760 13.3125 13.3386 13.3444 13.3759 13.8775 13.8934 14.1108 14.1215 14.9362 14.9679 15.4189 15.4259 16.2360 16.2474 k = 0.3500 0.3500-0.0000 ( 3195 PWs) bands (ev): 2.1260 2.1264 3.5779 3.5797 4.6553 4.6576 5.8621 5.8653 8.2781 8.2801 8.4622 8.4652 9.1579 9.1600 9.4734 9.4796 10.0354 10.0387 10.2616 10.2659 10.4176 10.4383 10.6818 10.6981 11.2861 11.3009 11.4559 11.4568 11.6504 11.6517 11.7366 11.7549 11.8611 11.8962 12.0250 12.0433 12.3317 12.3729 12.6037 12.6201 12.7414 12.7938 12.8844 12.9011 13.3220 13.3544 13.3553 13.3930 13.8531 13.8685 14.1033 14.1145 14.9471 14.9817 15.4720 15.4822 16.2377 16.2504 k = 0.3400 0.3400-0.0000 ( 3199 PWs) bands (ev): 2.0358 2.0361 3.6122 3.6141 4.6873 4.6898 5.9813 5.9848 8.2230 8.2255 8.4226 8.4262 9.1686 9.1710 9.4770 9.4830 10.0545 10.0587 10.2666 10.2723 10.4345 10.4557 10.7247 10.7401 11.2735 11.2886 11.4498 11.4525 11.6321 11.6325 11.7138 11.7329 11.8281 11.8634 12.0165 12.0350 12.3152 12.3550 12.6257 12.6433 12.7602 12.8130 12.9104 12.9264 13.3318 13.3658 13.3719 13.4110 13.8303 13.8452 14.0966 14.1085 14.9573 14.9950 15.5233 15.5372 16.2384 16.2527 k = 0.3300 0.3300-0.0000 ( 3203 PWs) bands (ev): 1.9473 1.9476 3.6485 3.6506 4.7209 4.7235 6.0988 6.1025 8.1688 8.1717 8.3851 8.3894 9.1789 9.1817 9.4812 9.4869 10.0679 10.0728 10.2728 10.2790 10.4526 10.4736 10.7668 10.7814 11.2620 11.2775 11.4412 11.4461 11.6141 11.6161 11.6904 11.7105 11.7962 11.8314 12.0098 12.0283 12.2962 12.3338 12.6479 12.6668 12.7791 12.8319 12.9366 12.9519 13.3419 13.3767 13.3897 13.4295 13.8093 13.8238 14.0909 14.1034 14.9666 15.0074 15.5724 15.5905 16.2377 16.2537 k = 0.3200 0.3200-0.0000 ( 3195 PWs) bands (ev): 1.8608 1.8610 3.6869 3.6891 4.7559 4.7588 6.2138 6.2177 8.1160 8.1193 8.3500 8.3549 9.1883 9.1915 9.4862 9.4915 10.0751 10.0803 10.2816 10.2875 10.4714 10.4917 10.8073 10.8211 11.2520 11.2678 11.4301 11.4374 11.5977 11.6012 11.6665 11.6876 11.7657 11.8005 12.0045 12.0231 12.2753 12.3102 12.6704 12.6905 12.7980 12.8506 12.9628 12.9777 13.3522 13.3877 13.4082 13.4484 13.7904 13.8046 14.0862 14.0994 14.9744 15.0184 15.6186 15.6415 16.2346 16.2528 k = 0.3100 0.3100-0.0000 ( 3191 PWs) bands (ev): 1.7762 1.7765 3.7274 3.7297 4.7925 4.7954 6.3254 6.3296 8.0653 8.0689 8.3176 8.3230 9.1959 9.1997 9.4921 9.4969 10.0763 10.0814 10.2935 10.2985 10.4903 10.5097 10.8455 10.8585 11.2437 11.2597 11.4166 11.4263 11.5829 11.5872 11.6420 11.6641 11.7370 11.7708 12.0003 12.0189 12.2530 12.2846 12.6930 12.7141 12.8169 12.8689 12.9890 13.0035 13.3626 13.3987 13.4271 13.4675 13.7737 13.7878 14.0827 14.0965 14.9804 15.0276 15.6614 15.6896 16.2280 16.2486 k = 0.3000 0.3000-0.0000 ( 3199 PWs) bands (ev): 1.6938 1.6940 3.7698 3.7723 4.8302 4.8334 6.4327 6.4372 8.0174 8.0213 8.2883 8.2942 9.2011 9.2054 9.4992 9.5033 10.0722 10.0771 10.3079 10.3115 10.5091 10.5274 10.8808 10.8933 11.2370 11.2532 11.4011 11.4127 11.5693 11.5736 11.6171 11.6403 11.7102 11.7424 11.9965 12.0154 12.2300 12.2576 12.7154 12.7375 12.8356 12.8867 13.0151 13.0294 13.3730 13.4095 13.4461 13.4864 13.7595 13.7736 14.0804 14.0949 14.9841 15.0343 15.7001 15.7341 16.2168 16.2398 k = 0.2900 0.2900-0.0000 ( 3201 PWs) bands (ev): 1.6135 1.6138 3.8143 3.8168 4.8692 4.8725 6.5343 6.5391 7.9732 7.9773 8.2625 8.2689 9.2033 9.2083 9.5074 9.5108 10.0640 10.0688 10.3240 10.3262 10.5275 10.5445 10.9131 10.9252 11.2321 11.2484 11.3839 11.3972 11.5561 11.5591 11.5928 11.6174 11.6854 11.7154 11.9919 12.0115 12.2072 12.2304 12.7379 12.7610 12.8543 12.9042 13.0413 13.0555 13.3834 13.4202 13.4648 13.5047 13.7480 13.7626 14.0795 14.0945 14.9849 15.0380 15.7339 15.7740 16.2009 16.2254 k = 0.2800 0.2800-0.0000 ( 3207 PWs) bands (ev): 1.5356 1.5358 3.8607 3.8634 4.9092 4.9126 6.6287 6.6338 7.9337 7.9380 8.2409 8.2477 9.2022 9.2077 9.5167 9.5194 10.0530 10.0576 10.3410 10.3418 10.5451 10.5609 10.9423 10.9542 11.2288 11.2452 11.3656 11.3802 11.5406 11.5421 11.5712 11.5970 11.6624 11.6898 11.9852 12.0062 12.1860 12.2043 12.7603 12.7843 12.8726 12.9213 13.0674 13.0816 13.3938 13.4307 13.4828 13.5221 13.7394 13.7548 14.0799 14.0955 14.9822 15.0378 15.7621 15.8083 16.1827 16.2064 k = 0.2700 0.2700-0.0000 ( 3207 PWs) bands (ev): 1.4599 1.4601 3.9090 3.9118 4.9501 4.9537 6.7139 6.7193 7.9002 7.9046 8.2243 8.2315 9.1974 9.2033 9.5268 9.5288 10.0401 10.0446 10.3577 10.3584 10.5618 10.5762 10.9685 10.9802 11.2267 11.2433 11.3468 11.3619 11.5196 11.5216 11.5554 11.5806 11.6410 11.6655 11.9749 11.9979 12.1672 12.1810 12.7829 12.8076 12.8908 12.9380 13.0937 13.1080 13.4040 13.4410 13.5000 13.5381 13.7342 13.7508 14.0817 14.0978 14.9756 15.0333 15.7843 15.8355 16.1662 16.1861 k = 0.2600 0.2600-0.0000 ( 3195 PWs) bands (ev): 1.3866 1.3868 3.9592 3.9622 4.9917 4.9955 6.7876 6.7934 7.8738 7.8781 8.2139 8.2213 9.1888 9.1951 9.5374 9.5387 10.0263 10.0306 10.3740 10.3756 10.5773 10.5904 10.9918 11.0035 11.2253 11.2423 11.3280 11.3431 11.4944 11.4975 11.5443 11.5679 11.6213 11.6424 11.9599 11.9851 12.1518 12.1623 12.8056 12.8309 12.9089 12.9545 13.1201 13.1346 13.4142 13.4510 13.5157 13.5524 13.7326 13.7506 14.0851 14.1015 14.9646 15.0238 15.8007 15.8551 16.1544 16.1665 k = 0.2500 0.2500-0.0000 ( 3195 PWs) bands (ev): 1.3158 1.3159 4.0112 4.0143 5.0339 5.0378 6.8476 6.8537 7.8555 7.8595 8.2109 8.2184 9.1764 9.1829 9.5477 9.5486 10.0122 10.0162 10.3901 10.3925 10.5915 10.6033 11.0125 11.0241 11.2235 11.2412 11.3102 11.3242 11.4676 11.4717 11.5351 11.5572 11.6032 11.6207 11.9397 11.9665 12.1396 12.1491 12.8285 12.8543 12.9266 12.9705 13.1464 13.1612 13.4241 13.4608 13.5294 13.5645 13.7343 13.7543 14.0899 14.1066 14.9491 15.0090 15.8128 15.8675 16.1443 16.1470 k = 0.2400 0.2400-0.0000 ( 3195 PWs) bands (ev): 1.2474 1.2475 4.0651 4.0683 5.0764 5.0805 6.8919 6.8982 7.8456 7.8492 8.2171 8.2244 9.1604 9.1670 9.5571 9.5578 9.9983 10.0021 10.4062 10.4091 10.6042 10.6149 11.0308 11.0424 11.2197 11.2389 11.2947 11.3062 11.4403 11.4455 11.5260 11.5472 11.5872 11.6004 11.9153 11.9426 12.1308 12.1404 12.8516 12.8779 12.9441 12.9862 13.1727 13.1878 13.4339 13.4702 13.5411 13.5744 13.7395 13.7615 14.0962 14.1130 14.9291 14.9890 15.8227 15.8753 16.1202 16.1334 k = 0.2300 0.2300-0.0000 ( 3187 PWs) bands (ev): 1.1816 1.1817 4.1207 4.1241 5.1192 5.1234 6.9195 6.9260 7.8434 7.8463 8.2342 8.2412 9.1411 9.1477 9.5646 9.5656 9.9854 9.9888 10.4221 10.4253 10.6155 10.6251 11.0469 11.0586 11.2122 11.2334 11.2829 11.2906 11.4133 11.4199 11.5159 11.5368 11.5737 11.5818 11.8880 11.9150 12.1245 12.1343 12.8751 12.9017 12.9614 13.0016 13.1991 13.2145 13.4434 13.4792 13.5504 13.5823 13.7479 13.7720 14.1039 14.1206 14.9048 14.9641 15.8327 15.8815 16.0893 16.1111 k = 0.2200 0.2200-0.0000 ( 3181 PWs) bands (ev): 1.1183 1.1184 4.1780 4.1815 5.1620 5.1663 6.9307 6.9373 7.8471 7.8492 8.2637 8.2700 9.1188 9.1253 9.5694 9.5710 9.9738 9.9769 10.4378 10.4411 10.6253 10.6339 11.0609 11.0725 11.1999 11.2231 11.2751 11.2789 11.3873 11.3957 11.5043 11.5252 11.5625 11.5654 11.8593 11.8856 12.1197 12.1293 12.8990 12.9259 12.9784 13.0167 13.2252 13.2409 13.4526 13.4880 13.5576 13.5884 13.7589 13.7849 14.1127 14.1292 14.8769 14.9350 15.8444 15.8887 16.0543 16.0804 k = 0.2100 0.2100-0.0000 ( 3185 PWs) bands (ev): 1.0576 1.0577 4.2369 4.2406 5.2045 5.2090 6.9270 6.9337 7.8544 7.8561 8.3059 8.3113 9.0938 9.1003 9.5706 9.5728 9.9642 9.9671 10.4534 10.4565 10.6336 10.6414 11.0725 11.0839 11.1841 11.2079 11.2699 11.2712 11.3624 11.3729 11.4910 11.5118 11.5511 11.5536 11.8303 11.8560 12.1152 12.1243 12.9230 12.9503 12.9952 13.0315 13.2510 13.2670 13.4615 13.4962 13.5627 13.5928 13.7719 13.7995 14.1224 14.1386 14.8459 14.9025 15.8586 15.8987 16.0180 16.0466 k = 0.2000 0.2000-0.0000 ( 3189 PWs) bands (ev): 0.9995 0.9996 4.2975 4.3013 5.2467 5.2512 6.9108 6.9176 7.8632 7.8654 8.3601 8.3646 9.0668 9.0731 9.5673 9.5701 9.9570 9.9600 10.4688 10.4715 10.6407 10.6476 11.0807 11.0917 11.1674 11.1899 11.2653 11.2657 11.3394 11.3519 11.4765 11.4964 11.5393 11.5456 11.8026 11.8277 12.1102 12.1185 12.9473 12.9750 13.0118 13.0463 13.2762 13.2924 13.4701 13.5040 13.5660 13.5959 13.7864 13.8153 14.1328 14.1486 14.8126 14.8674 15.8751 15.9119 15.9833 16.0144 k = 0.1900 0.1900-0.0000 ( 3179 PWs) bands (ev): 0.9441 0.9442 4.3596 4.3636 5.2882 5.2928 6.8843 6.8912 7.8731 7.8762 8.4246 8.4282 9.0382 9.0444 9.5587 9.5621 9.9529 9.9561 10.4842 10.4862 10.6465 10.6529 11.0838 11.0939 11.1528 11.1718 11.2602 11.2609 11.3189 11.3330 11.4609 11.4791 11.5295 11.5387 11.7774 11.8019 12.1041 12.1116 12.9717 13.0000 13.0283 13.0611 13.3010 13.3173 13.4784 13.5114 13.5678 13.5978 13.8021 13.8318 14.1434 14.1587 14.7779 14.8307 15.8919 15.9279 15.9533 15.9893 k = 0.1800 0.1800-0.0000 ( 3179 PWs) bands (ev): 0.8914 0.8915 4.4232 4.4273 5.3288 5.3335 6.8498 6.8568 7.8841 7.8881 8.4966 8.4997 9.0089 9.0151 9.5443 9.5482 9.9519 9.9556 10.4993 10.5005 10.6512 10.6570 11.0777 11.0892 11.1425 11.1567 11.2543 11.2554 11.3011 11.3158 11.4444 11.4599 11.5213 11.5326 11.7556 11.7795 12.0964 12.1031 12.9959 13.0249 13.0448 13.0761 13.3249 13.3412 13.4863 13.5182 13.5682 13.5984 13.8184 13.8488 14.1539 14.1686 14.7422 14.7931 15.9028 15.9248 15.9514 15.9793 k = 0.1700 0.1700-0.0000 ( 3175 PWs) bands (ev): 0.8414 0.8415 4.4881 4.4924 5.3684 5.3730 6.8089 6.8161 7.8966 7.9015 8.5732 8.5765 8.9799 8.9863 9.5239 9.5284 9.9542 9.9584 10.5141 10.5144 10.6547 10.6601 11.0620 11.0777 11.1334 11.1473 11.2481 11.2493 11.2863 11.3003 11.4267 11.4390 11.5151 11.5278 11.7378 11.7609 12.0871 12.0929 13.0196 13.0493 13.0617 13.0916 13.3478 13.3638 13.4939 13.5245 13.5673 13.5978 13.8353 13.8661 14.1639 14.1779 14.7062 14.7552 15.9014 15.9087 15.9745 15.9905 k = 0.1600 0.1600-0.0000 ( 3171 PWs) bands (ev): 0.7942 0.7942 4.5545 4.5589 5.4066 5.4113 6.7631 6.7703 7.9111 7.9167 8.6506 8.6549 8.9534 8.9604 9.4978 9.5027 9.9596 9.9642 10.5274 10.5287 10.6570 10.6622 11.0410 11.0600 11.1228 11.1398 11.2424 11.2435 11.2740 11.2861 11.4078 11.4167 11.5112 11.5249 11.7243 11.7463 12.0759 12.0810 13.0425 13.0709 13.0809 13.1077 13.3694 13.3851 13.5010 13.5302 13.5651 13.5958 13.8526 13.8836 14.1731 14.1863 14.6703 14.7175 15.8945 15.9017 16.0029 16.0147 k = 0.1500 0.1500-0.0000 ( 3171 PWs) bands (ev): 0.7497 0.7497 4.6220 4.6266 5.4433 5.4480 6.7132 6.7206 7.9281 7.9343 8.7218 8.7283 8.9346 8.9429 9.4666 9.4717 9.9675 9.9725 10.5396 10.5425 10.6581 10.6632 11.0179 11.0386 11.1091 11.1290 11.2381 11.2390 11.2634 11.2729 11.3880 11.3939 11.5097 11.5242 11.7146 11.7353 12.0628 12.0674 13.0643 13.0882 13.1037 13.1249 13.3895 13.4045 13.5078 13.5352 13.5620 13.5925 13.8703 13.9014 14.1811 14.1937 14.6349 14.6804 15.8930 15.9019 16.0351 16.0450 k = 0.1400 0.1400-0.0000 ( 3173 PWs) bands (ev): 0.7080 0.7080 4.6908 4.6956 5.4784 5.4829 6.6600 6.6675 7.9479 7.9548 8.7710 8.7795 8.9394 8.9487 9.4313 9.4365 9.9775 9.9829 10.5505 10.5555 10.6578 10.6631 10.9941 11.0157 11.0915 11.1128 11.2353 11.2360 11.2539 11.2607 11.3676 11.3716 11.5110 11.5259 11.7084 11.7276 12.0478 12.0522 13.0848 13.1036 13.1275 13.1430 13.4076 13.4218 13.5142 13.5391 13.5584 13.5880 13.8885 13.9195 14.1879 14.1997 14.6003 14.6441 15.8999 15.9097 16.0697 16.0790 k = 0.1300 0.1300-0.0000 ( 3169 PWs) bands (ev): 0.6691 0.6691 4.7607 4.7656 5.5115 5.5160 6.6040 6.6116 7.9710 7.9783 8.7822 8.7895 8.9849 8.9923 9.3935 9.3987 9.9891 9.9949 10.5595 10.5672 10.6561 10.6619 10.9705 10.9926 11.0700 11.0913 11.2334 11.2339 11.2455 11.2496 11.3472 11.3509 11.5149 11.5301 11.7050 11.7226 12.0308 12.0356 13.1040 13.1183 13.1511 13.1621 13.4232 13.4368 13.5201 13.5413 13.5554 13.5825 13.9072 13.9382 14.1934 14.2046 14.5665 14.6088 15.9151 15.9255 16.1061 16.1159 k = 0.1200 0.1200-0.0000 ( 3171 PWs) bands (ev): 0.6330 0.6330 4.8316 4.8367 5.5426 5.5469 6.5455 6.5532 7.9976 8.0052 8.7685 8.7740 9.0518 9.0576 9.3566 9.3616 10.0019 10.0078 10.5657 10.5769 10.6531 10.6594 10.9476 10.9700 11.0452 11.0656 11.2305 11.2324 11.2386 11.2400 11.3276 11.3319 11.5214 11.5368 11.7038 11.7198 12.0120 12.0175 13.1221 13.1327 13.1739 13.1816 13.4354 13.4491 13.5258 13.5409 13.5546 13.5766 13.9264 13.9573 14.1979 14.2083 14.5337 14.5744 15.9383 15.9491 16.1438 16.1547 k = 0.1100 0.1100-0.0000 ( 3167 PWs) bands (ev): 0.5997 0.5997 4.9034 4.9087 5.5715 5.5757 6.4850 6.4927 8.0277 8.0356 8.7462 8.7507 9.1128 9.1191 9.3307 9.3351 10.0154 10.0215 10.5678 10.5835 10.6492 10.6557 10.9261 10.9486 11.0183 11.0371 11.2252 11.2305 11.2310 11.2358 11.3096 11.3146 11.5302 11.5457 11.7043 11.7188 11.9917 11.9981 13.1391 13.1471 13.1958 13.2011 13.4430 13.4584 13.5310 13.5387 13.5555 13.5711 13.9463 13.9771 14.2014 14.2110 14.5020 14.5413 15.9688 15.9799 16.1826 16.1949 k = 0.1000 0.1000-0.0000 ( 3167 PWs) bands (ev): 0.5693 0.5693 4.9761 4.9815 5.5981 5.6021 6.4225 6.4303 8.0615 8.0696 8.7216 8.7255 9.1381 9.1459 9.3401 9.3440 10.0293 10.0354 10.5638 10.5851 10.6453 10.6514 10.9065 10.9288 10.9903 11.0077 11.2189 11.2229 11.2292 11.2334 11.2935 11.2989 11.5410 11.5566 11.7062 11.7191 11.9701 11.9775 13.1549 13.1622 13.2164 13.2200 13.4451 13.4642 13.5357 13.5373 13.5564 13.5672 13.9668 13.9976 14.2042 14.2129 14.4713 14.5091 16.0057 16.0172 16.2220 16.2359 k = 0.0900 0.0900-0.0000 ( 3169 PWs) bands (ev): 0.5417 0.5417 5.0494 5.0550 5.6223 5.6260 6.3583 6.3661 8.0989 8.1072 8.6972 8.7006 9.1163 9.1245 9.3947 9.3989 10.0432 10.0494 10.5521 10.5789 10.6423 10.6477 10.8892 10.9113 10.9627 10.9789 11.2131 11.2165 11.2269 11.2310 11.2791 11.2848 11.5537 11.5693 11.7088 11.7202 11.9472 11.9558 13.1698 13.1781 13.2358 13.2379 13.4417 13.4654 13.5374 13.5403 13.5567 13.5659 13.9878 14.0186 14.2064 14.2142 14.4415 14.4780 16.0479 16.0599 16.2616 16.2769 k = 0.0800 0.0800-0.0000 ( 3177 PWs) bands (ev): 0.5170 0.5170 5.1234 5.1292 5.6441 5.6475 6.2925 6.3002 8.1399 8.1484 8.6740 8.6770 9.0709 9.0790 9.4705 9.4755 10.0569 10.0629 10.5316 10.5622 10.6408 10.6452 10.8747 10.8962 10.9368 10.9520 11.2082 11.2112 11.2242 11.2282 11.2665 11.2720 11.5680 11.5835 11.7122 11.7221 11.9235 11.9332 13.1840 13.1945 13.2536 13.2545 13.4338 13.4612 13.5395 13.5444 13.5574 13.5663 14.0094 14.0402 14.2083 14.2150 14.4127 14.4478 16.0944 16.1070 16.3009 16.3173 k = 0.0700 0.0700-0.0000 ( 3179 PWs) bands (ev): 0.4952 0.4952 5.1979 5.2038 5.6633 5.6664 6.2252 6.2330 8.1844 8.1930 8.6527 8.6554 9.0160 9.0240 9.5529 9.5590 10.0701 10.0759 10.5025 10.5350 10.6401 10.6434 10.8635 10.8838 10.9139 10.9281 11.2043 11.2072 11.2213 11.2251 11.2553 11.2606 11.5838 11.5992 11.7158 11.7242 11.8991 11.9099 13.1980 13.2113 13.2693 13.2700 13.4226 13.4522 13.5431 13.5482 13.5589 13.5671 14.0314 14.0625 14.2097 14.2156 14.3848 14.4185 16.1440 16.1574 16.3391 16.3564 k = 0.0600 0.0600-0.0000 ( 3183 PWs) bands (ev): 0.4763 0.4763 5.2728 5.2789 5.6800 5.6827 6.1566 6.1643 8.2323 8.2408 8.6336 8.6360 8.9566 8.9645 9.6371 9.6445 10.0824 10.0879 10.4653 10.4979 10.6391 10.6415 10.8555 10.8740 10.8947 10.9075 11.2016 11.2044 11.2183 11.2218 11.2456 11.2504 11.6010 11.6162 11.7195 11.7265 11.8742 11.8860 13.2122 13.2283 13.2823 13.2844 13.4094 13.4396 13.5473 13.5517 13.5610 13.5678 14.0539 14.0853 14.2108 14.2160 14.3578 14.3899 16.1957 16.2099 16.3755 16.3933 k = 0.0500 0.0500-0.0000 ( 3175 PWs) bands (ev): 0.4603 0.4603 5.3479 5.3542 5.6942 5.6965 6.0868 6.0944 8.2832 8.2918 8.6171 8.6192 8.8946 8.9025 9.7212 9.7299 10.0936 10.0987 10.4208 10.4523 10.6377 10.6394 10.8505 10.8665 10.8795 10.8904 11.2000 11.2026 11.2154 11.2186 11.2370 11.2412 11.6194 11.6343 11.7232 11.7288 11.8492 11.8619 13.2265 13.2457 13.2932 13.2972 13.3951 13.4247 13.5517 13.5549 13.5631 13.5683 14.0767 14.1086 14.2115 14.2167 14.3317 14.3621 16.2483 16.2636 16.4093 16.4270 k = 0.0400 0.0400-0.0000 ( 3179 PWs) bands (ev): 0.4472 0.4472 5.4233 5.4296 5.7058 5.7077 6.0158 6.0235 8.3370 8.3456 8.6034 8.6051 8.8312 8.8390 9.8041 9.8143 10.1033 10.1080 10.3697 10.3993 10.6356 10.6369 10.8479 10.8608 10.8681 10.8767 11.1995 11.2018 11.2128 11.2155 11.2294 11.2329 11.6389 11.6534 11.7264 11.7307 11.8240 11.8377 13.2409 13.2633 13.3016 13.3081 13.3803 13.4082 13.5557 13.5577 13.5648 13.5684 14.0996 14.1324 14.2112 14.2177 14.3065 14.3349 16.3008 16.3172 16.4392 16.4566 k = 0.0300 0.0300-0.0000 ( 3175 PWs) bands (ev): 0.4370 0.4370 5.4986 5.5051 5.7148 5.7164 5.9439 5.9515 8.3933 8.4020 8.5926 8.5940 8.7670 8.7748 9.8854 9.8971 10.1113 10.1156 10.3128 10.3402 10.6335 10.6344 10.8471 10.8563 10.8602 10.8662 11.2002 11.2020 11.2107 11.2128 11.2228 11.2255 11.6594 11.6733 11.7291 11.7325 11.7989 11.8137 13.2554 13.2812 13.3071 13.3172 13.3659 13.3907 13.5592 13.5602 13.5660 13.5683 14.1225 14.1565 14.2097 14.2192 14.2825 14.3083 16.3521 16.3696 16.4642 16.4811 k = 0.0200 0.0200-0.0000 ( 3179 PWs) bands (ev): 0.4297 0.4297 5.5738 5.5804 5.7213 5.7226 5.8711 5.8786 8.4519 8.4606 8.5848 8.5860 8.7027 8.7105 9.9644 9.9777 10.1171 10.1214 10.2509 10.2761 10.6316 10.6322 10.8475 10.8527 10.8554 10.8586 11.2020 11.2032 11.2092 11.2107 11.2171 11.2190 11.6808 11.6935 11.7306 11.7347 11.7742 11.7901 13.2698 13.2993 13.3086 13.3245 13.3530 13.3727 13.5619 13.5624 13.5665 13.5678 14.1451 14.1810 14.2064 14.2214 14.2605 14.2821 16.4014 16.4192 16.4829 16.5001 k = 0.0100 0.0100-0.0000 ( 3191 PWs) bands (ev): 0.4253 0.4253 5.6488 5.6554 5.7252 5.7263 5.7976 5.8051 8.5123 8.5211 8.5799 8.5813 8.6388 8.6464 10.0409 10.0549 10.1201 10.1258 10.1846 10.2081 10.6303 10.6306 10.8487 10.8506 10.8524 10.8536 11.2048 11.2053 11.2084 11.2091 11.2123 11.2133 11.7030 11.7128 11.7302 11.7383 11.7498 11.7676 13.2837 13.3050 13.3175 13.3304 13.3428 13.3543 13.5640 13.5642 13.5664 13.5668 14.1666 14.1991 14.2057 14.2247 14.2423 14.2562 16.4476 16.4627 16.4932 16.5150 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): 0.4238 0.4238 5.7234 5.7234 5.7234 5.7234 5.7341 5.7341 8.5708 8.5708 8.5832 8.5832 8.5832 8.5832 10.1144 10.1144 10.1145 10.1145 10.1428 10.1428 10.6300 10.6300 10.8506 10.8506 10.8506 10.8506 11.2082 11.2082 11.2085 11.2085 11.2086 11.2086 11.7261 11.7261 11.7261 11.7261 11.7484 11.7484 13.2960 13.2960 13.3359 13.3359 13.3359 13.3359 13.5656 13.5656 13.5656 13.5656 14.1856 14.1856 14.2307 14.2307 14.2308 14.2308 16.4899 16.4899 16.4900 16.4900 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): 0.4238 0.4238 5.7234 5.7234 5.7234 5.7234 5.7341 5.7341 8.5708 8.5708 8.5832 8.5832 8.5832 8.5832 10.1144 10.1144 10.1145 10.1145 10.1428 10.1428 10.6300 10.6300 10.8506 10.8506 10.8506 10.8506 11.2082 11.2082 11.2085 11.2085 11.2086 11.2086 11.7261 11.7261 11.7261 11.7261 11.7484 11.7484 13.2960 13.2960 13.3359 13.3359 13.3359 13.3359 13.5656 13.5656 13.5656 13.5656 14.1856 14.1856 14.2307 14.2307 14.2308 14.2308 16.4899 16.4899 16.4900 16.4900 k = 0.0082 0.0082 0.0082 ( 3191 PWs) bands (ev): 0.4253 0.4253 5.6488 5.6555 5.7243 5.7257 5.7983 5.8057 8.5119 8.5207 8.5801 8.5816 8.6389 8.6466 10.0402 10.0540 10.1215 10.1266 10.1841 10.2079 10.6303 10.6307 10.8491 10.8502 10.8524 10.8536 11.2048 11.2054 11.2084 11.2087 11.2124 11.2134 11.7030 11.7127 11.7303 11.7383 11.7499 11.7677 13.2836 13.3051 13.3172 13.3310 13.3423 13.3544 13.5640 13.5641 13.5666 13.5666 14.1665 14.1992 14.2055 14.2249 14.2422 14.2563 16.4475 16.4619 16.4941 16.5150 k = 0.0164 0.0164 0.0164 ( 3185 PWs) bands (ev): 0.4297 0.4297 5.5747 5.5816 5.7182 5.7199 5.8730 5.8803 8.4511 8.4597 8.5855 8.5870 8.7026 8.7106 9.9621 9.9750 10.1218 10.1250 10.2486 10.2745 10.6317 10.6324 10.8488 10.8518 10.8551 10.8585 11.2023 11.2036 11.2091 11.2096 11.2174 11.2192 11.6807 11.6931 11.7310 11.7343 11.7744 11.7903 13.2694 13.2984 13.3091 13.3262 13.3518 13.3726 13.5620 13.5621 13.5671 13.5672 14.1447 14.1805 14.2068 14.2221 14.2600 14.2820 16.4007 16.4176 16.4847 16.5002 k = 0.0246 0.0246 0.0246 ( 3176 PWs) bands (ev): 0.4371 0.4371 5.5013 5.5082 5.7082 5.7104 5.9473 5.9546 8.3921 8.4005 8.5942 8.5959 8.7666 8.7748 9.8806 9.8919 10.1212 10.1239 10.3071 10.3356 10.6341 10.6351 10.8496 10.8562 10.8583 10.8659 11.2011 11.2031 11.2102 11.2109 11.2233 11.2259 11.6592 11.6725 11.7304 11.7315 11.7994 11.8140 13.2547 13.2797 13.3085 13.3205 13.3638 13.3901 13.5596 13.5597 13.5670 13.5675 14.1219 14.1557 14.2110 14.2207 14.2815 14.3079 16.3503 16.3671 16.4667 16.4815 k = 0.0328 0.0328 0.0328 ( 3179 PWs) bands (ev): 0.4474 0.4474 5.4287 5.4356 5.6944 5.6972 6.0208 6.0281 8.3354 8.3438 8.6060 8.6080 8.8304 8.8387 9.7962 9.8059 10.1201 10.1228 10.3587 10.3899 10.6376 10.6388 10.8512 10.8619 10.8644 10.8763 11.2013 11.2039 11.2117 11.2127 11.2300 11.2332 11.6385 11.6521 11.7285 11.7290 11.8248 11.8382 13.2396 13.2612 13.3046 13.3134 13.3767 13.4066 13.5562 13.5569 13.5661 13.5674 14.0986 14.1314 14.2137 14.2200 14.3044 14.3339 16.2973 16.3137 16.4420 16.4576 k = 0.0410 0.0410 0.0410 ( 3173 PWs) bands (ev): 0.4606 0.4606 5.3572 5.3641 5.6771 5.6805 6.0929 6.1002 8.2816 8.2900 8.6205 8.6228 8.8935 8.9020 9.7092 9.7175 10.1187 10.1215 10.4026 10.4359 10.6423 10.6438 10.8533 10.8656 10.8775 10.8907 11.2033 11.2063 11.2137 11.2149 11.2373 11.2411 11.6189 11.6324 11.7254 11.7270 11.8505 11.8628 13.2246 13.2429 13.2981 13.3048 13.3895 13.4217 13.5522 13.5539 13.5647 13.5670 14.0755 14.1076 14.2158 14.2197 14.3282 14.3601 16.2425 16.2588 16.4117 16.4287 k = 0.0492 0.0492 0.0492 ( 3170 PWs) bands (ev): 0.4767 0.4767 5.2869 5.2938 5.6566 5.6606 6.1632 6.1705 8.2314 8.2398 8.6372 8.6399 8.9556 8.9642 9.6202 9.6271 10.1171 10.1199 10.4383 10.4729 10.6482 10.6499 10.8557 10.8693 10.8961 10.9093 11.2072 11.2105 11.2159 11.2176 11.2453 11.2495 11.6002 11.6135 11.7220 11.7246 11.8763 11.8874 13.2099 13.2251 13.2895 13.2946 13.4015 13.4348 13.5472 13.5508 13.5629 13.5667 14.0526 14.0844 14.2175 14.2196 14.3524 14.3864 16.1870 16.2035 16.3771 16.3956 k = 0.0574 0.0574 0.0574 ( 3176 PWs) bands (ev): 0.4958 0.4958 5.2179 5.2247 5.6332 5.6377 6.2308 6.2381 8.1854 8.1938 8.6556 8.6586 9.0163 9.0250 9.5293 9.5352 10.1152 10.1182 10.4657 10.5005 10.6554 10.6571 10.8582 10.8729 10.9203 10.9319 11.2136 11.2163 11.2185 11.2211 11.2537 11.2582 11.5827 11.5954 11.7184 11.7219 11.9020 11.9118 13.1954 13.2076 13.2790 13.2828 13.4119 13.4450 13.5413 13.5474 13.5612 13.5664 14.0301 14.0618 14.2190 14.2195 14.3768 14.4129 16.1316 16.1488 16.3393 16.3593 k = 0.0656 0.0656 0.0656 ( 3182 PWs) bands (ev): 0.5178 0.5178 5.1502 5.1571 5.6071 5.6121 6.2951 6.3024 8.1444 8.1527 8.6749 8.6782 9.0752 9.0840 9.4371 9.4420 10.1133 10.1163 10.4854 10.5193 10.6639 10.6656 10.8609 10.8764 10.9488 10.9577 11.2211 11.2213 11.2228 11.2283 11.2624 11.2669 11.5665 11.5784 11.7150 11.7193 11.9274 11.9359 13.1813 13.1906 13.2667 13.2693 13.4202 13.4517 13.5344 13.5434 13.5605 13.5665 14.0082 14.0401 14.2195 14.2204 14.4016 14.4397 16.0769 16.0952 16.2994 16.3210 k = 0.0738 0.0738 0.0738 ( 3176 PWs) bands (ev): 0.5426 0.5427 5.0841 5.0910 5.5788 5.5843 6.3553 6.3624 8.1090 8.1171 8.6946 8.6982 9.1318 9.1409 9.3441 9.3481 10.1115 10.1144 10.4984 10.5306 10.6738 10.6755 10.8635 10.8797 10.9801 10.9852 11.2239 11.2247 11.2357 11.2408 11.2712 11.2755 11.5519 11.5626 11.7118 11.7169 11.9524 11.9593 13.1676 13.1742 13.2528 13.2545 13.4260 13.4542 13.5264 13.5381 13.5619 13.5672 13.9871 14.0193 14.2194 14.2215 14.4266 14.4667 16.0237 16.0434 16.2587 16.2818 k = 0.0820 0.0820 0.0820 ( 3176 PWs) bands (ev): 0.5704 0.5704 5.0196 5.0264 5.5484 5.5544 6.4104 6.4173 8.0799 8.0879 8.7138 8.7176 9.1859 9.1951 9.2508 9.2539 10.1099 10.1128 10.5057 10.5360 10.6851 10.6866 10.8660 10.8827 11.0116 11.0125 11.2265 11.2276 11.2530 11.2581 11.2799 11.2838 11.5391 11.5482 11.7091 11.7149 11.9767 11.9820 13.1543 13.1583 13.2372 13.2379 13.4285 13.4523 13.5172 13.5311 13.5653 13.5686 13.9668 13.9994 14.2191 14.2223 14.4518 14.4938 15.9724 15.9937 16.2182 16.2426 k = 0.0902 0.0902 0.0902 ( 3161 PWs) bands (ev): 0.6011 0.6011 4.9567 4.9636 5.5164 5.5229 6.4594 6.4661 8.0579 8.0656 8.7318 8.7359 9.1577 9.1601 9.2370 9.2465 10.1087 10.1114 10.5089 10.5371 10.6978 10.6991 10.8685 10.8856 11.0381 11.0412 11.2289 11.2301 11.2750 11.2809 11.2882 11.2915 11.5284 11.5356 11.7072 11.7137 11.9999 12.0037 13.1416 13.1431 13.2202 13.2202 13.4276 13.4464 13.5068 13.5226 13.5704 13.5710 13.9475 13.9806 14.2185 14.2228 14.4773 14.5213 15.9234 15.9466 16.1788 16.2045 k = 0.0984 0.0984 0.0984 ( 3167 PWs) bands (ev): 0.6346 0.6346 4.8955 4.9024 5.4831 5.4899 6.5015 6.5079 8.0431 8.0503 8.7477 8.7519 9.0656 9.0674 9.2847 9.2945 10.1081 10.1106 10.5086 10.5348 10.7119 10.7128 10.8708 10.8881 11.0606 11.0673 11.2308 11.2320 11.2952 11.2956 11.3049 11.3096 11.5204 11.5250 11.7062 11.7133 12.0219 12.0240 13.1285 13.1292 13.2010 13.2017 13.4232 13.4373 13.4951 13.5124 13.5740 13.5760 13.9288 13.9625 14.2175 14.2229 14.5028 14.5489 15.8770 15.9022 16.1414 16.1682 k = 0.1066 0.1066 0.1066 ( 3161 PWs) bands (ev): 0.6710 0.6710 4.8361 4.8430 5.4487 5.4559 6.5360 6.5420 8.0354 8.0421 8.7607 8.7651 8.9758 8.9769 9.3288 9.3387 10.1084 10.1105 10.5061 10.5305 10.7274 10.7279 10.8730 10.8904 11.0797 11.0893 11.2321 11.2333 11.3008 11.3019 11.3362 11.3441 11.5155 11.5171 11.7065 11.7142 12.0425 12.0429 13.1145 13.1171 13.1808 13.1819 13.4157 13.4255 13.4820 13.5007 13.5773 13.5815 13.9110 13.9451 14.2161 14.2225 14.5285 14.5765 15.8334 15.8608 16.1067 16.1345 k = 0.1148 0.1148 0.1148 ( 3173 PWs) bands (ev): 0.7102 0.7102 4.7785 4.7854 5.4135 5.4211 6.5623 6.5679 8.0339 8.0399 8.7701 8.7744 8.8896 8.8903 9.3686 9.3789 10.1097 10.1115 10.5019 10.5246 10.7441 10.7442 10.8749 10.8923 11.0956 11.1074 11.2325 11.2338 11.3033 11.3065 11.3722 11.3832 11.5120 11.5143 11.7082 11.7164 12.0600 12.0612 13.1012 13.1050 13.1597 13.1607 13.4053 13.4117 13.4675 13.4874 13.5805 13.5863 13.8937 13.9282 14.2142 14.2215 14.5541 14.6041 15.7929 15.8227 16.0753 16.1040 k = 0.1230 0.1230 0.1230 ( 3179 PWs) bands (ev): 0.7522 0.7522 4.7228 4.7297 5.3778 5.3857 6.5804 6.5854 8.0367 8.0418 8.7752 8.7782 8.8095 8.8111 9.4040 9.4145 10.1121 10.1135 10.4967 10.5180 10.7615 10.7622 10.8766 10.8938 11.1088 11.1222 11.2320 11.2333 11.3037 11.3092 11.4108 11.4260 11.5103 11.5173 11.7116 11.7204 12.0752 12.0782 13.0884 13.0926 13.1384 13.1384 13.3926 13.3962 13.4517 13.4725 13.5831 13.5900 13.8770 13.9117 14.2117 14.2200 14.5796 14.6316 15.7558 15.7879 16.0477 16.0770 k = 0.1311 0.1311 0.1311 ( 3173 PWs) bands (ev): 0.7971 0.7971 4.6691 4.6759 5.3419 5.3501 6.5904 6.5948 8.0401 8.0441 8.7361 8.7391 8.7756 8.7824 9.4346 9.4453 10.1159 10.1169 10.4912 10.5111 10.7798 10.7814 10.8781 10.8951 11.1200 11.1346 11.2305 11.2318 11.3020 11.3098 11.4499 11.4712 11.5122 11.5255 11.7170 11.7262 12.0885 12.0931 13.0765 13.0790 13.1151 13.1180 13.3782 13.3797 13.4345 13.4563 13.5848 13.5926 13.8607 13.8955 14.2086 14.2179 14.6050 14.6587 15.7224 15.7569 16.0241 16.0541 k = 0.1393 0.1393 0.1393 ( 3173 PWs) bands (ev): 0.8447 0.8447 4.6172 4.6241 5.3059 5.3144 6.5929 6.5967 8.0387 8.0415 8.6801 8.6832 8.7706 8.7768 9.4601 9.4710 10.1210 10.1214 10.4858 10.5045 10.7990 10.8014 10.8793 10.8960 11.1297 11.1451 11.2279 11.2293 11.2985 11.3085 11.4858 11.5176 11.5176 11.5412 11.7243 11.7339 12.0998 12.1059 13.0625 13.0651 13.0910 13.1002 13.3625 13.3625 13.4161 13.4387 13.5853 13.5936 13.8448 13.8794 14.2049 14.2151 14.6297 14.6852 15.6929 15.7297 16.0048 16.0352 k = 0.1475 0.1475 0.1475 ( 3176 PWs) bands (ev): 0.8951 0.8951 4.5674 4.5743 5.2700 5.2788 6.5886 6.5917 8.0260 8.0275 8.6438 8.6475 8.7601 8.7663 9.4800 9.4910 10.1271 10.1273 10.4808 10.4983 10.8187 10.8221 10.8802 10.8964 11.1381 11.1543 11.2241 11.2256 11.2937 11.3054 11.5138 11.5262 11.5643 11.5680 11.7336 11.7436 12.1090 12.1165 13.0422 13.0544 13.0661 13.0860 13.3447 13.3457 13.3963 13.4197 13.5841 13.5931 13.8294 13.8633 14.2005 14.2116 14.6537 14.7107 15.6675 15.7065 15.9898 16.0204 k = 0.1557 0.1557 0.1557 ( 3170 PWs) bands (ev): 0.9482 0.9482 4.5196 4.5264 5.2345 5.2435 6.5784 6.5810 7.9965 7.9971 8.6323 8.6366 8.7439 8.7502 9.4942 9.5054 10.1337 10.1345 10.4766 10.4931 10.8388 10.8433 10.8808 10.8965 11.1456 11.1624 11.2192 11.2211 11.2881 11.3012 11.5349 11.5377 11.6039 11.6107 11.7450 11.7553 12.1165 12.1252 13.0188 13.0407 13.0444 13.0749 13.3269 13.3285 13.3754 13.3994 13.5809 13.5907 13.8148 13.8476 14.1956 14.2075 14.6766 14.7349 15.6468 15.6878 15.9788 16.0096 k = 0.1639 0.1639 0.1639 ( 3164 PWs) bands (ev): 1.0040 1.0041 4.4738 4.4807 5.1996 5.2088 6.5633 6.5653 7.9490 7.9491 8.6458 8.6505 8.7219 8.7285 9.5025 9.5137 10.1409 10.1422 10.4736 10.4890 10.8589 10.8644 10.8809 10.8962 11.1523 11.1695 11.2136 11.2158 11.2822 11.2963 11.5517 11.5536 11.6431 11.6557 11.7583 11.7690 12.1224 12.1321 12.9938 13.0150 13.0349 13.0657 13.3092 13.3111 13.3534 13.3779 13.5755 13.5864 13.8012 13.8325 14.1901 14.2027 14.6981 14.7574 15.6311 15.6738 15.9715 16.0022 k = 0.1721 0.1721 0.1721 ( 3170 PWs) bands (ev): 1.0625 1.0626 4.4301 4.4370 5.1653 5.1747 6.5441 6.5456 7.8862 7.8866 8.6796 8.6856 8.6944 8.7024 9.5046 9.5158 10.1480 10.1499 10.4718 10.4862 10.8787 10.8806 10.8845 10.8961 11.1583 11.1756 11.2074 11.2103 11.2763 11.2911 11.5678 11.5723 11.6820 11.6984 11.7735 11.7845 12.1274 12.1375 12.9679 12.9890 13.0258 13.0576 13.2917 13.2937 13.3303 13.3554 13.5674 13.5797 13.7891 13.8182 14.1839 14.1972 14.7178 14.7775 15.6208 15.6647 15.9671 15.9977 k = 0.1803 0.1803 0.1803 ( 3170 PWs) bands (ev): 1.1237 1.1237 4.3885 4.3954 5.1318 5.1414 6.5216 6.5226 7.8129 7.8135 8.6615 8.6674 8.7333 8.7367 9.5006 9.5117 10.1545 10.1570 10.4716 10.4849 10.8799 10.8926 10.8976 10.9066 11.1638 11.1806 11.2012 11.2053 11.2708 11.2861 11.5856 11.5918 11.7188 11.7380 11.7905 11.8016 12.1322 12.1424 12.9417 12.9632 13.0173 13.0502 13.2748 13.2767 13.3065 13.3321 13.5565 13.5706 13.7788 13.8055 14.1772 14.1911 14.7352 14.7949 15.6164 15.6610 15.9648 15.9951 k = 0.1885 0.1885 0.1885 ( 3170 PWs) bands (ev): 1.1875 1.1875 4.3490 4.3559 5.0992 5.1090 6.4964 6.4971 7.7331 7.7336 8.6236 8.6299 8.7959 8.7995 9.4904 9.5013 10.1599 10.1628 10.4728 10.4850 10.8786 10.8912 10.9151 10.9246 11.1687 11.1838 11.1955 11.2020 11.2659 11.2815 11.6049 11.6122 11.7522 11.7730 11.8090 11.8201 12.1381 12.1473 12.9158 12.9377 13.0093 13.0434 13.2583 13.2601 13.2819 13.3082 13.5430 13.5590 13.7707 13.7947 14.1699 14.1843 14.7500 14.8091 15.6182 15.6629 15.9629 15.9927 k = 0.1967 0.1967 0.1967 ( 3182 PWs) bands (ev): 1.2538 1.2539 4.3117 4.3185 5.0677 5.0776 6.4691 6.4695 7.6494 7.6498 8.5811 8.5876 8.8671 8.8704 9.4741 9.4848 10.1631 10.1666 10.4756 10.4867 10.8769 10.8888 10.9306 10.9407 11.1731 11.1842 11.1910 11.2017 11.2619 11.2777 11.6256 11.6334 11.7809 11.8023 11.8289 11.8398 12.1463 12.1536 12.8903 12.9127 13.0015 13.0369 13.2419 13.2439 13.2567 13.2840 13.5270 13.5449 13.7647 13.7859 14.1623 14.1770 14.7620 14.8196 15.6266 15.6706 15.9596 15.9887 k = 0.2049 0.2049 0.2049 ( 3182 PWs) bands (ev): 1.3227 1.3228 4.2765 4.2833 5.0372 5.0473 6.4401 6.4402 7.5638 7.5642 8.5343 8.5409 8.9442 8.9472 9.4519 9.4623 10.1636 10.1674 10.4799 10.4898 10.8746 10.8859 10.9435 10.9539 11.1771 11.1834 11.1885 11.2040 11.2590 11.2748 11.6475 11.6557 11.8036 11.8243 11.8501 11.8608 12.1583 12.1624 12.8658 12.8887 12.9941 13.0305 13.2254 13.2283 13.2314 13.2603 13.5092 13.5288 13.7610 13.7795 14.1543 14.1693 14.7708 14.8265 15.6417 15.6845 15.9524 15.9805 k = 0.2131 0.2131 0.2131 ( 3182 PWs) bands (ev): 1.3942 1.3942 4.2435 4.2502 5.0080 5.0183 6.4095 6.4096 7.4779 7.4780 8.4837 8.4905 9.0255 9.0281 9.4240 9.4341 10.1603 10.1645 10.4855 10.4943 10.8719 10.8825 10.9533 10.9634 11.1805 11.1835 11.1888 11.2072 11.2572 11.2730 11.6706 11.6788 11.8194 11.8379 11.8725 11.8833 12.1747 12.1751 12.8424 12.8657 12.9869 13.0241 13.2060 13.2075 13.2131 13.2382 13.4899 13.5109 13.7593 13.7754 14.1460 14.1611 14.7763 14.8294 15.6636 15.7046 15.9384 15.9652 k = 0.2213 0.2213 0.2213 ( 3182 PWs) bands (ev): 1.4680 1.4681 4.2126 4.2194 4.9801 4.9905 6.3775 6.3777 7.3925 7.3925 8.4297 8.4367 9.1094 9.1118 9.3906 9.4005 10.1524 10.1568 10.4924 10.5000 10.8686 10.8786 10.9597 10.9690 11.1835 11.1856 11.1922 11.2105 11.2566 11.2723 11.6948 11.7027 11.8279 11.8429 11.8959 11.9070 12.1912 12.1967 12.8205 12.8441 12.9799 13.0174 13.1809 13.1871 13.1983 13.2189 13.4698 13.4917 13.7593 13.7734 14.1374 14.1525 14.7785 14.8287 15.6922 15.7307 15.9146 15.9398 k = 0.2295 0.2295 0.2295 ( 3185 PWs) bands (ev): 1.5443 1.5444 4.1839 4.1907 4.9535 4.9640 6.3442 6.3445 7.3084 7.3087 8.3728 8.3799 9.1951 9.1971 9.3521 9.3617 10.1390 10.1435 10.5003 10.5068 10.8650 10.8743 10.9629 10.9709 11.1860 11.1899 11.1985 11.2137 11.2573 11.2729 11.7200 11.7271 11.8295 11.8405 11.9203 11.9318 12.2117 12.2225 12.8002 12.8240 12.9728 13.0100 13.1566 13.1643 13.1838 13.2025 13.4493 13.4718 13.7610 13.7733 14.1287 14.1436 14.7775 14.8243 15.7271 15.7627 15.8787 15.9022 k = 0.2377 0.2377 0.2377 ( 3197 PWs) bands (ev): 1.6230 1.6231 4.1575 4.1642 4.9283 4.9389 6.3096 6.3099 7.2267 7.2272 8.3134 8.3206 9.2817 9.2832 9.3088 9.3183 10.1191 10.1236 10.5093 10.5146 10.8609 10.8696 10.9635 10.9699 11.1880 11.1961 11.2072 11.2168 11.2591 11.2747 11.7462 11.7514 11.8258 11.8319 11.9458 11.9577 12.2356 12.2516 12.7818 12.8058 12.9654 13.0015 13.1335 13.1402 13.1694 13.1879 13.4290 13.4516 13.7638 13.7749 14.1198 14.1344 14.7734 14.8168 15.7680 15.7994 15.8301 15.8530 k = 0.2459 0.2459 0.2459 ( 3197 PWs) bands (ev): 1.7039 1.7040 4.1332 4.1399 4.9045 4.9152 6.2734 6.2736 7.1481 7.1489 8.2519 8.2592 9.2610 9.2698 9.3686 9.3702 10.0921 10.0965 10.5191 10.5233 10.8566 10.8648 10.9623 10.9671 11.1895 11.2030 11.2175 11.2202 11.2622 11.2777 11.7729 11.7735 11.8185 11.8206 11.9722 11.9846 12.2621 12.2827 12.7657 12.7895 12.9578 12.9915 13.1125 13.1160 13.1553 13.1744 13.4091 13.4315 13.7679 13.7781 14.1109 14.1250 14.7665 14.8064 15.7699 15.7865 15.8147 15.8476 k = 0.2541 0.2541 0.2541 ( 3197 PWs) bands (ev): 1.7871 1.7872 4.1112 4.1179 4.8822 4.8929 6.2354 6.2355 7.0733 7.0744 8.1886 8.1961 9.2090 9.2176 9.4550 9.4563 10.0572 10.0615 10.5296 10.5328 10.8521 10.8598 10.9602 10.9634 11.1906 11.2090 11.2250 11.2284 11.2665 11.2820 11.7804 11.8014 11.8019 11.8262 11.9998 12.0125 12.2905 12.3151 12.7518 12.7754 12.9495 12.9794 13.0923 13.0940 13.1412 13.1613 13.3899 13.4119 13.7730 13.7825 14.1020 14.1155 14.7571 14.7936 15.7002 15.7165 15.8667 15.8955 k = 0.2623 0.2623 0.2623 ( 3188 PWs) bands (ev): 1.8725 1.8726 4.0914 4.0981 4.8614 4.8721 6.1950 6.1951 7.0030 7.0045 8.1240 8.1316 9.1533 9.1617 9.5406 9.5416 10.0141 10.0181 10.5409 10.5430 10.8475 10.8547 10.9581 10.9597 11.1912 11.2127 11.2318 11.2393 11.2718 11.2872 11.7693 11.7816 11.8313 11.8482 12.0284 12.0415 12.3199 12.3481 12.7404 12.7636 12.9404 12.9649 13.0699 13.0786 13.1272 13.1485 13.3715 13.3928 13.7790 13.7880 14.0931 14.1059 14.7454 14.7787 15.6239 15.6392 15.9238 15.9496 k = 0.2705 0.2705 0.2705 ( 3194 PWs) bands (ev): 1.9600 1.9601 4.0738 4.0805 4.8420 4.8528 6.1518 6.1522 6.9380 6.9400 8.0583 8.0661 9.0942 9.1023 9.6248 9.6255 9.9624 9.9662 10.5526 10.5538 10.8429 10.8497 10.9564 10.9566 11.1912 11.2142 11.2397 11.2496 11.2779 11.2933 11.7507 11.7597 11.8618 11.8762 12.0581 12.0715 12.3498 12.3809 12.7314 12.7539 12.9299 12.9480 13.0493 13.0662 13.1134 13.1358 13.3538 13.3743 13.7855 13.7943 14.0844 14.0963 14.7316 14.7618 15.5438 15.5582 15.9856 16.0089 k = 0.2787 0.2787 0.2787 ( 3193 PWs) bands (ev): 2.0495 2.0497 4.0585 4.0651 4.8241 4.8350 6.1055 6.1062 6.8789 6.8813 7.9920 7.9999 9.0319 9.0398 9.7073 9.7077 9.9022 9.9058 10.5650 10.5652 10.8384 10.8448 10.9545 10.9555 11.1907 11.2144 11.2477 11.2589 11.2848 11.3000 11.7290 11.7363 11.8934 11.9065 12.0889 12.1026 12.3798 12.4135 12.7248 12.7466 12.9178 12.9293 13.0311 13.0565 13.0998 13.1232 13.3369 13.3565 13.7927 13.8015 14.0758 14.0867 14.7160 14.7433 15.4620 15.4758 16.0521 16.0729 k = 0.2869 0.2869 0.2869 ( 3202 PWs) bands (ev): 2.1409 2.1411 4.0454 4.0520 4.8077 4.8186 6.0560 6.0570 6.8262 6.8291 7.9253 7.9334 8.9668 8.9745 9.7875 9.7878 9.8337 9.8369 10.5770 10.5777 10.8341 10.8401 10.9535 10.9555 11.1896 11.2136 11.2550 11.2670 11.2921 11.3070 11.7052 11.7115 11.9262 11.9384 12.1209 12.1348 12.4096 12.4456 12.7205 12.7415 12.9040 12.9095 13.0154 13.0489 13.0866 13.1108 13.3206 13.3394 13.8004 13.8091 14.0674 14.0773 14.6987 14.7235 15.3801 15.3935 16.1229 16.1415 k = 0.2951 0.2951 0.2951 ( 3202 PWs) bands (ev): 2.2342 2.2344 4.0345 4.0411 4.7928 4.8037 6.0030 6.0044 6.7802 6.7835 7.8586 7.8668 8.8994 8.9069 9.7569 9.7601 9.8654 9.8657 10.5895 10.5910 10.8301 10.8358 10.9537 10.9566 11.1879 11.2120 11.2613 11.2739 11.2998 11.3140 11.6802 11.6860 11.9602 11.9717 12.1540 12.1681 12.4391 12.4770 12.7186 12.7386 12.8888 12.8895 13.0023 13.0428 13.0739 13.0987 13.3048 13.3228 13.8084 13.8173 14.0592 14.0679 14.6800 14.7024 15.2993 15.3125 16.1980 16.2146 k = 0.3033 0.3033 0.3033 ( 3202 PWs) bands (ev): 2.3293 2.3295 4.0260 4.0325 4.7793 4.7901 5.9466 5.9484 6.7410 6.7448 7.7922 7.8005 8.8298 8.8371 9.6727 9.6757 9.9404 9.9409 10.6024 10.6048 10.8264 10.8318 10.9550 10.9586 11.1857 11.2096 11.2665 11.2794 11.3075 11.3208 11.6542 11.6598 11.9955 12.0063 12.1882 12.2024 12.4681 12.5076 12.7190 12.7379 12.8698 12.8727 12.9914 13.0378 13.0618 13.0869 13.2894 13.3066 13.8166 13.8259 14.0514 14.0588 14.6601 14.6804 15.2204 15.2335 16.2773 16.2921 k = 0.3115 0.3115 0.3115 ( 3205 PWs) bands (ev): 2.4259 2.4262 4.0196 4.0261 4.7671 4.7780 5.8872 5.8893 6.7086 6.7127 7.7263 7.7347 8.7584 8.7656 9.5817 9.5845 10.0125 10.0133 10.6159 10.6189 10.8232 10.8283 10.9573 10.9614 11.1829 11.2063 11.2702 11.2836 11.3151 11.3272 11.6275 11.6331 12.0321 12.0423 12.2234 12.2377 12.4965 12.5374 12.7213 12.7391 12.8509 12.8562 12.9823 13.0334 13.0506 13.0756 13.2742 13.2906 13.8250 13.8346 14.0438 14.0500 14.6390 14.6574 15.1439 15.1571 16.3607 16.3738 k = 0.3197 0.3197 0.3197 ( 3205 PWs) bands (ev): 2.5240 2.5243 4.0155 4.0220 4.7563 4.7672 5.8251 5.8275 6.6825 6.6871 7.6612 7.6698 8.6855 8.6926 9.4842 9.4869 10.0816 10.0827 10.6299 10.6336 10.8205 10.8254 10.9605 10.9651 11.1795 11.2024 11.2728 11.2863 11.3221 11.3329 11.6004 11.6061 12.0698 12.0794 12.2596 12.2738 12.5243 12.5664 12.7255 12.7422 12.8331 12.8400 12.9745 13.0296 13.0401 13.0649 13.2592 13.2748 13.8335 13.8434 14.0366 14.0415 14.6169 14.6336 15.0700 15.0833 16.4482 16.4597 k = 0.3279 0.3279 0.3279 ( 3199 PWs) bands (ev): 2.6235 2.6239 4.0137 4.0202 4.7468 4.7576 5.7607 5.7635 6.6626 6.6675 7.5973 7.6060 8.6114 8.6184 9.3811 9.3838 10.1476 10.1490 10.6444 10.6488 10.8184 10.8230 10.9645 10.9693 11.1754 11.1977 11.2740 11.2876 11.3284 11.3378 11.5730 11.5789 12.1088 12.1178 12.2965 12.3107 12.5514 12.5944 12.7315 12.7470 12.8168 12.8246 12.9678 13.0261 13.0306 13.0549 13.2441 13.2592 13.8420 13.8524 14.0299 14.0334 14.5940 14.6092 14.9990 15.0125 16.5398 16.5498 k = 0.3361 0.3361 0.3361 ( 3211 PWs) bands (ev): 2.7242 2.7246 4.0141 4.0205 4.7385 4.7492 5.6946 5.6977 6.6484 6.6535 7.5348 7.5437 8.5363 8.5433 9.2730 9.2756 10.2104 10.2120 10.6593 10.6643 10.8169 10.8213 10.9690 10.9741 11.1707 11.1923 11.2739 11.2874 11.3336 11.3416 11.5452 11.5515 12.1488 12.1572 12.3340 12.3481 12.5776 12.6214 12.7388 12.7533 12.8022 12.8102 12.9619 13.0220 13.0229 13.0455 13.2290 13.2435 13.8502 13.8611 14.0234 14.0257 14.5702 14.5841 14.9306 14.9444 16.6353 16.6440 k = 0.3443 0.3443 0.3443 ( 3205 PWs) bands (ev): 2.8258 2.8263 4.0168 4.0232 4.7312 4.7419 5.6274 5.6306 6.6394 6.6448 7.4741 7.4830 8.4606 8.4675 9.1607 9.1633 10.2700 10.2720 10.6748 10.6804 10.8162 10.8204 10.9742 10.9794 11.1654 11.1861 11.2726 11.2859 11.3377 11.3442 11.5174 11.5240 12.1899 12.1977 12.3719 12.3859 12.6031 12.6475 12.7476 12.7611 12.7896 12.7975 12.9565 13.0144 13.0198 13.0369 13.2137 13.2278 13.8584 13.8697 14.0176 14.0185 14.5458 14.5586 14.8651 14.8791 16.7348 16.7423 k = 0.3525 0.3525 0.3525 ( 3202 PWs) bands (ev): 2.9283 2.9288 4.0217 4.0281 4.7250 4.7356 5.5593 5.5628 6.6353 6.6409 7.4153 7.4244 8.3845 8.3913 9.0448 9.0474 10.3265 10.3288 10.6908 10.6969 10.8161 10.8202 10.9798 10.9850 11.1593 11.1791 11.2702 11.2832 11.3402 11.3454 11.4897 11.4966 12.2318 12.2390 12.4102 12.4239 12.6277 12.6724 12.7575 12.7701 12.7791 12.7865 12.9516 13.0080 13.0168 13.0290 13.1983 13.2119 13.8665 13.8782 14.0118 14.0122 14.5208 14.5325 14.8023 14.8166 16.8383 16.8446 k = 0.3607 0.3607 0.3607 ( 3202 PWs) bands (ev): 3.0314 3.0319 4.0289 4.0352 4.7196 4.7301 5.4910 5.4946 6.6357 6.6415 7.3589 7.3680 8.3081 8.3150 8.9261 8.9287 10.3799 10.3825 10.7074 10.7139 10.8169 10.8207 10.9859 10.9910 11.1526 11.1714 11.2668 11.2793 11.3410 11.3448 11.4619 11.4693 12.2745 12.2811 12.4484 12.4620 12.6513 12.6963 12.7682 12.7708 12.7773 12.7803 12.9471 13.0024 13.0138 13.0219 13.1826 13.1959 13.8744 13.8866 14.0057 14.0073 14.4953 14.5061 14.7421 14.7566 16.9456 16.9508 k = 0.3689 0.3689 0.3689 ( 3202 PWs) bands (ev): 3.1347 3.1354 4.0383 4.0445 4.7149 4.7253 5.4227 5.4265 6.6403 6.6463 7.3051 7.3143 8.2318 8.2386 8.8051 8.8078 10.4304 10.4333 10.7244 10.7313 10.8185 10.8221 10.9922 10.9973 11.1451 11.1629 11.2624 11.2745 11.3400 11.3425 11.4344 11.4421 12.3177 12.3236 12.4865 12.5000 12.6738 12.7189 12.7647 12.7702 12.7798 12.7913 12.9428 12.9977 13.0107 13.0153 13.1666 13.1796 13.8823 13.8949 14.0002 14.0030 14.4693 14.4795 14.6843 14.6990 17.0568 17.0609 k = 0.3770 0.3770 0.3770 ( 3184 PWs) bands (ev): 3.2381 3.2389 4.0499 4.0561 4.7108 4.7210 5.3547 5.3586 6.6489 6.6550 7.2542 7.2635 8.1558 8.1626 8.6827 8.6854 10.4782 10.4815 10.7420 10.7493 10.8210 10.8244 10.9989 11.0038 11.1371 11.1538 11.2571 11.2687 11.3370 11.3384 11.4071 11.4151 12.3612 12.3666 12.5242 12.5376 12.6952 12.7401 12.7612 12.7653 12.7919 12.8033 12.9389 12.9942 13.0077 13.0095 13.1505 13.1633 13.8900 13.9030 13.9954 13.9993 14.4430 14.4526 14.6290 14.6439 17.1717 17.1748 k = 0.3852 0.3852 0.3852 ( 3184 PWs) bands (ev): 3.3412 3.3421 4.0638 4.0699 4.7070 4.7171 5.2873 5.2914 6.6612 6.6674 7.2067 7.2161 8.0802 8.0870 8.5595 8.5623 10.5233 10.5269 10.7600 10.7676 10.8243 10.8274 11.0059 11.0106 11.1282 11.1439 11.2510 11.2620 11.3320 11.3324 11.3801 11.3883 12.4047 12.4096 12.5610 12.5745 12.7152 12.7599 12.7601 12.7626 12.8043 12.8159 12.9351 12.9913 13.0042 13.0045 13.1339 13.1466 13.8977 13.9111 13.9913 13.9961 14.4164 14.4255 14.5759 14.5910 17.2902 17.2923 k = 0.3934 0.3934 0.3934 ( 3184 PWs) bands (ev): 3.4437 3.4447 4.0799 4.0860 4.7033 4.7132 5.2207 5.2249 6.6770 6.6833 7.1630 7.1723 8.0052 8.0120 8.4361 8.4391 10.5660 10.5699 10.7785 10.7862 10.8285 10.8314 11.0131 11.0175 11.1186 11.1333 11.2441 11.2546 11.3245 11.3247 11.3536 11.3618 12.4479 12.4522 12.5967 12.6106 12.7335 12.7616 12.7624 12.7783 12.8168 12.8289 12.9315 12.9890 12.9993 13.0012 13.1172 13.1298 13.9055 13.9192 13.9879 13.9938 14.3896 14.3983 14.5250 14.5402 17.4122 17.4132 k = 0.4016 0.4016 0.4016 ( 3190 PWs) bands (ev): 3.5451 3.5463 4.0982 4.1042 4.6994 4.7091 5.1551 5.1594 6.6962 6.7026 7.1233 7.1327 7.9310 7.9378 8.3133 8.3164 10.6064 10.6107 10.7973 10.8050 10.8337 10.8361 11.0205 11.0247 11.1084 11.1221 11.2366 11.2467 11.3143 11.3147 11.3287 11.3356 12.4905 12.4944 12.6307 12.6454 12.7490 12.7656 12.7659 12.7951 12.8292 12.8423 12.9280 12.9873 12.9946 12.9978 13.1003 13.1129 13.9134 13.9274 13.9855 13.9921 14.3627 14.3711 14.4763 14.4915 17.5374 17.5375 k = 0.4098 0.4098 0.4098 ( 3190 PWs) bands (ev): 3.6450 3.6463 4.1187 4.1247 4.6951 4.7046 5.0907 5.0951 6.7187 6.7252 7.0882 7.0976 7.8578 7.8646 8.1918 8.1950 10.6447 10.6493 10.8165 10.8237 10.8402 10.8418 11.0282 11.0320 11.0975 11.1103 11.2285 11.2382 11.2966 11.3032 11.3098 11.3098 12.5324 12.5358 12.6624 12.6788 12.7592 12.7733 12.7749 12.8104 12.8415 12.8558 12.9245 12.9859 12.9902 12.9943 13.0832 13.0958 13.9217 13.9359 13.9840 13.9914 14.3358 14.3441 14.4297 14.4449 17.6648 17.6658 k = 0.4180 0.4180 0.4180 ( 3184 PWs) bands (ev): 3.7429 3.7444 4.1414 4.1473 4.6899 4.6992 5.0275 5.0321 6.7442 6.7508 7.0582 7.0675 7.7857 7.7925 8.0722 8.0756 10.6811 10.6860 10.8360 10.8402 10.8484 10.8500 11.0361 11.0393 11.0860 11.0982 11.2199 11.2292 11.2727 11.2846 11.2902 11.2959 12.5731 12.5763 12.6912 12.7103 12.7661 12.7840 12.7880 12.8244 12.8534 12.8692 12.9211 12.9847 12.9858 12.9908 13.0661 13.0787 13.9304 13.9447 13.9836 13.9916 14.3090 14.3172 14.3851 14.4003 17.7948 17.7969 k = 0.4262 0.4262 0.4262 ( 3184 PWs) bands (ev): 3.8382 3.8399 4.1663 4.1722 4.6836 4.6926 4.9658 4.9704 6.7729 6.7795 7.0337 7.0429 7.7149 7.7217 7.9554 7.9590 10.7156 10.7209 10.8510 10.8556 10.8558 10.8664 11.0442 11.0464 11.0739 11.0860 11.2107 11.2199 11.2482 11.2601 11.2756 11.2816 12.6125 12.6154 12.7165 12.7398 12.7733 12.7981 12.8013 12.8370 12.8648 12.8822 12.9176 12.9811 12.9832 12.9871 13.0489 13.0616 13.9396 13.9541 13.9843 13.9929 14.2824 14.2906 14.3428 14.3579 17.9273 17.9304 k = 0.4344 0.4344 0.4344 ( 3184 PWs) bands (ev): 3.9304 3.9324 4.1934 4.1992 4.6756 4.6844 4.9056 4.9103 6.8044 6.8111 7.0153 7.0244 7.6454 7.6522 7.8420 7.8459 10.7485 10.7541 10.8600 10.8640 10.8753 10.8853 11.0520 11.0525 11.0614 11.0750 11.2009 11.2103 11.2242 11.2364 11.2598 11.2662 12.6502 12.6530 12.7382 12.7667 12.7815 12.8137 12.8153 12.8483 12.8755 12.8946 12.9138 12.9760 12.9813 12.9833 13.0317 13.0445 13.9495 13.9640 13.9862 13.9954 14.2561 14.2643 14.3027 14.3175 18.0617 18.0661 k = 0.4426 0.4426 0.4426 ( 3178 PWs) bands (ev): 4.0188 4.0211 4.2226 4.2284 4.6655 4.6740 4.8469 4.8518 6.8388 6.8455 7.0036 7.0126 7.5775 7.5843 7.7329 7.7371 10.7799 10.7857 10.8695 10.8731 10.8947 10.9043 11.0484 11.0501 11.0611 11.0715 11.1902 11.2005 11.2010 11.2143 11.2430 11.2498 12.6860 12.6888 12.7571 12.7909 12.7910 12.8252 12.8343 12.8582 12.8856 12.9062 12.9099 12.9702 12.9787 12.9797 13.0149 13.0276 13.9603 13.9748 13.9896 13.9993 14.2301 14.2386 14.2648 14.2793 18.1975 18.2032 k = 0.4508 0.4508 0.4508 ( 3169 PWs) bands (ev): 4.1029 4.1055 4.2540 4.2597 4.6528 4.6609 4.7900 4.7949 6.8759 6.8827 6.9991 7.0080 7.5112 7.5180 7.6288 7.6333 10.8099 10.8159 10.8795 10.8829 10.9136 10.9228 11.0350 11.0393 11.0698 11.0768 11.1774 11.1791 11.1906 11.1951 11.2254 11.2325 12.7196 12.7226 12.7742 12.8014 12.8121 12.8357 12.8535 12.8669 12.8949 12.9057 12.9168 12.9635 12.9751 12.9761 12.9988 13.0110 13.9721 13.9864 13.9945 14.0047 14.2047 14.2134 14.2293 14.2434 18.3339 18.3413 k = 0.4590 0.4590 0.4590 ( 3169 PWs) bands (ev): 4.1819 4.1849 4.2875 4.2931 4.6368 4.6445 4.7347 4.7397 6.9158 6.9226 7.0025 7.0111 7.4466 7.4534 7.5306 7.5354 10.8384 10.8445 10.8901 10.8935 10.9313 10.9397 11.0214 11.0259 11.0787 11.0846 11.1589 11.1616 11.1802 11.1805 11.2072 11.2145 12.7506 12.7539 12.7905 12.8129 12.8298 12.8454 12.8713 12.8738 12.9011 12.9032 12.9255 12.9556 12.9699 12.9728 12.9843 12.9947 13.9848 13.9991 14.0012 14.0119 14.1799 14.1888 14.1962 14.2099 18.4701 18.4794 k = 0.4672 0.4672 0.4672 ( 3169 PWs) bands (ev): 4.2554 4.2588 4.3231 4.3286 4.6169 4.6242 4.6813 4.6864 6.9582 6.9651 7.0143 7.0226 7.3839 7.3907 7.4390 7.4442 10.8653 10.8715 10.9014 10.9048 10.9469 10.9540 11.0075 11.0119 11.0878 11.0932 11.1417 11.1450 11.1684 11.1704 11.1890 11.1963 12.7787 12.7826 12.8063 12.8251 12.8439 12.8543 12.8785 12.8868 12.8960 12.9105 12.9316 12.9467 12.9619 12.9700 12.9738 12.9789 13.9987 14.0097 14.0128 14.0209 14.1560 14.1650 14.1656 14.1787 18.6047 18.6164 k = 0.4754 0.4754 0.4754 ( 3175 PWs) bands (ev): 4.3229 4.3267 4.3608 4.3663 4.5924 4.5993 4.6296 4.6349 7.0032 7.0101 7.0348 7.0429 7.3231 7.3298 7.3549 7.3604 10.8906 10.8967 10.9132 10.9167 10.9589 10.9640 10.9936 10.9977 11.0970 11.1021 11.1288 11.1309 11.1576 11.1600 11.1712 11.1781 12.8034 12.8080 12.8219 12.8378 12.8542 12.8625 12.8803 12.8904 12.8994 12.9167 12.9334 12.9373 12.9520 12.9635 12.9680 12.9685 14.0136 14.0201 14.0276 14.0320 14.1329 14.1376 14.1421 14.1500 18.7355 18.7504 k = 0.4836 0.4836 0.4836 ( 3184 PWs) bands (ev): 4.3839 4.3882 4.4006 4.4059 4.5629 4.5694 4.5799 4.5853 7.0506 7.0577 7.0646 7.0724 7.2644 7.2710 7.2789 7.2847 10.9138 10.9196 10.9256 10.9292 10.9652 10.9676 10.9798 10.9835 11.1062 11.1111 11.1221 11.1223 11.1475 11.1494 11.1549 11.1606 12.8247 12.8295 12.8367 12.8500 12.8603 12.8697 12.8777 12.8842 12.9094 12.9213 12.9286 12.9311 12.9429 12.9488 12.9668 12.9671 14.0295 14.0325 14.0437 14.0452 14.1111 14.1125 14.1201 14.1238 18.8590 18.8788 k = 0.4918 0.4918 0.4918 ( 3184 PWs) bands (ev): 4.4384 4.4424 4.4430 4.4475 4.5276 4.5321 4.5338 4.5377 7.1003 7.1037 7.1076 7.1114 7.2079 7.2117 7.2143 7.2177 10.9345 10.9382 10.9394 10.9422 10.9633 10.9640 10.9664 10.9694 11.1151 11.1178 11.1226 11.1236 11.1380 11.1380 11.1420 11.1446 12.8429 12.8467 12.8495 12.8592 12.8619 12.8702 12.8747 12.8781 12.9179 12.9236 12.9242 12.9281 12.9344 12.9356 12.9668 12.9669 14.0457 14.0463 14.0610 14.0610 14.0911 14.0914 14.0993 14.1003 18.9680 18.9805 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): 4.4863 4.4863 4.4863 4.4863 4.4863 4.4863 4.4970 4.4970 7.1461 7.1461 7.1598 7.1598 7.1598 7.1598 7.1599 7.1599 10.9485 10.9485 10.9552 10.9552 10.9553 10.9553 10.9554 10.9554 11.1205 11.1205 11.1316 11.1316 11.1317 11.1317 11.1317 11.1317 12.8581 12.8581 12.8583 12.8583 12.8583 12.8583 12.8758 12.8758 12.9260 12.9260 12.9260 12.9260 12.9261 12.9261 12.9670 12.9670 14.0559 14.0559 14.0793 14.0793 14.0795 14.0795 14.0796 14.0796 19.0329 19.0329 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): 4.4863 4.4863 4.4863 4.4863 4.4863 4.4863 4.4970 4.4970 7.1461 7.1461 7.1598 7.1598 7.1598 7.1598 7.1599 7.1599 10.9485 10.9485 10.9552 10.9552 10.9553 10.9553 10.9554 10.9554 11.1205 11.1205 11.1316 11.1316 11.1317 11.1317 11.1317 11.1317 12.8581 12.8581 12.8583 12.8583 12.8583 12.8583 12.8758 12.8758 12.9260 12.9260 12.9260 12.9260 12.9261 12.9261 12.9670 12.9670 14.0559 14.0559 14.0793 14.0793 14.0795 14.0795 14.0796 14.0796 19.0329 19.0329 k = 0.4900 0.5000 0.4900 ( 3184 PWs) bands (ev): 4.4406 4.4406 4.4454 4.4454 4.5297 4.5297 4.5356 4.5356 7.1022 7.1022 7.1096 7.1097 7.2096 7.2096 7.2158 7.2158 10.9361 10.9362 10.9409 10.9410 10.9641 10.9642 10.9674 10.9675 11.1165 11.1165 11.1229 11.1230 11.1380 11.1380 11.1434 11.1434 12.8443 12.8444 12.8536 12.8537 12.8671 12.8672 12.8765 12.8766 12.9196 12.9197 12.9274 12.9274 12.9348 12.9349 12.9669 12.9669 14.0459 14.0461 14.0610 14.0612 14.0911 14.0912 14.0996 14.0998 18.9743 18.9743 k = 0.4800 0.5000 0.4800 ( 3184 PWs) bands (ev): 4.3926 4.3926 4.3973 4.3973 4.5712 4.5712 4.5771 4.5771 7.0579 7.0579 7.0653 7.0654 7.2712 7.2712 7.2774 7.2774 10.9185 10.9186 10.9245 10.9246 10.9719 10.9720 10.9771 10.9772 11.1115 11.1115 11.1180 11.1181 11.1498 11.1499 11.1575 11.1576 12.8275 12.8276 12.8416 12.8417 12.8678 12.8678 12.8793 12.8793 12.9143 12.9144 12.9311 12.9312 12.9456 12.9457 12.9671 12.9672 14.0310 14.0312 14.0445 14.0447 14.1115 14.1117 14.1217 14.1219 18.8814 18.8824 k = 0.4700 0.5000 0.4700 ( 3176 PWs) bands (ev): 4.3421 4.3421 4.3466 4.3466 4.6109 4.6109 4.6168 4.6168 7.0194 7.0194 7.0269 7.0269 7.3384 7.3384 7.3445 7.3445 10.8990 10.8991 10.9062 10.9063 10.9761 10.9762 10.9835 10.9837 11.1087 11.1088 11.1169 11.1169 11.1643 11.1643 11.1736 11.1736 12.8086 12.8087 12.8251 12.8252 12.8632 12.8632 12.8807 12.8808 12.9088 12.9090 12.9354 12.9355 12.9569 12.9570 12.9699 12.9700 14.0170 14.0172 14.0299 14.0301 14.1348 14.1350 14.1456 14.1458 18.7778 18.7784 k = 0.4600 0.5000 0.4600 ( 3170 PWs) bands (ev): 4.2891 4.2891 4.2934 4.2934 4.6491 4.6491 4.6551 4.6552 6.9867 6.9868 6.9943 6.9943 7.4109 7.4109 7.4167 7.4167 10.8781 10.8782 10.8863 10.8864 10.9770 10.9771 10.9864 10.9865 11.1089 11.1090 11.1189 11.1190 11.1805 11.1805 11.1910 11.1911 12.7880 12.7880 12.8056 12.8058 12.8556 12.8556 12.8786 12.8787 12.9029 12.9030 12.9372 12.9373 12.9674 12.9676 12.9776 12.9777 14.0044 14.0046 14.0171 14.0173 14.1601 14.1603 14.1713 14.1714 18.6680 18.6686 k = 0.4500 0.5000 0.4500 ( 3166 PWs) bands (ev): 4.2337 4.2337 4.2378 4.2378 4.6862 4.6862 4.6922 4.6923 6.9598 6.9598 6.9674 6.9674 7.4882 7.4883 7.4939 7.4939 10.8560 10.8561 10.8650 10.8651 10.9754 10.9755 10.9861 10.9862 11.1119 11.1119 11.1234 11.1235 11.1980 11.1981 11.2096 11.2096 12.7657 12.7658 12.7840 12.7841 12.8454 12.8455 12.8725 12.8726 12.8973 12.8974 12.9361 12.9361 12.9783 12.9784 12.9888 12.9889 13.9933 13.9935 14.0060 14.0062 14.1871 14.1873 14.1985 14.1987 18.5544 18.5550 k = 0.4400 0.5000 0.4400 ( 3176 PWs) bands (ev): 4.1760 4.1760 4.1798 4.1798 4.7223 4.7223 4.7284 4.7284 6.9384 6.9384 6.9460 6.9460 7.5701 7.5702 7.5755 7.5756 10.8328 10.8329 10.8425 10.8426 10.9718 10.9719 10.9833 10.9834 11.1170 11.1170 11.1296 11.1296 11.2166 11.2166 11.2289 11.2289 12.7419 12.7420 12.7605 12.7606 12.8330 12.8331 12.8619 12.8620 12.8926 12.8927 12.9332 12.9332 12.9900 12.9901 13.0010 13.0011 13.9837 13.9838 13.9965 13.9966 14.2156 14.2158 14.2272 14.2274 18.4384 18.4387 k = 0.4300 0.5000 0.4300 ( 3180 PWs) bands (ev): 4.1161 4.1161 4.1196 4.1196 4.7579 4.7579 4.7640 4.7640 6.9225 6.9225 6.9300 6.9301 7.6562 7.6563 7.6614 7.6614 10.8087 10.8087 10.8190 10.8191 10.9669 10.9670 10.9787 10.9788 11.1236 11.1236 11.1370 11.1370 11.2358 11.2359 11.2488 11.2488 12.7166 12.7167 12.7353 12.7354 12.8186 12.8187 12.8478 12.8479 12.8887 12.8888 12.9296 12.9296 13.0024 13.0025 13.0134 13.0135 13.9754 13.9756 13.9884 13.9885 14.2457 14.2459 14.2574 14.2576 18.3213 18.3269 k = 0.4200 0.5000 0.4200 ( 3188 PWs) bands (ev): 4.0543 4.0543 4.0575 4.0575 4.7931 4.7932 4.7993 4.7993 6.9117 6.9117 6.9192 6.9192 7.7461 7.7461 7.7510 7.7510 10.7836 10.7837 10.7945 10.7946 10.9613 10.9614 10.9732 10.9733 11.1311 11.1312 11.1450 11.1451 11.2554 11.2554 11.2688 11.2689 12.6899 12.6900 12.7087 12.7088 12.8026 12.8027 12.8311 12.8312 12.8852 12.8853 12.9256 12.9257 13.0150 13.0151 13.0258 13.0259 13.9684 13.9685 13.9816 13.9817 14.2771 14.2773 14.2889 14.2891 18.2037 18.2044 k = 0.4100 0.5000 0.4100 ( 3192 PWs) bands (ev): 3.9906 3.9907 3.9937 3.9937 4.8284 4.8284 4.8345 4.8345 6.9059 6.9059 6.9134 6.9134 7.8392 7.8393 7.8439 7.8440 10.7577 10.7577 10.7691 10.7691 10.9552 10.9553 10.9672 10.9672 11.1392 11.1392 11.1535 11.1536 11.2751 11.2752 11.2889 11.2890 12.6618 12.6618 12.6808 12.6809 12.7853 12.7854 12.8126 12.8128 12.8818 12.8819 12.9216 12.9217 13.0277 13.0278 13.0381 13.0382 13.9625 13.9626 13.9759 13.9761 14.3098 14.3100 14.3217 14.3219 18.0865 18.0867 k = 0.4000 0.5000 0.4000 ( 3188 PWs) bands (ev): 3.9256 3.9256 3.9284 3.9284 4.8638 4.8638 4.8699 4.8700 6.9048 6.9049 6.9122 6.9122 7.9353 7.9353 7.9398 7.9399 10.7308 10.7309 10.7426 10.7427 10.9491 10.9492 10.9610 10.9611 11.1475 11.1475 11.1623 11.1623 11.2947 11.2948 11.3088 11.3089 12.6323 12.6323 12.6516 12.6516 12.7670 12.7671 12.7931 12.7932 12.8784 12.8785 12.9176 12.9177 13.0406 13.0407 13.0504 13.0505 13.9576 13.9577 13.9713 13.9714 14.3437 14.3439 14.3557 14.3559 17.9700 17.9719 k = 0.3900 0.5000 0.3900 ( 3192 PWs) bands (ev): 3.8592 3.8593 3.8618 3.8618 4.8997 4.8997 4.9058 4.9058 6.9082 6.9082 6.9155 6.9155 8.0338 8.0339 8.0382 8.0382 10.7029 10.7029 10.7151 10.7151 10.9431 10.9431 10.9549 10.9549 11.1558 11.1558 11.1711 11.1711 11.3139 11.3140 11.3283 11.3284 12.6014 12.6015 12.6211 12.6212 12.7480 12.7481 12.7729 12.7731 12.8749 12.8750 12.9136 12.9136 13.0534 13.0536 13.0627 13.0629 13.9534 13.9536 13.9675 13.9676 14.3787 14.3789 14.3908 14.3910 17.8547 17.8547 k = 0.3800 0.5000 0.3800 ( 3190 PWs) bands (ev): 3.7920 3.7920 3.7944 3.7944 4.9362 4.9362 4.9422 4.9423 6.9159 6.9159 6.9230 6.9230 8.1343 8.1344 8.1385 8.1385 10.6739 10.6740 10.6865 10.6865 10.9373 10.9373 10.9490 10.9491 11.1641 11.1641 11.1798 11.1799 11.3326 11.3327 11.3472 11.3472 12.5693 12.5694 12.5895 12.5895 12.7287 12.7288 12.7527 12.7528 12.8716 12.8717 12.9096 12.9097 13.0663 13.0665 13.0752 13.0753 13.9500 13.9501 13.9643 13.9644 14.4148 14.4150 14.4270 14.4272 17.7409 17.7411 k = 0.3700 0.5000 0.3700 ( 3182 PWs) bands (ev): 3.7241 3.7241 3.7263 3.7263 4.9734 4.9734 4.9795 4.9795 6.9275 6.9275 6.9345 6.9345 8.2364 8.2365 8.2404 8.2405 10.6438 10.6439 10.6567 10.6567 10.9319 10.9319 10.9436 10.9437 11.1721 11.1722 11.1884 11.1884 11.3506 11.3506 11.3653 11.3654 12.5361 12.5362 12.5568 12.5568 12.7091 12.7093 12.7327 12.7329 12.8684 12.8685 12.9058 12.9058 13.0793 13.0795 13.0878 13.0880 13.9471 13.9472 13.9617 13.9618 14.4519 14.4521 14.4643 14.4644 17.6289 17.6289 k = 0.3600 0.5000 0.3600 ( 3188 PWs) bands (ev): 3.6557 3.6557 3.6578 3.6578 5.0116 5.0116 5.0176 5.0176 6.9429 6.9429 6.9497 6.9497 8.3396 8.3396 8.3434 8.3435 10.6123 10.6124 10.6255 10.6256 10.9269 10.9269 10.9387 10.9387 11.1799 11.1799 11.1967 11.1967 11.3676 11.3677 11.3825 11.3825 12.5018 12.5019 12.5230 12.5230 12.6896 12.6897 12.7134 12.7135 12.8653 12.8654 12.9022 12.9022 13.0924 13.0925 13.1007 13.1009 13.9446 13.9447 13.9594 13.9595 14.4900 14.4901 14.5025 14.5027 17.5190 17.5190 k = 0.3500 0.5000 0.3500 ( 3190 PWs) bands (ev): 3.5872 3.5872 3.5892 3.5892 5.0508 5.0508 5.0568 5.0568 6.9618 6.9618 6.9685 6.9685 8.4434 8.4434 8.4471 8.4471 10.5795 10.5795 10.5929 10.5930 10.9224 10.9224 10.9343 10.9343 11.1873 11.1873 11.2047 11.2047 11.3836 11.3837 11.3986 11.3986 12.4667 12.4668 12.4883 12.4884 12.6704 12.6705 12.6950 12.6951 12.8626 12.8627 12.8989 12.8989 13.1056 13.1057 13.1140 13.1141 13.9423 13.9424 13.9573 13.9574 14.5291 14.5292 14.5418 14.5420 17.4113 17.4114 k = 0.3400 0.5000 0.3400 ( 3190 PWs) bands (ev): 3.5188 3.5188 3.5206 3.5206 5.0911 5.0911 5.0971 5.0971 6.9841 6.9841 6.9906 6.9906 8.5473 8.5473 8.5509 8.5510 10.5451 10.5452 10.5588 10.5589 10.9185 10.9185 10.9305 10.9306 11.1942 11.1943 11.2122 11.2123 11.3985 11.3986 11.4135 11.4136 12.4309 12.4310 12.4530 12.4530 12.6517 12.6518 12.6777 12.6778 12.8602 12.8603 12.8960 12.8960 13.1189 13.1190 13.1276 13.1277 13.9402 13.9403 13.9554 13.9555 14.5692 14.5694 14.5822 14.5823 17.3061 17.3061 k = 0.3300 0.5000 0.3300 ( 3190 PWs) bands (ev): 3.4507 3.4507 3.4524 3.4524 5.1326 5.1326 5.1386 5.1387 7.0096 7.0096 7.0159 7.0159 8.6509 8.6510 8.6544 8.6545 10.5092 10.5092 10.5231 10.5232 10.9152 10.9152 10.9275 10.9275 11.2007 11.2008 11.2193 11.2194 11.4122 11.4122 11.4272 11.4273 12.3947 12.3947 12.4170 12.4171 12.6338 12.6339 12.6615 12.6617 12.8584 12.8585 12.8937 12.8937 13.1323 13.1324 13.1416 13.1417 13.9381 13.9382 13.9535 13.9536 14.6105 14.6106 14.6237 14.6238 17.2036 17.2036 k = 0.3200 0.5000 0.3200 ( 3194 PWs) bands (ev): 3.3831 3.3831 3.3847 3.3847 5.1753 5.1754 5.1814 5.1814 7.0380 7.0381 7.0442 7.0442 8.7537 8.7538 8.7572 8.7572 10.4716 10.4716 10.4857 10.4857 10.9125 10.9126 10.9251 10.9251 11.2066 11.2067 11.2258 11.2259 11.4246 11.4246 11.4396 11.4397 12.3581 12.3581 12.3806 12.3807 12.6166 12.6167 12.6467 12.6468 12.8572 12.8573 12.8921 12.8922 13.1460 13.1461 13.1561 13.1562 13.9360 13.9361 13.9514 13.9515 14.6528 14.6530 14.6663 14.6664 17.1037 17.1038 k = 0.3100 0.5000 0.3100 ( 3184 PWs) bands (ev): 3.3162 3.3162 3.3177 3.3178 5.2194 5.2194 5.2255 5.2255 7.0693 7.0693 7.0752 7.0752 8.8553 8.8553 8.8587 8.8587 10.4322 10.4323 10.4465 10.4465 10.9106 10.9107 10.9234 10.9235 11.2120 11.2120 11.2317 11.2318 11.4357 11.4358 11.4508 11.4508 12.3213 12.3214 12.3440 12.3441 12.6004 12.6005 12.6331 12.6332 12.8568 12.8570 12.8914 12.8915 13.1601 13.1602 13.1710 13.1711 13.9337 13.9338 13.9492 13.9493 14.6965 14.6966 14.7102 14.7103 17.0068 17.0068 k = 0.3000 0.5000 0.3000 ( 3184 PWs) bands (ev): 3.2502 3.2503 3.2517 3.2517 5.2648 5.2648 5.2709 5.2710 7.1032 7.1032 7.1089 7.1089 8.9550 8.9551 8.9584 8.9584 10.3910 10.3910 10.4054 10.4054 10.9094 10.9094 10.9225 10.9225 11.2166 11.2166 11.2368 11.2369 11.4457 11.4457 11.4606 11.4607 12.2846 12.2846 12.3073 12.3073 12.5851 12.5852 12.6206 12.6207 12.8575 12.8576 12.8919 12.8920 13.1743 13.1744 13.1864 13.1865 13.9311 13.9312 13.9468 13.9469 14.7413 14.7414 14.7553 14.7554 16.9129 16.9129 k = 0.2900 0.5000 0.2900 ( 3180 PWs) bands (ev): 3.1853 3.1853 3.1867 3.1867 5.3115 5.3116 5.3177 5.3177 7.1396 7.1396 7.1451 7.1451 9.0525 9.0526 9.0559 9.0559 10.3480 10.3480 10.3625 10.3625 10.9087 10.9088 10.9222 10.9222 11.2204 11.2205 11.2412 11.2412 11.4544 11.4545 11.4693 11.4694 12.2479 12.2480 12.2706 12.2706 12.5708 12.5708 12.6091 12.6092 12.8592 12.8594 12.8936 12.8937 13.1890 13.1890 13.2022 13.2023 13.9283 13.9284 13.9440 13.9440 14.7875 14.7876 14.8018 14.8019 16.8221 16.8221 k = 0.2800 0.5000 0.2800 ( 3188 PWs) bands (ev): 3.1216 3.1216 3.1229 3.1229 5.3596 5.3596 5.3658 5.3659 7.1782 7.1782 7.1835 7.1835 9.1471 9.1472 9.1505 9.1505 10.3031 10.3032 10.3177 10.3177 10.9087 10.9088 10.9225 10.9226 11.2235 11.2235 11.2446 11.2446 11.4621 11.4622 11.4768 11.4769 12.2115 12.2115 12.2340 12.2340 12.5571 12.5572 12.5983 12.5984 12.8623 12.8624 12.8966 12.8967 13.2039 13.2039 13.2184 13.2185 13.9249 13.9250 13.9407 13.9408 14.8350 14.8352 14.8497 14.8498 16.7344 16.7345 k = 0.2700 0.5000 0.2700 ( 3192 PWs) bands (ev): 3.0592 3.0592 3.0604 3.0605 5.4090 5.4090 5.4153 5.4153 7.2190 7.2190 7.2240 7.2241 9.2384 9.2384 9.2418 9.2418 10.2566 10.2567 10.2712 10.2712 10.9093 10.9094 10.9235 10.9235 11.2257 11.2257 11.2471 11.2472 11.4689 11.4689 11.4833 11.4834 12.1755 12.1755 12.1978 12.1979 12.5443 12.5443 12.5882 12.5883 12.8668 12.8670 12.9012 12.9013 13.2191 13.2192 13.2351 13.2351 13.9211 13.9212 13.9370 13.9371 14.8840 14.8841 14.8989 14.8990 16.6501 16.6501 k = 0.2600 0.5000 0.2600 ( 3192 PWs) bands (ev): 2.9983 2.9983 2.9995 2.9995 5.4597 5.4598 5.4660 5.4661 7.2618 7.2618 7.2666 7.2666 9.3256 9.3257 9.3291 9.3291 10.2087 10.2088 10.2233 10.2233 10.9104 10.9104 10.9249 10.9250 11.2271 11.2272 11.2488 11.2488 11.4748 11.4748 11.4889 11.4890 12.1401 12.1402 12.1622 12.1622 12.5320 12.5320 12.5785 12.5786 12.8730 12.8732 12.9075 12.9076 13.2348 13.2348 13.2522 13.2522 13.9168 13.9169 13.9328 13.9328 14.9342 14.9343 14.9495 14.9496 16.5692 16.5692 k = 0.2500 0.5000 0.2500 ( 3180 PWs) bands (ev): 2.9390 2.9390 2.9401 2.9401 5.5117 5.5117 5.5181 5.5181 7.3063 7.3064 7.3109 7.3109 9.4081 9.4082 9.4116 9.4117 10.1599 10.1599 10.1745 10.1745 10.9120 10.9120 10.9269 10.9270 11.2279 11.2279 11.2496 11.2497 11.4799 11.4800 11.4937 11.4938 12.1055 12.1055 12.1272 12.1272 12.5203 12.5203 12.5690 12.5691 12.8810 12.8811 12.9155 12.9156 13.2508 13.2509 13.2697 13.2698 13.9120 13.9121 13.9280 13.9281 14.9858 14.9859 15.0014 15.0015 16.4917 16.4917 k = 0.2400 0.5000 0.2400 ( 3200 PWs) bands (ev): 2.8813 2.8814 2.8824 2.8824 5.5649 5.5649 5.5713 5.5713 7.3525 7.3525 7.3567 7.3568 9.4848 9.4848 9.4884 9.4884 10.1108 10.1108 10.1253 10.1253 10.9137 10.9138 10.9291 10.9292 11.2278 11.2278 11.2495 11.2496 11.4842 11.4842 11.4975 11.4976 12.0716 12.0716 12.0929 12.0929 12.5087 12.5087 12.5594 12.5595 12.8905 12.8906 12.9251 12.9252 13.2670 13.2671 13.2875 13.2875 13.9065 13.9066 13.9226 13.9227 15.0382 15.0383 15.0541 15.0542 16.4179 16.4179 k = 0.2300 0.5000 0.2300 ( 3196 PWs) bands (ev): 2.8255 2.8255 2.8265 2.8265 5.6193 5.6193 5.6257 5.6258 7.4001 7.4001 7.4040 7.4040 9.5542 9.5542 9.5578 9.5578 10.0630 10.0631 10.0774 10.0774 10.9158 10.9159 10.9316 10.9317 11.2272 11.2272 11.2488 11.2489 11.4877 11.4878 11.5006 11.5007 12.0388 12.0388 12.0597 12.0597 12.4974 12.4974 12.5498 12.5498 12.9019 12.9020 12.9364 12.9365 13.2836 13.2837 13.3056 13.3056 13.9004 13.9005 13.9167 13.9168 15.0914 15.0915 15.1076 15.1077 16.3478 16.3478 k = 0.2200 0.5000 0.2200 ( 3188 PWs) bands (ev): 2.7715 2.7716 2.7725 2.7725 5.6748 5.6748 5.6813 5.6813 7.4489 7.4489 7.4525 7.4525 9.6135 9.6136 9.6169 9.6169 10.0194 10.0194 10.0332 10.0333 10.9180 10.9181 10.9343 10.9344 11.2261 11.2262 11.2476 11.2476 11.4904 11.4904 11.5027 11.5028 12.0071 12.0071 12.0275 12.0275 12.4863 12.4863 12.5399 12.5400 12.9149 12.9150 12.9492 12.9493 13.3005 13.3006 13.3241 13.3241 13.8938 13.8939 13.9102 13.9103 15.1446 15.1447 15.1611 15.1612 16.2816 16.2816 k = 0.2100 0.5000 0.2100 ( 3188 PWs) bands (ev): 2.7195 2.7195 2.7204 2.7205 5.7312 5.7313 5.7378 5.7378 7.4987 7.4987 7.5020 7.5020 9.6577 9.6578 9.6605 9.6605 9.9852 9.9852 9.9980 9.9980 10.9202 10.9202 10.9369 10.9370 11.2247 11.2247 11.2459 11.2459 11.4919 11.4919 11.5037 11.5038 11.9767 11.9768 11.9966 11.9966 12.4752 12.4752 12.5298 12.5299 12.9293 12.9294 12.9634 12.9635 13.3175 13.3176 13.3427 13.3428 13.8866 13.8867 13.9031 13.9032 15.1971 15.1971 15.2138 15.2139 16.2196 16.2196 k = 0.2000 0.5000 0.2000 ( 3194 PWs) bands (ev): 2.6695 2.6695 2.6704 2.6704 5.7886 5.7886 5.7952 5.7952 7.5493 7.5493 7.5521 7.5521 9.6782 9.6782 9.6809 9.6809 9.9690 9.9691 9.9795 9.9795 10.9221 10.9222 10.9393 10.9394 11.2230 11.2230 11.2439 11.2439 11.4921 11.4921 11.5034 11.5035 11.9479 11.9479 11.9672 11.9672 12.4642 12.4642 12.5195 12.5195 12.9449 12.9450 12.9787 12.9788 13.3347 13.3348 13.3615 13.3616 13.8787 13.8788 13.8955 13.8956 15.2476 15.2477 15.2646 15.2647 16.1619 16.1619 k = 0.1900 0.5000 0.1900 ( 3190 PWs) bands (ev): 2.6216 2.6216 2.6225 2.6225 5.8468 5.8468 5.8534 5.8535 7.6003 7.6003 7.6027 7.6028 9.6686 9.6686 9.6736 9.6736 9.9762 9.9763 9.9839 9.9840 10.9238 10.9239 10.9415 10.9416 11.2212 11.2212 11.2417 11.2418 11.4906 11.4907 11.5015 11.5016 11.9209 11.9209 11.9395 11.9396 12.4533 12.4533 12.5090 12.5090 12.9617 12.9618 12.9952 12.9953 13.3521 13.3521 13.3805 13.3805 13.8705 13.8706 13.8874 13.8875 15.2950 15.2951 15.3121 15.3122 16.1088 16.1088 k = 0.1800 0.5000 0.1800 ( 3194 PWs) bands (ev): 2.5759 2.5759 2.5767 2.5767 5.9056 5.9057 5.9123 5.9123 7.6515 7.6515 7.6535 7.6535 9.6351 9.6352 9.6425 9.6425 10.0014 10.0014 10.0072 10.0073 10.9252 10.9252 10.9434 10.9434 11.2193 11.2194 11.2395 11.2395 11.4873 11.4874 11.4978 11.4978 11.8960 11.8960 11.9138 11.9139 12.4424 12.4425 12.4983 12.4984 12.9791 12.9792 13.0123 13.0124 13.3695 13.3695 13.3995 13.3995 13.8617 13.8618 13.8789 13.8790 15.3375 15.3375 15.3545 15.3546 16.0606 16.0607 k = 0.1700 0.5000 0.1700 ( 3190 PWs) bands (ev): 2.5323 2.5324 2.5331 2.5331 5.9650 5.9650 5.9717 5.9717 7.7025 7.7025 7.7042 7.7042 9.5880 9.5880 9.5969 9.5969 10.0351 10.0351 10.0403 10.0404 10.9260 10.9261 10.9447 10.9448 11.2175 11.2176 11.2372 11.2373 11.4818 11.4819 11.4918 11.4919 11.8734 11.8734 11.8904 11.8904 12.4319 12.4319 12.4878 12.4878 12.9972 12.9973 13.0300 13.0301 13.3869 13.3869 13.4184 13.4185 13.8526 13.8526 13.8700 13.8701 15.3732 15.3732 15.3901 15.3902 16.0176 16.0177 k = 0.1600 0.5000 0.1600 ( 3190 PWs) bands (ev): 2.4911 2.4911 2.4918 2.4918 6.0247 6.0247 6.0314 6.0314 7.7529 7.7530 7.7543 7.7543 9.5338 9.5338 9.5438 9.5438 10.0713 10.0714 10.0766 10.0766 10.9262 10.9263 10.9455 10.9455 11.2158 11.2159 11.2350 11.2350 11.4738 11.4739 11.4835 11.4836 11.8533 11.8534 11.8693 11.8694 12.4215 12.4216 12.4773 12.4773 13.0155 13.0156 13.0480 13.0481 13.4041 13.4042 13.4373 13.4373 13.8432 13.8432 13.8609 13.8610 15.4004 15.4005 15.4171 15.4172 15.9796 15.9797 k = 0.1500 0.5000 0.1500 ( 3192 PWs) bands (ev): 2.4521 2.4521 2.4527 2.4528 6.0844 6.0844 6.0912 6.0912 7.8023 7.8023 7.8036 7.8037 9.4764 9.4764 9.4870 9.4870 10.1071 10.1072 10.1127 10.1128 10.9259 10.9259 10.9456 10.9456 11.2142 11.2142 11.2327 11.2328 11.4634 11.4635 11.4727 11.4728 11.8359 11.8359 11.8508 11.8508 12.4116 12.4116 12.4671 12.4671 13.0340 13.0340 13.0660 13.0661 13.4212 13.4212 13.4558 13.4558 13.8336 13.8337 13.8517 13.8518 15.4180 15.4181 15.4345 15.4346 15.9464 15.9464 k = 0.1400 0.5000 0.1400 ( 3196 PWs) bands (ev): 2.4154 2.4155 2.4161 2.4161 6.1440 6.1440 6.1509 6.1509 7.8501 7.8501 7.8517 7.8517 9.4177 9.4177 9.4288 9.4288 10.1411 10.1412 10.1471 10.1472 10.9248 10.9249 10.9450 10.9450 11.2125 11.2126 11.2305 11.2305 11.4505 11.4506 11.4595 11.4596 11.8211 11.8211 11.8347 11.8348 12.4020 12.4020 12.4572 12.4572 13.0522 13.0523 13.0840 13.0841 13.4379 13.4380 13.4740 13.4740 13.8240 13.8241 13.8425 13.8426 15.4258 15.4259 15.4420 15.4421 15.9171 15.9172 k = 0.1300 0.5000 0.1300 ( 3200 PWs) bands (ev): 2.3812 2.3812 2.3818 2.3818 6.2032 6.2033 6.2102 6.2102 7.8959 7.8959 7.8980 7.8980 9.3592 9.3592 9.3708 9.3708 10.1727 10.1728 10.1792 10.1792 10.9230 10.9231 10.9436 10.9437 11.2109 11.2110 11.2281 11.2281 11.4355 11.4356 11.4443 11.4443 11.8087 11.8087 11.8211 11.8211 12.3930 12.3930 12.4478 12.4478 13.0703 13.0703 13.1017 13.1018 13.4542 13.4543 13.4916 13.4916 13.8146 13.8146 13.8336 13.8337 15.4245 15.4245 15.4406 15.4407 15.8909 15.8910 k = 0.1200 0.5000 0.1200 ( 3200 PWs) bands (ev): 2.3493 2.3494 2.3499 2.3499 6.2617 6.2617 6.2687 6.2687 7.9392 7.9392 7.9420 7.9420 9.3020 9.3020 9.3140 9.3140 10.2018 10.2018 10.2086 10.2087 10.9206 10.9207 10.9414 10.9415 11.2092 11.2093 11.2255 11.2256 11.4188 11.4189 11.4273 11.4274 11.7985 11.7985 11.8097 11.8098 12.3845 12.3845 12.4389 12.4389 13.0877 13.0878 13.1189 13.1190 13.4698 13.4698 13.5084 13.5084 13.8055 13.8055 13.8251 13.8252 15.4157 15.4158 15.4319 15.4319 15.8668 15.8669 k = 0.1100 0.5000 0.1100 ( 3204 PWs) bands (ev): 2.3199 2.3200 2.3204 2.3205 6.3190 6.3191 6.3261 6.3261 7.9793 7.9793 7.9829 7.9829 9.2470 9.2470 9.2594 9.2594 10.2281 10.2281 10.2354 10.2354 10.9174 10.9175 10.9384 10.9385 11.2074 11.2075 11.2226 11.2227 11.4010 11.4011 11.4094 11.4095 11.7903 11.7903 11.8003 11.8004 12.3766 12.3766 12.4306 12.4306 13.1046 13.1047 13.1355 13.1356 13.4845 13.4846 13.5242 13.5242 13.7969 13.7969 13.8172 13.8173 15.4013 15.4014 15.4175 15.4176 15.8441 15.8441 k = 0.1000 0.5000 0.1000 ( 3200 PWs) bands (ev): 2.2930 2.2930 2.2935 2.2935 6.3748 6.3749 6.3819 6.3819 8.0158 8.0159 8.0203 8.0203 9.1952 9.1952 9.2080 9.2080 10.2518 10.2518 10.2595 10.2595 10.9136 10.9137 10.9346 10.9347 11.2053 11.2054 11.2194 11.2195 11.3830 11.3831 11.3910 11.3911 11.7836 11.7836 11.7927 11.7927 12.3694 12.3694 12.4230 12.4230 13.1207 13.1208 13.1515 13.1515 13.4982 13.4982 13.5387 13.5388 13.7889 13.7890 13.8102 13.8103 15.3833 15.3834 15.3994 15.3995 15.8226 15.8226 k = 0.0900 0.5000 0.0900 ( 3208 PWs) bands (ev): 2.2686 2.2686 2.2690 2.2690 6.4286 6.4286 6.4357 6.4357 8.0482 8.0482 8.0534 8.0534 9.1474 9.1474 9.1605 9.1605 10.2729 10.2729 10.2810 10.2810 10.9091 10.9092 10.9299 10.9300 11.2029 11.2030 11.2157 11.2157 11.3653 11.3655 11.3728 11.3729 11.7782 11.7782 11.7864 11.7864 12.3628 12.3628 12.4160 12.4160 13.1359 13.1360 13.1665 13.1665 13.5105 13.5105 13.5517 13.5518 13.7819 13.7819 13.8042 13.8042 15.3633 15.3634 15.3792 15.3793 15.8022 15.8023 k = 0.0800 0.5000 0.0800 ( 3196 PWs) bands (ev): 2.2467 2.2467 2.2471 2.2471 6.4797 6.4797 6.4869 6.4869 8.0758 8.0758 8.0819 8.0819 9.1044 9.1044 9.1178 9.1178 10.2916 10.2916 10.3001 10.3001 10.9042 10.9042 10.9245 10.9246 11.2002 11.2003 11.2115 11.2115 11.3489 11.3490 11.3557 11.3558 11.7739 11.7739 11.7814 11.7814 12.3570 12.3570 12.4099 12.4099 13.1502 13.1502 13.1806 13.1806 13.5214 13.5214 13.5631 13.5631 13.7759 13.7759 13.7994 13.7994 15.3428 15.3429 15.3582 15.3583 15.7833 15.7834 k = 0.0700 0.5000 0.0700 ( 3192 PWs) bands (ev): 2.2273 2.2273 2.2276 2.2277 6.5275 6.5275 6.5347 6.5347 8.0985 8.0985 8.1053 8.1053 9.0668 9.0668 9.0803 9.0803 10.3080 10.3080 10.3168 10.3169 10.8988 10.8988 10.9184 10.9185 11.1971 11.1971 11.2069 11.2070 11.3342 11.3343 11.3400 11.3401 11.7704 11.7704 11.7773 11.7773 12.3518 12.3518 12.4044 12.4044 13.1632 13.1632 13.1935 13.1936 13.5306 13.5306 13.5724 13.5725 13.7711 13.7711 13.7958 13.7958 15.3228 15.3228 15.3374 15.3375 15.7661 15.7661 k = 0.0600 0.5000 0.0600 ( 3200 PWs) bands (ev): 2.2105 2.2105 2.2108 2.2108 6.5712 6.5712 6.5786 6.5786 8.1162 8.1162 8.1235 8.1235 9.0350 9.0350 9.0486 9.0486 10.3220 10.3220 10.3312 10.3313 10.8931 10.8932 10.9118 10.9118 11.1935 11.1936 11.2021 11.2022 11.3215 11.3216 11.3263 11.3264 11.7675 11.7675 11.7740 11.7740 12.3473 12.3473 12.3996 12.3996 13.1748 13.1749 13.2051 13.2051 13.5380 13.5380 13.5797 13.5797 13.7674 13.7674 13.7934 13.7934 15.3040 15.3040 15.3177 15.3178 15.7506 15.7507 k = 0.0500 0.5000 0.0500 ( 3204 PWs) bands (ev): 2.1962 2.1962 2.1965 2.1965 6.6102 6.6102 6.6176 6.6176 8.1291 8.1291 8.1369 8.1369 9.0092 9.0092 9.0227 9.0227 10.3339 10.3339 10.3434 10.3434 10.8876 10.8877 10.9050 10.9050 11.1895 11.1896 11.1975 11.1976 11.3107 11.3108 11.3150 11.3151 11.7652 11.7652 11.7714 11.7714 12.3435 12.3435 12.3955 12.3955 13.1851 13.1851 13.2153 13.2153 13.5438 13.5438 13.5852 13.5852 13.7649 13.7649 13.7921 13.7922 15.2872 15.2872 15.2999 15.3000 15.7374 15.7374 k = 0.0400 0.5000 0.0400 ( 3204 PWs) bands (ev): 2.1845 2.1846 2.1848 2.1848 6.6436 6.6436 6.6511 6.6511 8.1378 8.1378 8.1459 8.1459 8.9891 8.9891 9.0024 9.0024 10.3436 10.3436 10.3534 10.3534 10.8824 10.8825 10.8984 10.8985 11.1855 11.1856 11.1934 11.1935 11.3020 11.3021 11.3064 11.3065 11.7634 11.7634 11.7694 11.7694 12.3404 12.3404 12.3922 12.3922 13.1937 13.1938 13.2239 13.2240 13.5481 13.5481 13.5890 13.5890 13.7634 13.7634 13.7918 13.7918 15.2729 15.2729 15.2845 15.2845 15.7263 15.7264 k = 0.0300 0.5000 0.0300 ( 3202 PWs) bands (ev): 2.1755 2.1755 2.1757 2.1757 6.6707 6.6707 6.6782 6.6782 8.1431 8.1431 8.1514 8.1514 8.9745 8.9745 8.9875 8.9875 10.3512 10.3512 10.3611 10.3612 10.8780 10.8781 10.8925 10.8926 11.1818 11.1819 11.1901 11.1902 11.2952 11.2952 11.3002 11.3002 11.7621 11.7621 11.7679 11.7679 12.3380 12.3380 12.3896 12.3896 13.2007 13.2007 13.2309 13.2309 13.5511 13.5511 13.5915 13.5915 13.7627 13.7627 13.7919 13.7919 15.2615 15.2615 15.2720 15.2720 15.7177 15.7177 k = 0.0200 0.5000 0.0200 ( 3202 PWs) bands (ev): 2.1690 2.1690 2.1691 2.1692 6.6906 6.6906 6.6982 6.6982 8.1461 8.1461 8.1544 8.1544 8.9646 8.9646 8.9774 8.9774 10.3566 10.3566 10.3667 10.3667 10.8746 10.8746 10.8879 10.8879 11.1788 11.1789 11.1877 11.1878 11.2904 11.2904 11.2960 11.2960 11.7611 11.7611 11.7669 11.7669 12.3363 12.3363 12.3878 12.3878 13.2057 13.2057 13.2359 13.2360 13.5530 13.5530 13.5929 13.5929 13.7624 13.7624 13.7923 13.7923 15.2531 15.2532 15.2627 15.2627 15.7114 15.7114 k = 0.0100 0.5000 0.0100 ( 3206 PWs) bands (ev): 2.1651 2.1651 2.1652 2.1652 6.7028 6.7028 6.7104 6.7104 8.1474 8.1474 8.1558 8.1558 8.9589 8.9589 8.9715 8.9715 10.3598 10.3599 10.3701 10.3701 10.8725 10.8725 10.8849 10.8849 11.1769 11.1769 11.1862 11.1862 11.2875 11.2875 11.2936 11.2936 11.7606 11.7606 11.7662 11.7662 12.3352 12.3352 12.3867 12.3867 13.2088 13.2088 13.2390 13.2390 13.5540 13.5540 13.5936 13.5936 13.7623 13.7623 13.7927 13.7927 15.2481 15.2481 15.2570 15.2570 15.7077 15.7077 k = 0.0000 0.5000-0.0000 ( 3218 PWs) bands (ev): 2.1638 2.1638 2.1639 2.1639 6.7069 6.7069 6.7145 6.7145 8.1478 8.1478 8.1561 8.1561 8.9571 8.9571 8.9696 8.9696 10.3609 10.3609 10.3712 10.3712 10.8718 10.8718 10.8838 10.8838 11.1762 11.1762 11.1857 11.1857 11.2864 11.2864 11.2928 11.2928 11.7603 11.7603 11.7660 11.7660 12.3347 12.3347 12.3862 12.3862 13.2097 13.2097 13.2400 13.2400 13.5542 13.5542 13.5937 13.5937 13.7622 13.7622 13.7928 13.7928 15.2464 15.2464 15.2551 15.2551 15.7064 15.7064 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): 3.3267 3.3267 3.3267 3.3267 4.4121 4.4121 4.4122 4.4122 8.8516 8.8516 8.8516 8.8516 9.4492 9.4492 9.4493 9.4493 9.6445 9.6445 9.6445 9.6445 10.3933 10.3933 10.3934 10.3934 11.4395 11.4395 11.4395 11.4395 11.9575 11.9575 11.9577 11.9577 12.2735 12.2735 12.2736 12.2736 12.3169 12.3169 12.3170 12.3170 12.5827 12.5827 12.5829 12.5829 13.2482 13.2482 13.2484 13.2484 14.2127 14.2127 14.2127 14.2127 14.8320 14.8320 14.8323 14.8323 16.2124 16.2124 k = 0.5000 0.5000 0.0139 ( 3184 PWs) bands (ev): 3.3277 3.3277 3.3278 3.3279 4.4130 4.4130 4.4132 4.4132 8.8374 8.8375 8.8383 8.8384 9.4458 9.4458 9.4462 9.4462 9.6565 9.6565 9.6574 9.6575 10.3941 10.3942 10.3942 10.3943 11.4380 11.4381 11.4382 11.4382 11.9530 11.9531 11.9574 11.9576 12.2741 12.2742 12.2745 12.2745 12.3152 12.3154 12.3219 12.3221 12.5821 12.5823 12.5839 12.5840 13.2476 13.2477 13.2478 13.2480 14.2111 14.2112 14.2115 14.2116 14.8307 14.8309 14.8314 14.8316 16.2149 16.2150 k = 0.5000 0.5000 0.0278 ( 3192 PWs) bands (ev): 3.3309 3.3309 3.3311 3.3311 4.4157 4.4158 4.4161 4.4162 8.7984 8.7985 8.8001 8.8001 9.4360 9.4361 9.4368 9.4368 9.6911 9.6911 9.6928 9.6928 10.3966 10.3967 10.3968 10.3969 11.4339 11.4339 11.4341 11.4342 11.9442 11.9443 11.9528 11.9529 12.2763 12.2764 12.2773 12.2773 12.3173 12.3175 12.3302 12.3303 12.5823 12.5825 12.5858 12.5860 13.2465 13.2467 13.2467 13.2470 14.2071 14.2072 14.2079 14.2079 14.8274 14.8276 14.8288 14.8290 16.2236 16.2237 k = 0.5000 0.5000 0.0417 ( 3192 PWs) bands (ev): 3.3363 3.3363 3.3366 3.3366 4.4204 4.4204 4.4210 4.4210 8.7401 8.7401 8.7423 8.7424 9.4199 9.4199 9.4210 9.4210 9.7428 9.7429 9.7451 9.7452 10.4008 10.4009 10.4010 10.4011 11.4272 11.4272 11.4275 11.4276 11.9317 11.9319 11.9440 11.9441 12.2800 12.2801 12.2820 12.2820 12.3232 12.3233 12.3412 12.3413 12.5833 12.5835 12.5885 12.5887 13.2448 13.2450 13.2451 13.2453 14.2007 14.2008 14.2019 14.2019 14.8222 14.8224 14.8243 14.8245 16.2385 16.2386 k = 0.5000 0.5000 0.0556 ( 3184 PWs) bands (ev): 3.3438 3.3438 3.3442 3.3442 4.4269 4.4270 4.4277 4.4277 8.6682 8.6682 8.6709 8.6709 9.3976 9.3976 9.3990 9.3991 9.8060 9.8060 9.8087 9.8087 10.4065 10.4066 10.4069 10.4070 11.4180 11.4180 11.4185 11.4185 11.9161 11.9162 11.9313 11.9315 12.2850 12.2851 12.2884 12.2885 12.3323 12.3325 12.3544 12.3546 12.5851 12.5853 12.5920 12.5921 13.2424 13.2427 13.2429 13.2431 14.1923 14.1924 14.1938 14.1938 14.8153 14.8155 14.8179 14.8182 16.2596 16.2597 k = 0.5000 0.5000 0.0694 ( 3184 PWs) bands (ev): 3.3534 3.3534 3.3540 3.3540 4.4352 4.4353 4.4362 4.4362 8.5872 8.5872 8.5901 8.5902 9.3691 9.3692 9.3709 9.3709 9.8760 9.8760 9.8790 9.8790 10.4137 10.4138 10.4142 10.4143 11.4066 11.4066 11.4072 11.4073 11.8977 11.8979 11.9154 11.9155 12.2915 12.2915 12.2966 12.2967 12.3443 12.3444 12.3695 12.3696 12.5877 12.5879 12.5961 12.5963 13.2394 13.2396 13.2400 13.2402 14.1821 14.1822 14.1838 14.1839 14.8065 14.8067 14.8096 14.8098 16.2867 16.2868 k = 0.5000 0.5000 0.0833 ( 3192 PWs) bands (ev): 3.3652 3.3652 3.3658 3.3658 4.4453 4.4454 4.4465 4.4465 8.5001 8.5002 8.5034 8.5034 9.3348 9.3348 9.3368 9.3368 9.9496 9.9497 9.9529 9.9529 10.4222 10.4223 10.4228 10.4229 11.3932 11.3932 11.3940 11.3940 11.8772 11.8773 11.8967 11.8968 12.2993 12.2994 12.3065 12.3065 12.3584 12.3585 12.3859 12.3860 12.5911 12.5912 12.6010 12.6011 13.2357 13.2359 13.2365 13.2367 14.1705 14.1706 14.1724 14.1725 14.7959 14.7961 14.7994 14.7996 16.3198 16.3199 k = 0.5000 0.5000 0.0972 ( 3200 PWs) bands (ev): 3.3791 3.3791 3.3798 3.3799 4.4571 4.4571 4.4584 4.4585 8.4092 8.4093 8.4127 8.4127 9.2948 9.2948 9.2970 9.2971 10.0248 10.0248 10.0282 10.0283 10.4320 10.4321 10.4327 10.4328 11.3781 11.3782 11.3791 11.3791 11.8548 11.8549 11.8757 11.8758 12.3086 12.3087 12.3179 12.3179 12.3742 12.3743 12.4034 12.4035 12.5953 12.5954 12.6065 12.6067 13.2315 13.2317 13.2324 13.2326 14.1578 14.1579 14.1599 14.1599 14.7837 14.7839 14.7875 14.7877 16.3588 16.3589 k = 0.5000 0.5000 0.1111 ( 3196 PWs) bands (ev): 3.3951 3.3951 3.3960 3.3960 4.4705 4.4705 4.4720 4.4721 8.3160 8.3161 8.3197 8.3197 9.2494 9.2494 9.2519 9.2519 10.0999 10.1000 10.1036 10.1036 10.4429 10.4430 10.4438 10.4439 11.3618 11.3618 11.3629 11.3630 11.8310 11.8311 11.8529 11.8530 12.3196 12.3196 12.3309 12.3310 12.3914 12.3915 12.4218 12.4219 12.6004 12.6006 12.6130 12.6131 13.2267 13.2269 13.2277 13.2280 14.1444 14.1445 14.1466 14.1467 14.7698 14.7700 14.7738 14.7740 16.4035 16.4036 k = 0.5000 0.5000 0.1250 ( 3200 PWs) bands (ev): 3.4132 3.4132 3.4142 3.4142 4.4853 4.4854 4.4871 4.4872 8.2216 8.2216 8.2254 8.2254 9.1988 9.1988 9.2015 9.2015 10.1740 10.1740 10.1778 10.1779 10.4549 10.4550 10.4559 10.4560 11.3444 11.3445 11.3458 11.3458 11.8060 11.8061 11.8285 11.8286 12.3319 12.3320 12.3454 12.3455 12.4097 12.4098 12.4408 12.4409 12.6064 12.6066 12.6201 12.6203 13.2213 13.2216 13.2225 13.2227 14.1306 14.1307 14.1328 14.1329 14.7545 14.7547 14.7585 14.7587 16.4539 16.4540 k = 0.5000 0.5000 0.1389 ( 3184 PWs) bands (ev): 3.4334 3.4334 3.4345 3.4345 4.5016 4.5017 4.5036 4.5037 8.1267 8.1267 8.1307 8.1307 9.1433 9.1434 9.1462 9.1463 10.2463 10.2463 10.2504 10.2504 10.4678 10.4679 10.4691 10.4692 11.3265 11.3265 11.3280 11.3280 11.7801 11.7802 11.8030 11.8031 12.3457 12.3458 12.3614 12.3615 12.4289 12.4290 12.4604 12.4605 12.6135 12.6137 12.6282 12.6284 13.2155 13.2157 13.2169 13.2171 14.1168 14.1168 14.1189 14.1190 14.7378 14.7380 14.7417 14.7419 16.5099 16.5100 k = 0.5000 0.5000 0.1528 ( 3192 PWs) bands (ev): 3.4556 3.4556 3.4568 3.4568 4.5191 4.5192 4.5214 4.5214 8.0320 8.0320 8.0362 8.0362 9.0833 9.0833 9.0864 9.0864 10.3159 10.3160 10.3203 10.3203 10.4816 10.4817 10.4831 10.4832 11.3081 11.3082 11.3098 11.3098 11.7532 11.7533 11.7764 11.7765 12.3608 12.3608 12.3786 12.3787 12.4488 12.4489 12.4803 12.4804 12.6214 12.6216 12.6369 12.6371 13.2091 13.2094 13.2106 13.2109 14.1029 14.1030 14.1049 14.1050 14.7195 14.7197 14.7232 14.7234 16.5712 16.5713 k = 0.5000 0.5000 0.1667 ( 3200 PWs) bands (ev): 3.4798 3.4798 3.4811 3.4812 4.5377 4.5378 4.5402 4.5402 7.9382 7.9382 7.9426 7.9426 9.0190 9.0190 9.0222 9.0223 10.3824 10.3825 10.3871 10.3872 10.4962 10.4963 10.4982 10.4983 11.2897 11.2898 11.2916 11.2916 11.7258 11.7259 11.7490 11.7491 12.3771 12.3771 12.3971 12.3971 12.4693 12.4693 12.5005 12.5005 12.6304 12.6305 12.6463 12.6465 13.2023 13.2025 13.2039 13.2041 14.0893 14.0894 14.0912 14.0913 14.6999 14.7000 14.7033 14.7035 16.6377 16.6377 k = 0.5000 0.5000 0.1806 ( 3200 PWs) bands (ev): 3.5061 3.5061 3.5075 3.5075 4.5572 4.5573 4.5599 4.5600 7.8457 7.8457 7.8503 7.8503 8.9508 8.9508 8.9542 8.9542 10.4452 10.4452 10.4505 10.4505 10.5119 10.5120 10.5146 10.5146 11.2715 11.2716 11.2735 11.2736 11.6978 11.6979 11.7210 11.7211 12.3945 12.3946 12.4166 12.4167 12.4903 12.4904 12.5208 12.5209 12.6404 12.6406 12.6566 12.6568 13.1950 13.1952 13.1967 13.1969 14.0762 14.0763 14.0779 14.0780 14.6791 14.6792 14.6821 14.6823 16.7092 16.7093 k = 0.5000 0.5000 0.1944 ( 3192 PWs) bands (ev): 3.5342 3.5343 3.5358 3.5358 4.5774 4.5774 4.5803 4.5804 7.7551 7.7551 7.7599 7.7599 8.8790 8.8791 8.8826 8.8826 10.5016 10.5017 10.5083 10.5083 10.5304 10.5305 10.5345 10.5345 11.2538 11.2539 11.2560 11.2561 11.6695 11.6696 11.6925 11.6926 12.4130 12.4131 12.4372 12.4373 12.5119 12.5119 12.5413 12.5414 12.6516 12.6517 12.6676 12.6678 13.1872 13.1874 13.1891 13.1893 14.0637 14.0638 14.0650 14.0651 14.6571 14.6573 14.6597 14.6599 16.7856 16.7857 k = 0.5000 0.5000 0.2083 ( 3192 PWs) bands (ev): 3.5644 3.5644 3.5660 3.5660 4.5980 4.5980 4.6012 4.6012 7.6667 7.6667 7.6717 7.6717 8.8040 8.8041 8.8077 8.8078 10.5382 10.5383 10.5407 10.5407 10.5710 10.5711 10.5712 10.5712 11.2367 11.2368 11.2390 11.2391 11.6409 11.6410 11.6636 11.6637 12.4324 12.4325 12.4586 12.4586 12.5338 12.5339 12.5618 12.5619 12.6638 12.6640 12.6794 12.6795 13.1790 13.1792 13.1809 13.1811 14.0518 14.0519 14.0528 14.0529 14.6339 14.6341 14.6360 14.6362 16.8667 16.8668 k = 0.5000 0.5000 0.2222 ( 3196 PWs) bands (ev): 3.5963 3.5963 3.5981 3.5981 4.6187 4.6187 4.6222 4.6222 7.5811 7.5811 7.5863 7.5863 8.7262 8.7263 8.7300 8.7301 10.5590 10.5591 10.5591 10.5591 10.6202 10.6203 10.6226 10.6226 11.2204 11.2205 11.2229 11.2229 11.6120 11.6121 11.6344 11.6344 12.4525 12.4525 12.4805 12.4806 12.5561 12.5562 12.5822 12.5823 12.6773 12.6774 12.6918 12.6920 13.1703 13.1705 13.1723 13.1725 14.0406 14.0407 14.0412 14.0413 14.6098 14.6099 14.6113 14.6114 16.9522 16.9523 k = 0.5000 0.5000 0.2361 ( 3196 PWs) bands (ev): 3.6302 3.6302 3.6321 3.6321 4.6392 4.6393 4.6430 4.6430 7.4987 7.4987 7.5042 7.5042 8.6460 8.6460 8.6499 8.6499 10.5770 10.5771 10.5777 10.5778 10.6680 10.6680 10.6710 10.6711 11.2050 11.2051 11.2076 11.2076 11.5830 11.5831 11.6050 11.6050 12.4733 12.4733 12.5031 12.5031 12.5787 12.5788 12.6026 12.6026 12.6919 12.6920 12.7049 12.7051 13.1611 13.1613 13.1631 13.1633 14.0302 14.0303 14.0303 14.0304 14.5847 14.5848 14.5855 14.5856 17.0420 17.0430 k = 0.5000 0.5000 0.2500 ( 3196 PWs) bands (ev): 3.6657 3.6658 3.6678 3.6678 4.6592 4.6592 4.6632 4.6633 7.4201 7.4201 7.4258 7.4258 8.5636 8.5637 8.5677 8.5677 10.5953 10.5954 10.5965 10.5966 10.7125 10.7125 10.7158 10.7159 11.1907 11.1908 11.1933 11.1934 11.5539 11.5540 11.5754 11.5755 12.4945 12.4945 12.5258 12.5259 12.6015 12.6015 12.6227 12.6228 12.7076 12.7078 12.7186 12.7188 13.1516 13.1518 13.1535 13.1537 14.0203 14.0204 14.0206 14.0208 14.5587 14.5588 14.5589 14.5590 17.1358 17.1363 k = 0.5000 0.5000 0.2639 ( 3196 PWs) bands (ev): 3.7031 3.7031 3.7053 3.7053 4.6782 4.6783 4.6826 4.6826 7.3457 7.3457 7.3516 7.3516 8.4796 8.4796 8.4837 8.4838 10.6140 10.6141 10.6156 10.6156 10.7532 10.7533 10.7567 10.7568 11.1774 11.1775 11.1801 11.1802 11.5248 11.5249 11.5458 11.5458 12.5161 12.5161 12.5487 12.5488 12.6244 12.6244 12.6427 12.6427 12.7244 12.7245 12.7328 12.7330 13.1416 13.1418 13.1434 13.1436 14.0111 14.0112 14.0120 14.0121 14.5313 14.5315 14.5320 14.5321 17.2333 17.2339 k = 0.5000 0.5000 0.2778 ( 3196 PWs) bands (ev): 3.7420 3.7420 3.7444 3.7444 4.6959 4.6959 4.7005 4.7005 7.2760 7.2760 7.2822 7.2823 8.3942 8.3943 8.3985 8.3986 10.6332 10.6333 10.6350 10.6351 10.7902 10.7903 10.7938 10.7938 11.1653 11.1653 11.1680 11.1681 11.4958 11.4959 11.5162 11.5162 12.5380 12.5380 12.5715 12.5716 12.6473 12.6473 12.6625 12.6626 12.7421 12.7422 12.7474 12.7476 13.1312 13.1314 13.1328 13.1330 14.0028 14.0029 14.0044 14.0045 14.5031 14.5032 14.5045 14.5047 17.3343 17.3347 k = 0.5000 0.5000 0.2917 ( 3196 PWs) bands (ev): 3.7826 3.7826 3.7850 3.7851 4.7117 4.7117 4.7165 4.7166 7.2118 7.2118 7.2182 7.2182 8.3080 8.3080 8.3123 8.3124 10.6527 10.6528 10.6548 10.6549 10.8235 10.8236 10.8271 10.8271 11.1543 11.1544 11.1570 11.1571 11.4669 11.4670 11.4866 11.4867 12.5600 12.5600 12.5942 12.5942 12.6701 12.6702 12.6822 12.6823 12.7605 12.7606 12.7623 12.7625 13.1204 13.1205 13.1217 13.1219 13.9955 13.9956 13.9978 13.9979 14.4743 14.4744 14.4765 14.4767 17.4383 17.4384 k = 0.5000 0.5000 0.3056 ( 3172 PWs) bands (ev): 3.8246 3.8246 3.8272 3.8272 4.7251 4.7251 4.7302 4.7303 7.1534 7.1535 7.1602 7.1602 8.2211 8.2212 8.2256 8.2257 10.6727 10.6728 10.6751 10.6752 10.8533 10.8534 10.8568 10.8568 11.1446 11.1446 11.1473 11.1474 11.4383 11.4384 11.4574 11.4575 12.5822 12.5822 12.6165 12.6166 12.6928 12.6928 12.7019 12.7020 12.7775 12.7777 12.7794 12.7795 13.1091 13.1093 13.1102 13.1103 13.9894 13.9895 13.9924 13.9925 14.4451 14.4453 14.4482 14.4483 17.5453 17.5497 k = 0.5000 0.5000 0.3194 ( 3172 PWs) bands (ev): 3.8680 3.8680 3.8708 3.8708 4.7356 4.7356 4.7410 4.7410 7.1016 7.1016 7.1085 7.1086 8.1341 8.1341 8.1387 8.1387 10.6929 10.6930 10.6956 10.6957 10.8795 10.8796 10.8829 10.8830 11.1359 11.1360 11.1386 11.1387 11.4099 11.4100 11.4283 11.4284 12.6042 12.6043 12.6383 12.6384 12.7149 12.7150 12.7213 12.7214 12.7927 12.7928 12.7984 12.7985 13.0974 13.0976 13.0980 13.0982 13.9843 13.9844 13.9881 13.9883 14.4155 14.4156 14.4194 14.4196 17.6546 17.6547 k = 0.5000 0.5000 0.3333 ( 3176 PWs) bands (ev): 3.9127 3.9127 3.9157 3.9157 4.7427 4.7427 4.7483 4.7484 7.0568 7.0568 7.0640 7.0640 8.0472 8.0472 8.0519 8.0520 10.7135 10.7136 10.7164 10.7165 10.9025 10.9026 10.9057 10.9058 11.1283 11.1284 11.1310 11.1310 11.3818 11.3819 11.3995 11.3996 12.6262 12.6263 12.6596 12.6597 12.7366 12.7367 12.7405 12.7405 12.8076 12.8078 12.8174 12.8174 13.0852 13.0854 13.0854 13.0855 13.9805 13.9806 13.9851 13.9852 14.3856 14.3858 14.3904 14.3905 17.7661 17.7719 k = 0.5000 0.5000 0.3472 ( 3176 PWs) bands (ev): 3.9586 3.9586 3.9617 3.9617 4.7460 4.7460 4.7518 4.7518 7.0196 7.0196 7.0269 7.0269 7.9608 7.9608 7.9657 7.9657 10.7344 10.7344 10.7376 10.7377 10.9223 10.9224 10.9253 10.9254 11.1218 11.1219 11.1245 11.1245 11.3542 11.3543 11.3711 11.3712 12.6481 12.6481 12.6803 12.6804 12.7575 12.7576 12.7593 12.7594 12.8222 12.8224 12.8360 12.8360 13.0722 13.0724 13.0726 13.0728 13.9780 13.9781 13.9835 13.9836 14.3557 14.3558 14.3613 14.3614 17.8793 17.8800 k = 0.5000 0.5000 0.3611 ( 3184 PWs) bands (ev): 4.0055 4.0055 4.0088 4.0088 4.7449 4.7449 4.7509 4.7510 6.9904 6.9904 6.9979 6.9979 7.8753 7.8753 7.8803 7.8804 10.7554 10.7555 10.7589 10.7589 10.9391 10.9392 10.9418 10.9419 11.1164 11.1165 11.1190 11.1190 11.3271 11.3272 11.3432 11.3433 12.6697 12.6697 12.7005 12.7006 12.7775 12.7776 12.7776 12.7777 12.8362 12.8364 12.8539 12.8540 13.0585 13.0587 13.0596 13.0598 13.9769 13.9771 13.9833 13.9835 14.3258 14.3259 14.3322 14.3323 17.9937 17.9943 k = 0.5000 0.5000 0.3750 ( 3176 PWs) bands (ev): 4.0534 4.0534 4.0568 4.0568 4.7393 4.7393 4.7454 4.7455 6.9695 6.9696 6.9772 6.9772 7.7911 7.7911 7.7962 7.7963 10.7766 10.7767 10.7804 10.7805 10.9531 10.9532 10.9555 10.9556 11.1121 11.1122 11.1146 11.1147 11.3006 11.3007 11.3159 11.3160 12.6911 12.6912 12.7203 12.7204 12.7950 12.7951 12.7966 12.7967 12.8496 12.8498 12.8711 12.8711 13.0445 13.0446 13.0463 13.0465 13.9775 13.9777 13.9848 13.9849 14.2962 14.2964 14.3034 14.3035 18.1090 18.1137 k = 0.5000 0.5000 0.3889 ( 3184 PWs) bands (ev): 4.1019 4.1019 4.1055 4.1055 4.7288 4.7288 4.7350 4.7351 6.9573 6.9574 6.9651 6.9651 7.7084 7.7085 7.7137 7.7138 10.7979 10.7980 10.8019 10.8020 10.9643 10.9644 10.9663 10.9664 11.1087 11.1088 11.1113 11.1113 11.2749 11.2750 11.2893 11.2894 12.7122 12.7123 12.7395 12.7396 12.8115 12.8115 12.8143 12.8144 12.8620 12.8621 12.8870 12.8871 13.0300 13.0301 13.0328 13.0329 13.9797 13.9798 13.9878 13.9880 14.2670 14.2671 14.2749 14.2750 18.2247 18.2253 k = 0.5000 0.5000 0.4028 ( 3168 PWs) bands (ev): 4.1509 4.1509 4.1548 4.1548 4.7135 4.7135 4.7197 4.7198 6.9538 6.9538 6.9616 6.9616 7.6278 7.6278 7.6333 7.6333 10.8193 10.8194 10.8235 10.8236 10.9730 10.9731 10.9746 10.9747 11.1065 11.1066 11.1090 11.1091 11.2501 11.2502 11.2636 11.2637 12.7331 12.7331 12.7583 12.7584 12.8267 12.8268 12.8305 12.8306 12.8733 12.8735 12.9016 12.9017 13.0152 13.0154 13.0191 13.0192 13.9837 13.9838 13.9927 13.9929 14.2385 14.2386 14.2471 14.2472 18.3401 18.3418 k = 0.5000 0.5000 0.4167 ( 3168 PWs) bands (ev): 4.2002 4.2003 4.2043 4.2043 4.6932 4.6933 4.6995 4.6995 6.9589 6.9590 6.9667 6.9667 7.5495 7.5495 7.5551 7.5552 10.8405 10.8406 10.8449 10.8450 10.9790 10.9791 10.9801 10.9802 11.1052 11.1053 11.1079 11.1079 11.2265 11.2266 11.2390 11.2391 12.7535 12.7536 12.7766 12.7767 12.8403 12.8404 12.8449 12.8450 12.8833 12.8835 12.9144 12.9144 13.0002 13.0004 13.0055 13.0056 13.9895 13.9896 13.9994 13.9995 14.2106 14.2107 14.2198 14.2199 18.4549 18.4552 k = 0.5000 0.5000 0.4306 ( 3156 PWs) bands (ev): 4.2496 4.2496 4.2539 4.2539 4.6683 4.6683 4.6745 4.6745 6.9725 6.9725 6.9802 6.9802 7.4740 7.4740 7.4798 7.4798 10.8614 10.8615 10.8660 10.8661 10.9824 10.9825 10.9829 10.9831 11.1050 11.1051 11.1079 11.1080 11.2044 11.2045 11.2158 11.2159 12.7736 12.7736 12.7945 12.7946 12.8522 12.8523 12.8570 12.8571 12.8922 12.8923 12.9249 12.9250 12.9854 12.9855 12.9924 12.9925 13.9973 13.9974 14.0080 14.0081 14.1837 14.1838 14.1934 14.1935 18.5679 18.5686 k = 0.5000 0.5000 0.4444 ( 3172 PWs) bands (ev): 4.2988 4.2988 4.3032 4.3032 4.6390 4.6390 4.6451 4.6451 6.9941 6.9942 7.0018 7.0018 7.4016 7.4017 7.4076 7.4077 10.8818 10.8819 10.8865 10.8866 10.9828 10.9830 10.9830 10.9831 11.1059 11.1060 11.1091 11.1091 11.1840 11.1841 11.1942 11.1943 12.7929 12.7929 12.8114 12.8116 12.8619 12.8620 12.8661 12.8662 12.8997 12.8998 12.9324 12.9324 12.9706 12.9707 12.9804 12.9805 14.0069 14.0070 14.0183 14.0185 14.1579 14.1580 14.1679 14.1680 18.6784 18.6788 k = 0.5000 0.5000 0.4583 ( 3176 PWs) bands (ev): 4.3474 4.3474 4.3520 4.3520 4.6057 4.6057 4.6117 4.6117 7.0235 7.0235 7.0310 7.0310 7.3329 7.3330 7.3391 7.3391 10.9014 10.9015 10.9061 10.9062 10.9798 10.9799 10.9807 10.9808 11.1081 11.1081 11.1118 11.1119 11.1659 11.1660 11.1747 11.1747 12.8114 12.8115 12.8275 12.8276 12.8693 12.8694 12.8716 12.8717 12.9064 12.9065 12.9355 12.9355 12.9568 12.9569 12.9716 12.9717 14.0185 14.0186 14.0308 14.0309 14.1335 14.1336 14.1436 14.1437 18.7849 18.7855 k = 0.5000 0.5000 0.4722 ( 3184 PWs) bands (ev): 4.3951 4.3951 4.3999 4.3999 4.5688 4.5688 4.5747 4.5747 7.0600 7.0600 7.0674 7.0675 7.2683 7.2684 7.2746 7.2746 10.9198 10.9199 10.9244 10.9245 10.9736 10.9737 10.9753 10.9754 11.1116 11.1117 11.1162 11.1163 11.1503 11.1504 11.1575 11.1576 12.8289 12.8290 12.8419 12.8420 12.8723 12.8724 12.8740 12.8741 12.9127 12.9128 12.9331 12.9331 12.9444 12.9445 12.9676 12.9676 14.0318 14.0320 14.0451 14.0452 14.1108 14.1110 14.1206 14.1208 18.8854 18.8874 k = 0.5000 0.5000 0.4861 ( 3184 PWs) bands (ev): 4.4415 4.4415 4.4463 4.4463 4.5289 4.5289 4.5347 4.5347 7.1031 7.1031 7.1106 7.1106 7.2084 7.2085 7.2147 7.2147 10.9366 10.9367 10.9409 10.9410 10.9645 10.9646 10.9668 10.9669 11.1166 11.1166 11.1227 11.1228 11.1380 11.1381 11.1432 11.1432 12.8448 12.8449 12.8533 12.8534 12.8678 12.8678 12.8758 12.8759 12.9191 12.9192 12.9284 12.9284 12.9342 12.9343 12.9669 12.9670 14.0463 14.0464 14.0613 14.0614 14.0908 14.0909 14.0992 14.0993 18.9759 18.9759 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): 4.4863 4.4863 4.4863 4.4863 4.4863 4.4863 4.4970 4.4970 7.1461 7.1461 7.1598 7.1598 7.1598 7.1598 7.1599 7.1599 10.9485 10.9485 10.9552 10.9552 10.9553 10.9553 10.9554 10.9554 11.1205 11.1205 11.1316 11.1316 11.1317 11.1317 11.1317 11.1317 12.8581 12.8581 12.8583 12.8583 12.8583 12.8583 12.8758 12.8758 12.9260 12.9260 12.9260 12.9260 12.9261 12.9261 12.9670 12.9670 14.0559 14.0559 14.0793 14.0793 14.0795 14.0795 14.0796 14.0796 19.0329 19.0329 Writing output data file FeSi.save init_run : 2.69s CPU 12.73s WALL ( 1 calls) electrons : 866.58s CPU 874.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.46s CPU 1.34s WALL ( 1 calls) Called by electrons: c_bands : 866.54s CPU 874.22s WALL ( 1 calls) v_of_rho : 0.22s CPU 0.83s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.22s CPU 0.47s WALL ( 1 calls) newd : 0.36s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 275 calls) cegterg : 825.54s CPU 830.71s WALL ( 882 calls) Called by sum_band: Called by *egterg: h_psi : 282.23s CPU 291.46s WALL ( 16719 calls) s_psi : 47.37s CPU 48.36s WALL ( 16719 calls) g_psi : 0.63s CPU 0.68s WALL ( 15562 calls) cdiaghg : 388.81s CPU 385.27s WALL ( 15837 calls) cegterg:over : 65.79s CPU 63.07s WALL ( 15562 calls) cegterg:upda : 11.48s CPU 15.45s WALL ( 15562 calls) cegterg:last : 10.35s CPU 11.11s WALL ( 2200 calls) Called by h_psi: h_psi:vloc : 187.26s CPU 195.14s WALL ( 16719 calls) h_psi:vnl : 94.73s CPU 95.56s WALL ( 16719 calls) add_vuspsi : 33.54s CPU 38.65s WALL ( 16719 calls) General routines calbec : 61.14s CPU 56.75s WALL ( 16719 calls) fft : 0.41s CPU 0.98s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 180.30s CPU 186.05s WALL ( 1544924 calls) interpolate : 0.05s CPU 0.10s WALL ( 4 calls) davcio : 0.03s CPU 3.63s WALL ( 550 calls) Parallel routines fft_scatter : 123.07s CPU 127.78s WALL ( 1544947 calls) PWSCF : 15m11.56s CPU 16m12.31s WALL This run was terminated on: 18:35:43 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=